Materials Data on CaF3 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/1758086/
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资源简介：
CaF3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca is bonded to twelve F atoms to form a mixture of face, edge, and corner-sharing CaF12 cuboctahedra. There are eight shorter (2.49 Å) and four longer (2.69 Å) Ca–F bond lengths. There are two inequivalent F sites. In the first F site, F is bonded to four equivalent Ca atoms to form a mixture of edge and corner-sharing FCa4 tetrahedra. In the second F site, F is bonded in a square co-planar geometry to four equivalent Ca atoms.
提供机构：
LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
创建时间：
2021-01-15
