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DOE OSTI · 1746472

Materials Data on Ba(GaP)2 by Materials Project

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Abstract

BaGa2P2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded to six P3- atoms to form distorted edge-sharing BaP6 pentagonal pyramids. There are a spread of Ba–P bond distances ranging from 3.22–3.37 Å. There are two inequivalent Ga2+ sites. In the first Ga2+ site, Ga2+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are a spread of Ga–P bond distances ranging from 2.44–2.49 Å. In the second Ga2+ site, Ga2+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are a spread of Ga–P bond distances ranging from 2.44–2.48 Å. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded to three equivalent Ba2+ and three Ga2+ atoms to form a mixture of distorted edge and corner-sharing PBa3Ga3 octahedra. The corner-sharing octahedra tilt angles range from 23–100°. In the second P3- site, P3- is bonded to three equivalent Ba2+ and three Ga2+ atoms to form a mixture of distorted edge and corner-sharing PBa3Ga3 octahedra. The corner-sharing octahedra tilt angles range from 22–100°.

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36 MATERIALS SCIENCEBa(GaP)2Ba-Ga-Pcrystal structure

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2020-05-09. Materials Data on Ba(GaP)2 by Materials Project. https://doi.org/10.17188/1746472

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