Materials Data on Na(Ti3Se4)2 by Materials Project
收藏DataCite Commons2021-02-04 更新2025-04-09 收录
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https://www.osti.gov/servlets/purl/1750053/
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资源简介：
Na(Ti3Se4)2 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Na1+ is bonded in a distorted hexagonal planar geometry to six equivalent Se2- atoms. All Na–Se bond lengths are 3.31 Å. Ti+2.50+ is bonded to six Se2- atoms to form a mixture of edge, corner, and face-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 42–53°. There are a spread of Ti–Se bond distances ranging from 2.56–2.67 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to one Na1+ and four equivalent Ti+2.50+ atoms. In the second Se2- site, Se2- is bonded to six equivalent Ti+2.50+ atoms to form distorted face-sharing SeTi6 pentagonal pyramids.
提供机构：
LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
创建时间：
2020-12-30
