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Title: Materials Data on K2Ca2(CO3)3 by Materials Project

Abstract

K2Ca2(CO3)3 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.76 Å) and three longer (2.78 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.10 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, 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 2.40–2.64 Å. In the second Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.45–2.59 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 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. All C–O bond lengths are 1.30 Å.more » There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two Ca2+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, two equivalent Ca2+, and one C4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Ca2+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+, one Ca2+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, two Ca2+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two equivalent Ca2+, and one C4+ atom.« less

Publication Date:
Other Number(s):
mp-554591
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; K2Ca2(CO3)3; C-Ca-K-O
OSTI Identifier:
1267968
DOI:
10.17188/1267968

Citation Formats

The Materials Project. Materials Data on K2Ca2(CO3)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1267968.
The Materials Project. Materials Data on K2Ca2(CO3)3 by Materials Project. United States. doi:10.17188/1267968.
The Materials Project. 2020. "Materials Data on K2Ca2(CO3)3 by Materials Project". United States. doi:10.17188/1267968. https://www.osti.gov/servlets/purl/1267968. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1267968,
title = {Materials Data on K2Ca2(CO3)3 by Materials Project},
author = {The Materials Project},
abstractNote = {K2Ca2(CO3)3 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.76 Å) and three longer (2.78 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.10 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, 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 2.40–2.64 Å. In the second Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.45–2.59 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 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. All C–O bond lengths are 1.30 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two Ca2+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, two equivalent Ca2+, and one C4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Ca2+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+, one Ca2+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, two Ca2+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two equivalent Ca2+, and one C4+ atom.},
doi = {10.17188/1267968},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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