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Title: Materials Data on Ca3Sn2O7 by Materials Project

Abstract

Ca3Sn2O7 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.79 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.72 Å. Sn4+ is bonded to six O2- atoms to form corner-sharing SnO6 octahedra. The corner-sharing octahedra tilt angles range from 33–34°. There are a spread of Sn–O bond distances ranging from 2.07–2.12 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ca2+ and one Sn4+ atom to form distorted corner-sharing OCa3Sn tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two equivalent Sn4+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two equivalent Sn4+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Sn4+ atoms to form distorted corner-sharing OCa2Sn2 tetrahedra.

Authors:
Publication Date:
Other Number(s):
mvc-14201
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Ca3Sn2O7; Ca-O-Sn
OSTI Identifier:
1319067
DOI:
https://doi.org/10.17188/1319067

Citation Formats

The Materials Project. Materials Data on Ca3Sn2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1319067.
The Materials Project. Materials Data on Ca3Sn2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1319067
The Materials Project. 2020. "Materials Data on Ca3Sn2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1319067. https://www.osti.gov/servlets/purl/1319067. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1319067,
title = {Materials Data on Ca3Sn2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca3Sn2O7 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.79 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.72 Å. Sn4+ is bonded to six O2- atoms to form corner-sharing SnO6 octahedra. The corner-sharing octahedra tilt angles range from 33–34°. There are a spread of Sn–O bond distances ranging from 2.07–2.12 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ca2+ and one Sn4+ atom to form distorted corner-sharing OCa3Sn tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two equivalent Sn4+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two equivalent Sn4+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Sn4+ atoms to form distorted corner-sharing OCa2Sn2 tetrahedra.},
doi = {10.17188/1319067},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}