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Title: Materials Data on SrCa(CO3)2 by Materials Project

Abstract

SrCa(CO3)2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–2.80 Å. Ca2+ is bonded to seven O2- atoms to form distorted edge-sharing CaO7 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.40–2.50 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.27 Å) and two longer (1.31 Å) C–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, two equivalent Ca2+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+, one Ca2+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one C4+more » atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+, one Ca2+, and one C4+ atom.« less

Publication Date:
Other Number(s):
mp-559653
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; SrCa(CO3)2; C-Ca-O-Sr
OSTI Identifier:
1270972
DOI:
https://doi.org/10.17188/1270972

Citation Formats

The Materials Project. Materials Data on SrCa(CO3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270972.
The Materials Project. Materials Data on SrCa(CO3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1270972
The Materials Project. 2020. "Materials Data on SrCa(CO3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1270972. https://www.osti.gov/servlets/purl/1270972. Pub date:Fri Jul 17 00:00:00 EDT 2020
@article{osti_1270972,
title = {Materials Data on SrCa(CO3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {SrCa(CO3)2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–2.80 Å. Ca2+ is bonded to seven O2- atoms to form distorted edge-sharing CaO7 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.40–2.50 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.27 Å) and two longer (1.31 Å) C–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, two equivalent Ca2+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+, one Ca2+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+, one Ca2+, and one C4+ atom.},
doi = {10.17188/1270972},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}