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Title: Materials Data on Ba3Sn2O7 by Materials Project

Abstract

Ba3Sn2O7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.09 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight equivalent SnO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.83–3.12 Å. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with five equivalent SnO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are one shorter (2.08 Å) and five longer (2.10 Å) Sn–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+ and two equivalent Sn4+ atoms. In the second O2- site, O2- is bonded to four Ba2+ and two equivalent Sn4+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Sn2 octahedra. The corner-sharingmore » octahedral tilt angles are 62°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Sn4+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to five equivalent Ba2+ and one Sn4+ atom.« less

Publication Date:
Other Number(s):
mp-770846
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; Ba3Sn2O7; Ba-O-Sn
OSTI Identifier:
1300124
DOI:
10.17188/1300124

Citation Formats

The Materials Project. Materials Data on Ba3Sn2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1300124.
The Materials Project. Materials Data on Ba3Sn2O7 by Materials Project. United States. doi:10.17188/1300124.
The Materials Project. 2020. "Materials Data on Ba3Sn2O7 by Materials Project". United States. doi:10.17188/1300124. https://www.osti.gov/servlets/purl/1300124. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1300124,
title = {Materials Data on Ba3Sn2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba3Sn2O7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.09 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight equivalent SnO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.83–3.12 Å. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with five equivalent SnO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are one shorter (2.08 Å) and five longer (2.10 Å) Sn–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+ and two equivalent Sn4+ atoms. In the second O2- site, O2- is bonded to four Ba2+ and two equivalent Sn4+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Sn2 octahedra. The corner-sharing octahedral tilt angles are 62°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Sn4+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to five equivalent Ba2+ and one Sn4+ atom.},
doi = {10.17188/1300124},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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