Materials Data on Ba(GdSe2)2 by Materials Project
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https://www.osti.gov/servlets/purl/1753732/
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资源简介：
Ba(GdSe2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.37–3.56 Å. There are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing GdSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–62°. There are a spread of Gd–Se bond distances ranging from 2.89–2.94 Å. In the second Gd3+ site, Gd3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing GdSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–62°. There are a spread of Gd–Se bond distances ranging from 2.88–2.95 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Gd3+ atoms. In the second Se2- site, Se2- is bonded to two equivalent Ba2+ and three equivalent Gd3+ atoms to form a mixture of distorted corner and edge-sharing SeBa2Gd3 square pyramids. In the third Se2- site, Se2- is bonded to two equivalent Ba2+ and three Gd3+ atoms to form a mixture of distorted corner and edge-sharing SeBa2Gd3 trigonal bipyramids. In the fourth Se2- site, Se2- is bonded to two equivalent Ba2+ and three equivalent Gd3+ atoms to form a mixture of distorted corner and edge-sharing SeBa2Gd3 trigonal bipyramids.
提供机构：
LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
创建时间：
2020-12-30
