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Title: Materials Data on CaMg3(CO3)4 by Materials Project

Abstract

CaMg3(CO3)4 is Calcite-derived structured and crystallizes in the trigonal R32 space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with six equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 62°. All Ca–O bond lengths are 2.43 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent CaO6 pentagonal pyramids and edges with two equivalent MgO6 octahedra. There are two shorter (2.06 Å) and four longer (2.13 Å) Mg–O bond lengths. 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 two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. In the second 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 three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Mg2+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to twomore » equivalent Mg2+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one C4+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-6524
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; CaMg3(CO3)4; C-Ca-Mg-O
OSTI Identifier:
1281161
DOI:
10.17188/1281161

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on CaMg3(CO3)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1281161.
Persson, Kristin, & Project, Materials. Materials Data on CaMg3(CO3)4 by Materials Project. United States. doi:10.17188/1281161.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on CaMg3(CO3)4 by Materials Project". United States. doi:10.17188/1281161. https://www.osti.gov/servlets/purl/1281161. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1281161,
title = {Materials Data on CaMg3(CO3)4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CaMg3(CO3)4 is Calcite-derived structured and crystallizes in the trigonal R32 space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with six equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 62°. All Ca–O bond lengths are 2.43 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent CaO6 pentagonal pyramids and edges with two equivalent MgO6 octahedra. There are two shorter (2.06 Å) and four longer (2.13 Å) Mg–O bond lengths. 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 two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. In the second 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 three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Mg2+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one C4+ atom.},
doi = {10.17188/1281161},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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