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Title: Materials Data on CaSiSnO5 by Materials Project

Abstract

CaSnSiO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.24–2.77 Å. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent SnO6 octahedra and corners with four equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Sn–O bond distances ranging from 1.98–2.14 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 41–53°. All Si–O bond lengths are 1.66 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+, one Sn4+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Sn4+, and one Si4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Ca2+ and two equivalent Sn4+ atoms.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-6809
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; CaSiSnO5; Ca-O-Si-Sn
OSTI Identifier:
1283737
DOI:
10.17188/1283737

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on CaSiSnO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1283737.
Persson, Kristin, & Project, Materials. Materials Data on CaSiSnO5 by Materials Project. United States. doi:10.17188/1283737.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on CaSiSnO5 by Materials Project". United States. doi:10.17188/1283737. https://www.osti.gov/servlets/purl/1283737. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1283737,
title = {Materials Data on CaSiSnO5 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CaSnSiO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.24–2.77 Å. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent SnO6 octahedra and corners with four equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Sn–O bond distances ranging from 1.98–2.14 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 41–53°. All Si–O bond lengths are 1.66 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+, one Sn4+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Sn4+, and one Si4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Ca2+ and two equivalent Sn4+ atoms.},
doi = {10.17188/1283737},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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