Information card for entry 4124171

Structure parameters

• Formula: B3 Ba3 Cl O9 Pb2
• Calculated formula: B3 Ba3 Cl O9 Pb2
• Title of publication: Pb2Ba3(BO3)3Cl: A Material with Large SHG Enhancement Activated by Pb-Chelated BO3 Groups.
• Authors of publication: Dong, Xiaoyu; Jing, Qun; Shi, Yunjing; Yang, Zhihua; Pan, Shilie; Poeppelmeier, Kenneth R.; Young, Joshua; Rondinelli, James M.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 29
• Pages of publication: 9417 - 9422
• a: 10.4706 ± 0.0011 Å
• b: 14.4379 ± 0.0015 Å
• c: 7.9454 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1201.1 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 20
• Hermann-Mauguin space group symbol: C 2 2 21
• Hall space group symbol: C 2c 2
• Residual factor for all reflections: 0.0205
• Residual factor for significantly intense reflections: 0.0198
• Weighted residual factors for significantly intense reflections: 0.0506
• Weighted residual factors for all reflections included in the refinement: 0.0509
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No