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Title: Materials Data on SrCa3(SnO3)4 by Materials Project

Abstract

SrCa3(SnO3)4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.87 Å. There are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.88 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.81 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.82 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form corner-sharing SnO6 octahedra. The corner-sharing octahedra tilt angles range from 29–34°. There are a spread of Sn–O bond distances ranging from 2.08–2.11 Å. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form corner-sharing SnO6 octahedra. The corner-sharing octahedra tilt angles range from 28–35°. There are two shorter (2.09 Å) andmore » four longer (2.10 Å) Sn–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+, one Ca2+, and two equivalent Sn4+ atoms to form distorted corner-sharing OSrCaSn2 tetrahedra. In the second O2- site, O2- is bonded to one Sr2+, one Ca2+, and two equivalent Sn4+ atoms to form distorted corner-sharing OSrCaSn2 tetrahedra. In the third O2- site, O2- is bonded to two Ca2+ and two equivalent Sn4+ atoms to form distorted corner-sharing OCa2Sn2 tetrahedra. In the fourth O2- site, O2- is bonded to two Ca2+ and two equivalent Sn4+ atoms to form distorted corner-sharing OCa2Sn2 tetrahedra. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two Ca2+, and two Sn4+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two Ca2+, and two Sn4+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Sn4+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two Ca2+, and two Sn4+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1218487
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; SrCa3(SnO3)4; Ca-O-Sn-Sr
OSTI Identifier:
1734357
DOI:
https://doi.org/10.17188/1734357

Citation Formats

The Materials Project. Materials Data on SrCa3(SnO3)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1734357.
The Materials Project. Materials Data on SrCa3(SnO3)4 by Materials Project. United States. doi:https://doi.org/10.17188/1734357
The Materials Project. 2020. "Materials Data on SrCa3(SnO3)4 by Materials Project". United States. doi:https://doi.org/10.17188/1734357. https://www.osti.gov/servlets/purl/1734357. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1734357,
title = {Materials Data on SrCa3(SnO3)4 by Materials Project},
author = {The Materials Project},
abstractNote = {SrCa3(SnO3)4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.87 Å. There are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.88 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.81 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.82 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form corner-sharing SnO6 octahedra. The corner-sharing octahedra tilt angles range from 29–34°. There are a spread of Sn–O bond distances ranging from 2.08–2.11 Å. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form corner-sharing SnO6 octahedra. The corner-sharing octahedra tilt angles range from 28–35°. There are two shorter (2.09 Å) and four longer (2.10 Å) Sn–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+, one Ca2+, and two equivalent Sn4+ atoms to form distorted corner-sharing OSrCaSn2 tetrahedra. In the second O2- site, O2- is bonded to one Sr2+, one Ca2+, and two equivalent Sn4+ atoms to form distorted corner-sharing OSrCaSn2 tetrahedra. In the third O2- site, O2- is bonded to two Ca2+ and two equivalent Sn4+ atoms to form distorted corner-sharing OCa2Sn2 tetrahedra. In the fourth O2- site, O2- is bonded to two Ca2+ and two equivalent Sn4+ atoms to form distorted corner-sharing OCa2Sn2 tetrahedra. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two Ca2+, and two Sn4+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two Ca2+, and two Sn4+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Sn4+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two Ca2+, and two Sn4+ atoms.},
doi = {10.17188/1734357},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}