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Title: Materials Data on Ba3(SnP2)2 by Materials Project

Abstract

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 aremore » 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°.« less

Publication Date:
Other Number(s):
mp-2911
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Ba3(SnP2)2; Ba-P-Sn
OSTI Identifier:
1203177
DOI:
10.17188/1203177

Citation Formats

The Materials Project. Materials Data on Ba3(SnP2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1203177.
The Materials Project. Materials Data on Ba3(SnP2)2 by Materials Project. United States. doi:10.17188/1203177.
The Materials Project. 2020. "Materials Data on Ba3(SnP2)2 by Materials Project". United States. doi:10.17188/1203177. https://www.osti.gov/servlets/purl/1203177. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1203177,
title = {Materials Data on Ba3(SnP2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {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°.},
doi = {10.17188/1203177},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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