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Title: Materials Data on Ba6Ca6Mg(CO3)13 by Materials Project

Abstract

Ba6Ca6Mg(CO3)13 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.20 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.64–3.19 Å. There are two 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 2.39–2.83 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 2.40–2.82 Å. Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.09 Å) and three longer (2.11 Å) Mg–O bond lengths. There are five inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the second C4+more » site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the fifth C4+ site, C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Ca2+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Ca2+, and one C4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+, one Ca2+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+, one Ca2+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two equivalent Ca2+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two equivalent Ca2+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two equivalent Ca2+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two equivalent Ca2+, and one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two Ca2+, and one C4+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two Ca2+, and one C4+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+, one Mg2+, and one C4+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Mg2+, and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one C4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1228574
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; Ba6Ca6Mg(CO3)13; Ba-C-Ca-Mg-O
OSTI Identifier:
1747849
DOI:
https://doi.org/10.17188/1747849

Citation Formats

The Materials Project. Materials Data on Ba6Ca6Mg(CO3)13 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1747849.
The Materials Project. Materials Data on Ba6Ca6Mg(CO3)13 by Materials Project. United States. doi:https://doi.org/10.17188/1747849
The Materials Project. 2020. "Materials Data on Ba6Ca6Mg(CO3)13 by Materials Project". United States. doi:https://doi.org/10.17188/1747849. https://www.osti.gov/servlets/purl/1747849. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1747849,
title = {Materials Data on Ba6Ca6Mg(CO3)13 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba6Ca6Mg(CO3)13 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.20 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.64–3.19 Å. There are two 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 2.39–2.83 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 2.40–2.82 Å. Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.09 Å) and three longer (2.11 Å) Mg–O bond lengths. There are five inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the fifth C4+ site, C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Ca2+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Ca2+, and one C4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+, one Ca2+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+, one Ca2+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two equivalent Ca2+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two equivalent Ca2+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two equivalent Ca2+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two equivalent Ca2+, and one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two Ca2+, and one C4+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two Ca2+, and one C4+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+, one Mg2+, and one C4+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Mg2+, and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one C4+ atom.},
doi = {10.17188/1747849},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}