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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ba3(SnP2)2 by Materials Project

Ba3(SnP2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six P3- atoms to form a mixture of edge and corner-sharing BaP6 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Ba–P bond distances ranging from 3.26–3.39 Å. In the second Ba2+ site, Ba2+ is bonded to six P3- atoms to form a mixture of edge and corner-sharing BaP6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are a spread of Ba–P bond distances ranging from 3.29–3.46 Å. In the third Ba2+ site, Ba2+ is bonded to six P3- atoms to form a mixture of edge and corner-sharing BaP6 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Ba–P bond distances ranging from 3.23–3.42 Å. There are two inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are two shorter (2.53 Å) and one longer (2.64 Å) Sn–P bond lengths. In the second Sn3+ site, Sn3+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are a spread of Sn–P bond distances ranging from 2.57–2.59 Å. There are four inequivalent P3- sites. In the first P3- site, P3- is bonded to four Ba2+ and two equivalent Sn3+ atoms to form a mixture of edge and corner-sharing PBa4Sn2 octahedra. The corner-sharing octahedra tilt angles range from 3–90°. In the second P3- site, P3- is bonded to five Ba2+ and one Sn3+ atom to form a mixture of edge and corner-sharing PBa5Sn octahedra. The corner-sharing octahedra tilt angles range from 4–84°. In the third P3- site, P3- is bonded to four Ba2+ and two Sn3+ atoms to form a mixture of edge and corner-sharing PBa4Sn2 octahedra. The corner-sharing octahedra tilt angles range from 3–78°. In the fourth P3- site, P3- is bonded to five Ba2+ and one Sn3+ atom to form a mixture of edge and corner-sharing PBa5Sn octahedra. The corner-sharing octahedra tilt angles range from 4–90°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3SnP3 by Materials Project

Ba3SnP3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six P3- atoms to form a mixture of corner and edge-sharing BaP6 octahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Ba–P bond distances ranging from 3.30–3.53 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven P3- atoms. There are a spread of Ba–P bond distances ranging from 3.15–3.89 Å. In the third 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 3.19–3.80 Å. Sn3+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are a spread of Sn–P bond distances ranging from 2.52–2.57 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded to six Ba2+ and one Sn3+ atom to form a mixture of distorted corner, edge, and face-sharing PBa6Sn pentagonal bipyramids. In the second P3- site, P3- is bonded in a 8-coordinate geometry to seven Ba2+ and one Sn3+ atom. In the third P3- site, P3- is bonded to six Ba2+ and one Sn3+ atom to form a mixture of distorted corner, edge, and face-sharing PBa6Sn pentagonal bipyramids.

36 MATERIALS SCIENCE↗