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DOE OSTI · 1307743

Materials Data on Ba(GaSe2)2 by Materials Project

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Abstract

BaGa2Se4 crystallizes in the orthorhombic Cccm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.42 Å) and four longer (3.45 Å) Ba–Se bond lengths. Ga3+ is bonded to four Se2- atoms to form edge-sharing GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.44–2.47 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Ga3+ atoms. In the second Se2- site, Se2- is bonded to two equivalent Ba2+ and two equivalent Ga3+ atoms to form a mixture of distorted edge and corner-sharing SeBa2Ga2 trigonal pyramids.

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36 MATERIALS SCIENCEBa(GaSe2)2Ba-Ga-Secrystal structure

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2020-07-15. Materials Data on Ba(GaSe2)2 by Materials Project. https://doi.org/10.17188/1307743

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