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DOE OSTI · 1307956

Materials Data on Ba2GeP2 by Materials Project

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Abstract

Ba2GeP2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six P3- atoms. There are a spread of Ba–P bond distances ranging from 3.21–3.67 Å. In the second Ba2+ site, Ba2+ is bonded to six P3- atoms to form edge-sharing BaP6 octahedra. There are a spread of Ba–P bond distances ranging from 3.26–3.47 Å. Ge2+ is bonded in a distorted bent 120 degrees geometry to two P3- atoms. There are one shorter (2.31 Å) and one longer (2.32 Å) Ge–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 7-coordinate geometry to six Ba2+ and one Ge2+ atom. In the second P3- site, P3- is bonded in a 7-coordinate geometry to six Ba2+ and one Ge2+ atom.

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36 MATERIALS SCIENCEBa-Ge-PBa2GeP2crystal structure

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2020-07-24. Materials Data on Ba2GeP2 by Materials Project. https://doi.org/10.17188/1307956

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