Information card for entry 4003651

Structure parameters

• Formula: C2 H24 Mg2 N6 O12 P6
• Calculated formula: C2 H24 Mg2 N6 O12 P6
• Title of publication: Phase Transition and Negative Thermal Expansion in Guanidinium Magnesium-Hypophosphite Hybrid Perovskite
• Authors of publication: Gao, Hong-Qiang; Wei, Wen-Juan; Tan, Yu-Hui; Tang, Yun-Zhi
• Journal of publication: Chemistry of Materials
• Year of publication: 2020
• a: 8.97224 ± 0.00008 Å
• b: 9.07775 ± 0.00007 Å
• c: 15.56056 ± 0.00014 Å
• α: 105.578 ± 0.0007°
• β: 90.9202 ± 0.0007°
• γ: 118.54 ± 0.0009°
• Cell volume: 1056.74 ± 0.019 ų
• Cell temperature: 240 ± 2 K
• Ambient diffraction temperature: 240 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.037
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0979
• Weighted residual factors for all reflections included in the refinement: 0.0982
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No