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Title: Materials Data on CaSnO2 by Materials Project

Abstract

CaSnO2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with four equivalent CaO5 trigonal bipyramids, an edgeedge with one CaO5 trigonal bipyramid, and faces with two equivalent CaO6 pentagonal pyramids. There are a spread of Ca–O bond distances ranging from 2.35–2.56 Å. In the second Ca2+ site, Ca2+ is bonded to five O2- atoms to form distorted CaO5 trigonal bipyramids that share corners with four equivalent CaO6 pentagonal pyramids, an edgeedge with one CaO6 pentagonal pyramid, and edges with two equivalent CaO5 trigonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.33–2.40 Å. There are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a T-shaped geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.06–2.43 Å. In the second Sn2+ site, Sn2+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.10–2.39 Å. There are four inequivalent O2- sites. In the first O2-more » site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca2+ and two Sn2+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Ca2+ and two Sn2+ atoms. In the third O2- site, O2- is bonded to three Ca2+ and one Sn2+ atom to form distorted OCa3Sn tetrahedra that share corners with four equivalent OCa4Sn square pyramids, corners with two equivalent OCa3Sn tetrahedra, and an edgeedge with one OCa4Sn square pyramid. In the fourth O2- site, O2- is bonded to four Ca2+ and one Sn2+ atom to form OCa4Sn square pyramids that share corners with four equivalent OCa3Sn tetrahedra, edges with two equivalent OCa4Sn square pyramids, and an edgeedge with one OCa3Sn tetrahedra.« less

Authors:
Publication Date:
Other Number(s):
mvc-4668
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; CaSnO2; Ca-O-Sn
OSTI Identifier:
1321111
DOI:
https://doi.org/10.17188/1321111

Citation Formats

The Materials Project. Materials Data on CaSnO2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1321111.
The Materials Project. Materials Data on CaSnO2 by Materials Project. United States. doi:https://doi.org/10.17188/1321111
The Materials Project. 2020. "Materials Data on CaSnO2 by Materials Project". United States. doi:https://doi.org/10.17188/1321111. https://www.osti.gov/servlets/purl/1321111. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1321111,
title = {Materials Data on CaSnO2 by Materials Project},
author = {The Materials Project},
abstractNote = {CaSnO2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with four equivalent CaO5 trigonal bipyramids, an edgeedge with one CaO5 trigonal bipyramid, and faces with two equivalent CaO6 pentagonal pyramids. There are a spread of Ca–O bond distances ranging from 2.35–2.56 Å. In the second Ca2+ site, Ca2+ is bonded to five O2- atoms to form distorted CaO5 trigonal bipyramids that share corners with four equivalent CaO6 pentagonal pyramids, an edgeedge with one CaO6 pentagonal pyramid, and edges with two equivalent CaO5 trigonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.33–2.40 Å. There are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a T-shaped geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.06–2.43 Å. In the second Sn2+ site, Sn2+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.10–2.39 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca2+ and two Sn2+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Ca2+ and two Sn2+ atoms. In the third O2- site, O2- is bonded to three Ca2+ and one Sn2+ atom to form distorted OCa3Sn tetrahedra that share corners with four equivalent OCa4Sn square pyramids, corners with two equivalent OCa3Sn tetrahedra, and an edgeedge with one OCa4Sn square pyramid. In the fourth O2- site, O2- is bonded to four Ca2+ and one Sn2+ atom to form OCa4Sn square pyramids that share corners with four equivalent OCa3Sn tetrahedra, edges with two equivalent OCa4Sn square pyramids, and an edgeedge with one OCa3Sn tetrahedra.},
doi = {10.17188/1321111},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}