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DOE OSTI · 1726765

Materials Data on Ca5P3H by Materials Project

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Abstract

Ca5P3H crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six equivalent P3- atoms to form a mixture of corner, edge, and face-sharing CaP6 octahedra. The corner-sharing octahedral tilt angles are 35°. All Ca–P bond lengths are 3.03 Å. In the second Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to three equivalent P3- and two equivalent H1- atoms. There are two shorter (2.83 Å) and one longer (2.98 Å) Ca–P bond lengths. Both Ca–H bond lengths are 2.63 Å. P3- is bonded in a 9-coordinate geometry to seven Ca2+ atoms. H1- is bonded to six equivalent Ca2+ atoms to form face-sharing HCa6 octahedra.

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36 MATERIALS SCIENCECa-H-PCa5P3Hcrystal structure

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2018-07-19. Materials Data on Ca5P3H by Materials Project. https://doi.org/10.17188/1726765

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