Materials Data on BP4(SI)3 by Materials Project
收藏DataCite Commons2021-02-05 更新2025-04-09 收录
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https://www.osti.gov/servlets/purl/1759426/
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资源简介：
BP4(SI)3 is beta Np structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four BP4(SI)3 clusters. B3- is bonded in a tetrahedral geometry to one P3+ and three I1- atoms. The B–P bond length is 1.97 Å. There are two shorter (2.23 Å) and one longer (2.25 Å) B–I bond lengths. There are two inequivalent P3+ sites. In the first P3+ site, P3+ is bonded in a tetrahedral geometry to one B3- and three S2- atoms. There are two shorter (2.09 Å) and one longer (2.10 Å) P–S bond lengths. In the second P3+ site, P3+ is bonded in a single-bond geometry to one S2- atom. The P–S bond length is 2.11 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two P3+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two P3+ atoms. The S–P bond length is 2.11 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one B3- atom. In the second I1- site, I1- is bonded in a single-bond geometry to one B3- atom.
提供机构：
LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
创建时间：
2021-01-16
