Crystal system: cubic
| Band gap (optical, diffuse reflectance), eV |
|---|
Starting materials: Lead(II) acetate (Chemical Reagents, Sigma), concentrated aqueous HCl, CH3NH2 (40% soluble in water, Merck)
Product: MAPbCl3 single crystal ~1mm, colorless
Description: Precipitate polycrystalline MAPbCl3 from a halogenated acid solution using the method of [1]. Dissolve 1.88 g of lead(II) acetate in 40 ml concentrated to 37 wt% HCl aqueous solution warmed (~90 °C) in a water bath. Then add an excess of HCl to prevent the co-precipitation of PbCl2 in agreement with previous work [2], along with 0.45 g CH3NH2. Crystallize by cooling the solution from 90 °C to room temperature over 3 hours. Wash product with acetone and dry overnight at 100 °C in a vacuum oven. Obtain larger crystals via slow cooling from 90 to 50 °C over 3 days. Refer to Page 9299 Section 2.1 Synthesis; Figure 2.
Comment: Synthesis references: [1] A. Poglitsch and D. Weber, J. Chem. Phys., 1987, 87, 6373–6378. [2] Q. Xu, T. Eguchi, H. Nakayama, N. Nakamura and M. Kishita, Z. Naturforsch., A: Phys. Sci., 1991, 46, 240–246.
Method: UV-Vis absorption (diffuse reflectance)
Description: UV-Visible-NIR spectrophotometer (Shimadzu UV-3600) with integrating sphere attachment (ISR-3100) operating in the 300–1500 nm region. Highly refined barium sulfate powder (Wako, pure) was used as a reflectance standard. Optical absorption coefficient was determined according to the Kubelka–Munk equation. In this manner, optical band gaps for the perovskites were determined. Refer to Page 9300 Section 3.1 Paragraph 3; Figure 3,4.
Crystal system: cubic
| Band gap (optical, diffuse reflectance), eV |
|---|
Starting materials: Lead(II) acetate (Chemical Reagents, Sigma), concentrated aqueous HBr, CH3NH2 (40% soluble in water, Merck)
Product: MAPbBr3 single crystal ~0.1mm, bright red/orange
Description: Precipitate polycrystalline MAPbBr3 from a halogenated acid solution using the method of [1]. Dissolve 1.88 g of lead(II) acetate in 40 ml concentrated to 48 wt% HBr aqueous solution warmed (~90 °C) in a water bath. Then add another 2 ml of HBr solution with 0.45 g CH3NH2. Crystallize by cooling the solution from 90 °C to room temperature over 3 hours. Wash product with acetone and dry overnight at 100 °C in a vacuum oven. Obtain larger crystals via slow cooling from 90 to 50 °C over 3 days. Refer to Page 9299 Section 2.1 Synthesis; Figure 1.
Comment: Synthesis references: [1] A. Poglitsch and D. Weber, J. Chem. Phys., 1987, 87, 6373–6378. [2] Q. Xu, T. Eguchi, H. Nakayama, N. Nakamura and M. Kishita, Z. Naturforsch., A: Phys. Sci., 1991, 46, 240–246.
Method: UV-Vis absorption (diffuse reflectance)
Description: UV-Visible-NIR spectrophotometer (Shimadzu UV-3600) with integrating sphere attachment (ISR-3100) operating in the 300–1500 nm region. Highly refined barium sulfate powder (Wako, pure) was used as a reflectance standard. Optical absorption coefficient was determined according to the Kubelka–Munk equation. In this manner, optical band gaps for the perovskites were determined. Refer to Page 9300 Section 3.1 Paragraph 3; Figure 3,4.
See all entries for this property (6 total)
Crystal system: tetragonal
| Band gap (optical, diffuse reflectance), eV |
|---|
Starting materials: Lead(II) acetate (Chemical Reagents, Sigma), concentrated aqueous HI, CH3NH2 (40% soluble in water, Merck)
Product: MAPbI3 Single crystal
Description: Precipitate polycrystalline MAPbI3 from a halogenated acid solution using the method of [1]. Dissolve 1.88 g of lead(II) acetate in 40 ml concentrated to 57 wt% HI aqueous solution warmed (~90 °C) in a water bath. Then add another 2 ml of HI solution with 0.45 g CH3NH2. Crystallize by cooling the solution from 90 °C to room temperature over 3 hours. Wash product with acetone and dry overnight at 100 °C in a vacuum oven. Obtain larger crystals via slow cooling from 90 to 50 °C over 3 days. Refer to Page 9299 Section 2.1 Synthesis.
Comment: Black crystals; Synthesis references: [1] A. Poglitsch and D. Weber, J. Chem. Phys., 1987, 87, 6373–6378. [2] Q. Xu, T. Eguchi, H. Nakayama, N. Nakamura and M. Kishita, Z. Naturforsch., A: Phys. Sci., 1991, 46, 240–246.
Method: UV-Vis absorption (diffuse reflectance)
Description: UV-Visible-NIR spectrophotometer (Shimadzu UV-3600) with integrating sphere attachment (ISR-3100) operating in the 300–1500 nm region. Highly refined barium sulfate powder (Wako, pure) was used as a reflectance standard. Optical absorption coefficient was determined according to the Kubelka–Munk equation. In this manner, optical band gaps for the perovskites were determined. Refer to Page 9300 Section 3.1 Paragraph 3; Figure 3,4.
See all entries for this property (24 total)
Crystal system: cubic
| a: | 5.93129 (±4e-05) Å |
| b: | 5.93129 (±4e-05) Å |
| c: | 5.93129 (±4e-05) Å |
| α: | 90° |
| β: | 90° |
| γ: | 90° |
Starting materials: Lead(II) acetate (Chemical Reagents, Sigma), concentrated aqueous HBr, CH3NH2 (40% soluble in water, Merck)
Product: MAPbBr3 single crystal ~0.1mm, bright red/orange
Description: Precipitate polycrystalline MAPbBr3 from a halogenated acid solution using the method of [1]. Dissolve 1.88 g of lead(II) acetate in 40 ml concentrated to 48 wt% HBr aqueous solution warmed (~90 °C) in a water bath. Then add another 2 ml of HBr solution with 0.45 g CH3NH2. Crystallize by cooling the solution from 90 °C to room temperature over 3 hours. Wash product with acetone and dry overnight at 100 °C in a vacuum oven. Obtain larger crystals via slow cooling from 90 to 50 °C over 3 days. Refer to Page 9299 Section 2.1 Synthesis; Figure 1.
Comment: Synthesis references: [1] A. Poglitsch and D. Weber, J. Chem. Phys., 1987, 87, 6373–6378. [2] Q. Xu, T. Eguchi, H. Nakayama, N. Nakamura and M. Kishita, Z. Naturforsch., A: Phys. Sci., 1991, 46, 240–246.
Method: X-ray diffraction
Description: Bruker D8 Advance diffractometer (Bragg–Brentano geometry) equipped with a Cu-Ka X-ray tube operated at 40 kV and 40 mA. Refer to Page 9300 Section 3.1 Paragraph 2.
See all entries for this property (7 total)
Crystal system: cubic
| a: | 5.68415 (±6e-05) Å |
| b: | 5.68415 (±6e-05) Å |
| c: | 5.68415 (±6e-05) Å |
| α: | 90° |
| β: | 90° |
| γ: | 90° |
Starting materials: Lead(II) acetate (Chemical Reagents, Sigma), concentrated aqueous HCl, CH3NH2 (40% soluble in water, Merck)
Product: Colorless MAPbCl3 Single crystal ~1mm
Description: Precipitate polycrystalline MAPbCl3 from a halogenated acid solution using the method of [1]. Dissolve 1.88 g of lead(II) acetate in 40 ml concentrated aquous HCl solution (37 wt%) warmed (~90 °C) in a water bath. Then add an excess of HCl to prevent the co-precipitation of PbCl2 in agreement with previous work [2], along with 0.45 g CH3NH2. Crystallize by cooling the solution from 90 °C to room temperature over 3 hours. Wash product with acetone and dry overnight at 100 °C in a vacuum oven. Obtain larger crystals via slow cooling from 90 to 50 °C over 3 days.
Comment: Synthesis references: [1] A. Poglitsch and D. Weber, J. Chem. Phys., 1987, 87, 6373–6378. [2] Q. Xu, T. Eguchi, H. Nakayama, N. Nakamura and M. Kishita, Z. Naturforsch., A: Phys. Sci., 1991, 46, 240–246.
Method: Powder X-ray diffraction
Description: Bruker D8 Advance diffractometer (Bragg–Brentano geometry) equipped with a Cu-Ka X-ray tube operated at 40 kV and 40 mA. Refer to Page 9300 Section 3.1 Paragraph 2.
See all entries for this property (35 total)
Crystal system: cubic
| a: | 6.3286 (±0.0002) Å |
| b: | 6.3286 (±0.0002) Å |
| c: | 6.3286 (±0.0002) Å |
| α: | 90° |
| β: | 90° |
| γ: | 90° |
Starting materials: Lead(II) acetate (Chemical Reagents, Sigma), concentrated aqueous HI, CH3NH2 (40% soluble in water, Merck)
Product: Black MAPbI3 crystals
Description: Precipitate polycrystalline MAPbI3 from a halogenated acid solution using the method of [1]. Dissolve 1.88 g of lead(II) acetate in 40 ml concentrated to 57 wt% HI aqueous solution warmed (~90 °C) in a water bath. Then add another 2 ml of HI solution with 0.45 g CH3NH2. Crystallize by cooling the solution from 90 °C to room temperature over 3 hours. Wash product with acetone and dry overnight at 100 °C in a vacuum oven. Obtain larger crystals via slow cooling from 90 to 50 °C over 3 days.
Comment: Synthesis references: [1] A. Poglitsch and D. Weber, J. Chem. Phys., 1987, 87, 6373–6378. [2] Q. Xu, T. Eguchi, H. Nakayama, N. Nakamura and M. Kishita, Z. Naturforsch., A: Phys. Sci., 1991, 46, 240–246.
Method: Single crystal X-ray diffraction
Description: Agilent Supernova diffractometer (Mo Kα, λ = 0.71073 Å) fitted with an Atlas detector, using Mo radiation. Allow crystal of MAPbI3 to equilibrate for at least one hour after the phase transition to obtain a higher quality dataset. Automated data processing and indexing procedures contained within the CrysAlisPro software. Refer to Page 9304 Section 3.4 Paragraph 2.
See all entries for this property (35 total)
Crystal system: tetragonal
| a: | 6.3178 (±0.0005) Å |
| b: | 6.3181 (±0.0005) Å |
| c: | 6.3249 (±0.0005) Å |
| α: | 90.036 (±0.006)° |
| β: | 90.007 (±0.006)° |
| γ: | 90.04 (±0.006)° |
Starting materials: Lead(II) acetate (Chemical Reagents, Sigma), concentrated aqueous HI, CH3NH2 (40% soluble in water, Merck)
Product: Black MAPbI3 Single crystal
Description: Precipitate polycrystalline MAPbI3 from a halogenated acid solution using the method of [1]. Dissolve 1.88 g of lead(II) acetate in 40 ml concentrated to 57 wt% HI aqueous solution warmed (~90 °C) in a water bath. Then add another 2 ml of HI solution with 0.45 g CH3NH2. Crystallize by cooling the solution from 90 °C to room temperature over 3 hours. Wash product with acetone and dry overnight at 100 °C in a vacuum oven. Obtain larger crystals via slow cooling from 90 to 50 °C over 3 days.
Comment: Synthesis references: [1] A. Poglitsch and D. Weber, J. Chem. Phys., 1987, 87, 6373–6378. [2] Q. Xu, T. Eguchi, H. Nakayama, N. Nakamura and M. Kishita, Z. Naturforsch., A: Phys. Sci., 1991, 46, 240–246. Atomic positions: Table S4.
Method: X-ray diffraction
Description: Agilent Supernova diffractometer (Mo Kα, λ = 0.71073 Å) fitted with an Atlas detector, using Mo radiation. Allow crystal of MAPbI3 to equilibriate for at least one hour after the phase transition to obtain a higher quality dataset. Manual indexing routine. Refer to Page 9304 Section 3.4 Paragraph 2; SI Table S3.
Comment: P4mm space group. Two distinct cells possible, this and the hexagonal one. Choose hexagonal.
See all entries for this property (35 total)
Crystal system: hexagonal
| a: | 8.9426 (±0.0005) Å |
| b: | 8.9428 (±0.0006) Å |
| c: | 10.9465 (±0.0004) Å |
| α: | 90.009 (±0.004)° |
| β: | 90.007 (±0.004)° |
| γ: | 120 (±0.006)° |
Starting materials: Lead(II) acetate (Chemical Reagents, Sigma), concentrated aqueous HI, CH3NH2 (40% soluble in water, Merck)
Product: Black MAPbI3 Single crystal
Description: Precipitate polycrystalline MAPbI3 from a halogenated acid solution using the method of [1]. Dissolve 1.88 g of lead(II) acetate in 40 ml concentrated to 57 wt% HI aqueous solution warmed (~90 °C) in a water bath. Then add another 2 ml of HI solution with 0.45 g CH3NH2. Crystallize by cooling the solution from 90 °C to room temperature over 3 hours. Wash product with acetone and dry overnight at 100 °C in a vacuum oven. Obtain larger crystals via slow cooling from 90 to 50 °C over 3 days.
Comment: Synthesis references: [1] A. Poglitsch and D. Weber, J. Chem. Phys., 1987, 87, 6373–6378. [2] Q. Xu, T. Eguchi, H. Nakayama, N. Nakamura and M. Kishita, Z. Naturforsch., A: Phys. Sci., 1991, 46, 240–246. Atomic positions: Table S4. Atomic positions: Table S6 (R-3m) & Table S7 (R3m)
Method: X-ray diffraction
Description: Agilent Supernova diffractometer (Mo Kα, λ = 0.71073 Å) fitted with an Atlas detector, using Mo radiation. Allow crystal of MAPbI3 to equilibrate for at least one hour after the phase transition to obtain a higher quality dataset. Manual indexing routine. Refer to Page 9304 Section 3.4 Paragraph 2; SI Table S5.
Comment: Two distinct cells are possible - this and the tetragonal one. Choose this because of its higher symmetry. The equivalent rhombohedral structure has cell constants: a = 6.3222(4) Å; α = β = γ = 90.021(4)°.
See all entries for this property (35 total)
Crystal system: trigonal
| a: | 6.3222 (±0.0004) Å |
| b: | 6.3222 (±0.0004) Å |
| c: | 6.3222 (±0.0004) Å |
| α: | 90.021 (±0.004)° |
| β: | 90.021 (±0.004)° |
| γ: | 90.021 (±0.004)° |
Starting materials: Lead(II) acetate (Chemical Reagents, Sigma), concentrated aqueous HI, CH3NH2 (40% soluble in water, Merck)
Product: Black MAPbI3 Single crystal
Description: Precipitate polycrystalline MAPbI3 from a halogenated acid solution using the method of [1]. Dissolve 1.88 g of lead(II) acetate in 40 ml concentrated to 57 wt% HI aqueous solution warmed (~90 °C) in a water bath. Then add another 2 ml of HI solution with 0.45 g CH3NH2. Crystallize by cooling the solution from 90 °C to room temperature over 3 hours. Wash product with acetone and dry overnight at 100 °C in a vacuum oven. Obtain larger crystals via slow cooling from 90 to 50 °C over 3 days.
Comment: Synthesis references: [1] A. Poglitsch and D. Weber, J. Chem. Phys., 1987, 87, 6373–6378. [2] Q. Xu, T. Eguchi, H. Nakayama, N. Nakamura and M. Kishita, Z. Naturforsch., A: Phys. Sci., 1991, 46, 240–246.
Method: X-ray diffraction
Description: Agilent Supernova diffractometer (Mo Kα, λ = 0.71073 Å) fitted with an Atlas detector, using Mo radiation. Allow crystal of MAPbI3 to equilibrate for at least one hour after the phase transition to obtain a higher quality dataset. Manual indexing routine. Refer to Page 9304 Section 3.4 Paragraph 2; SI Table S5.
Comment: Equivalent to the hexagonal structure