Materials Data on Ca3AsP by Materials Project
收藏DataCite Commons2021-02-04 更新2025-04-09 收录
下载链接：
https://www.osti.gov/servlets/purl/1757366/
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资源简介：
Ca3AsP is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one phosphine molecule and one Ca3As framework. In the Ca3As framework, Ca2+ is bonded in a linear geometry to two equivalent As3- atoms. Both Ca–As bond lengths are 2.71 Å. As3- is bonded to six equivalent Ca2+ atoms to form corner-sharing AsCa6 octahedra. The corner-sharing octahedral tilt angles are 0°.
Ca3AsP为（立方）钙钛矿（Cubic Perovskite）结构，结晶于立方Pm-3m空间群。该结构为三维结构，由1个膦（phosphine）分子与1个Ca3As骨架构成。在Ca3As骨架中，Ca²+以线性配位几何与2个等价的As³-原子成键，Ca–As键长均为2.71埃（Å）。As³-与6个等价的Ca²+原子成键，形成共角的AsCa₆八面体（AsCa6 octahedra），共角八面体的倾斜角为0°。
提供机构：
LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
创建时间：
2021-01-16
