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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 corner and edge-sharing BaP6 octahedra. The corner-sharing octahedra tilt angles range from 2–14°. There are a spread of Ba–P bond distances ranging from 3.21–3.44 Å. In the second Ba2+ site, Ba2+ is bonded to six P3- atoms to form a mixture of corner and edge-sharing BaP6 octahedra. The corner-sharing octahedra tilt angles range from 7–14°. There are a spread of Ba–P bond distances ranging from 3.29–3.48 Å. In the third Ba2+ site, Ba2+ is bonded to six P3- atoms to form a mixture of corner and edge-sharing BaP6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Ba–P bond distances ranging from 3.27–3.50 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 a spread of Sn–P bond distances ranging from 2.57–2.61 Å. In the second Sn3+ site, Sn3+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are a spreadmore » of Sn–P bond distances ranging from 2.52–2.64 Å. There are four inequivalent P3- sites. In the first P3- site, P3- is bonded to four Ba2+ and two Sn3+ atoms to form a mixture of corner and edge-sharing PBa4Sn2 octahedra. The corner-sharing octahedra tilt angles range from 8–93°. In the second P3- site, P3- is bonded to five Ba2+ and one Sn3+ atom to form a mixture of corner and edge-sharing PBa5Sn octahedra. The corner-sharing octahedra tilt angles range from 4–94°. In the third P3- site, P3- is bonded to five Ba2+ and one Sn3+ atom to form a mixture of corner and edge-sharing PBa5Sn octahedra. The corner-sharing octahedra tilt angles range from 4–82°. In the fourth P3- site, P3- is bonded to four Ba2+ and two equivalent Sn3+ atoms to form a mixture of corner and edge-sharing PBa4Sn2 octahedra. The corner-sharing octahedra tilt angles range from 7–94°.« less

Publication Date:
Other Number(s):
mp-601867
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:
1272799
DOI:
10.17188/1272799

Citation Formats

The Materials Project. Materials Data on Ba3(SnP2)2 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1272799.
The Materials Project. Materials Data on Ba3(SnP2)2 by Materials Project. United States. doi:10.17188/1272799.
The Materials Project. 2017. "Materials Data on Ba3(SnP2)2 by Materials Project". United States. doi:10.17188/1272799. https://www.osti.gov/servlets/purl/1272799. Pub date:Wed May 10 00:00:00 EDT 2017
@article{osti_1272799,
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 corner and edge-sharing BaP6 octahedra. The corner-sharing octahedra tilt angles range from 2–14°. There are a spread of Ba–P bond distances ranging from 3.21–3.44 Å. In the second Ba2+ site, Ba2+ is bonded to six P3- atoms to form a mixture of corner and edge-sharing BaP6 octahedra. The corner-sharing octahedra tilt angles range from 7–14°. There are a spread of Ba–P bond distances ranging from 3.29–3.48 Å. In the third Ba2+ site, Ba2+ is bonded to six P3- atoms to form a mixture of corner and edge-sharing BaP6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Ba–P bond distances ranging from 3.27–3.50 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 a spread of Sn–P bond distances ranging from 2.57–2.61 Å. 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 2.52–2.64 Å. There are four inequivalent P3- sites. In the first P3- site, P3- is bonded to four Ba2+ and two Sn3+ atoms to form a mixture of corner and edge-sharing PBa4Sn2 octahedra. The corner-sharing octahedra tilt angles range from 8–93°. In the second P3- site, P3- is bonded to five Ba2+ and one Sn3+ atom to form a mixture of corner and edge-sharing PBa5Sn octahedra. The corner-sharing octahedra tilt angles range from 4–94°. In the third P3- site, P3- is bonded to five Ba2+ and one Sn3+ atom to form a mixture of corner and edge-sharing PBa5Sn octahedra. The corner-sharing octahedra tilt angles range from 4–82°. In the fourth P3- site, P3- is bonded to four Ba2+ and two equivalent Sn3+ atoms to form a mixture of corner and edge-sharing PBa4Sn2 octahedra. The corner-sharing octahedra tilt angles range from 7–94°.},
doi = {10.17188/1272799},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}

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