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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ba8P5Br by Materials Project

Ba8P5Br crystallizes in the tetragonal I-4 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 five P3- and one Br1- atom. There are a spread of Ba–P bond distances ranging from 3.16–3.77 Å. The Ba–Br bond length is 3.77 Å. In the second Ba2+ site, Ba2+ is bonded to five P3- and one Br1- atom to form a mixture of distorted edge, face, and corner-sharing BaP5Br octahedra. The corner-sharing octahedra tilt angles range from 21–46°. There are a spread of Ba–P bond distances ranging from 3.19–3.62 Å. The Ba–Br bond length is 3.40 Å. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 8-coordinate geometry to eight Ba2+ atoms. In the second P3- site, P3- is bonded in a 8-coordinate geometry to eight Ba2+ atoms. Br1- is bonded in a 8-coordinate geometry to eight Ba2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2P7Br by Materials Project

Ba2P7Br crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to seven P+0.43- and four equivalent Br1- atoms. There are a spread of Ba–P bond distances ranging from 3.41–3.51 Å. There are a spread of Ba–Br bond distances ranging from 3.39–3.74 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to eight P+0.43- and one Br1- atom. There are a spread of Ba–P bond distances ranging from 3.35–3.59 Å. The Ba–Br bond length is 3.38 Å. There are five inequivalent P+0.43- sites. In the first P+0.43- site, P+0.43- is bonded in a 4-coordinate geometry to one Ba2+ and three P+0.43- atoms. There are one shorter (2.16 Å) and two longer (2.24 Å) P–P bond lengths. In the second P+0.43- site, P+0.43- is bonded to one Ba2+ and three P+0.43- atoms to form corner-sharing PBaP3 tetrahedra. There are two shorter (2.18 Å) and one longer (2.19 Å) P–P bond lengths. In the third P+0.43- site, P+0.43- is bonded to three equivalent Ba2+ and two P+0.43- atoms to form a mixture of distorted edge and corner-sharing PBa3P2 square pyramids. In the fourth P+0.43- site, P+0.43- is bonded to three Ba2+ and two P+0.43- atoms to form PBa3P2 trigonal bipyramids that share corners with two equivalent PBa3P2 square pyramids, corners with two equivalent PBaP3 tetrahedra, corners with two equivalent PBa3P2 trigonal bipyramids, an edgeedge with one PBa3P2 square pyramid, and edges with three equivalent PBa3P2 trigonal bipyramids. The P–P bond length is 2.15 Å. In the fifth P+0.43- site, P+0.43- is bonded in a 5-coordinate geometry to two Ba2+ and three P+0.43- atoms. The P–P bond length is 2.36 Å. Br1- is bonded in a 5-coordinate geometry to five Ba2+ atoms.

36 MATERIALS SCIENCE↗