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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on BaPS3 by Materials Project

BaPS3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.24–3.69 Å. P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.03 Å) and two longer (2.04 Å) P–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to three equivalent Ba2+ and one P4+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to three equivalent Ba2+ and one P4+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Ba2+ and one P4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3(PS4)2 by Materials Project

Ba3(PS4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Ba–S bond distances ranging from 3.11–3.44 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to six S2- atoms. All Ba–S bond lengths are 3.36 Å. P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.02 Å) and three longer (2.06 Å) P–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to four Ba2+ and one P5+ atom. In the second S2- site, S2- is bonded in a distorted linear geometry to one Ba2+ and one P5+ atom. In the third S2- site, S2- is bonded in a distorted single-bond geometry to four Ba2+ and one P5+ atom.

36 MATERIALS SCIENCE↗