Materials Data on TiCrAs2 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/1754376/
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资源简介：
CrAsTiAs is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ti4+ is bonded to six equivalent As3- atoms to form TiAs6 octahedra that share corners with twelve equivalent CrAs6 octahedra, edges with six equivalent TiAs6 octahedra, and faces with two equivalent CrAs6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Ti–As bond lengths are 2.62 Å. Cr2+ is bonded to six equivalent As3- atoms to form CrAs6 octahedra that share corners with twelve equivalent TiAs6 octahedra, edges with six equivalent CrAs6 octahedra, and faces with two equivalent TiAs6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Cr–As bond lengths are 2.52 Å. As3- is bonded to three equivalent Ti4+ and three equivalent Cr2+ atoms to form a mixture of distorted edge and corner-sharing AsTi3Cr3 pentagonal pyramids.
提供机构：
LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
创建时间：
2020-12-31
