U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ca24Mg8B16C8O73 by Materials Project
Abstract
(Ca3MgB2CO9)16O2 crystallizes in the orthorhombic C222 space group. The structure is three-dimensional and consists of two water molecules and one Ca3MgB2CO9 framework. In the Ca3MgB2CO9 framework, there are seven inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.61 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.60 Å. In the third Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.61 Å. In the fourth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.61 Å. In the fifth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.61 Å. In the sixth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.61 Å.more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1228648
- 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; Ca24Mg8B16C8O73; B-C-Ca-Mg-O
- OSTI Identifier:
- 1705773
- DOI:
- https://doi.org/10.17188/1705773
Citation Formats
The Materials Project. Materials Data on Ca24Mg8B16C8O73 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1705773.
The Materials Project. Materials Data on Ca24Mg8B16C8O73 by Materials Project. United States. doi:https://doi.org/10.17188/1705773
The Materials Project. 2020.
"Materials Data on Ca24Mg8B16C8O73 by Materials Project". United States. doi:https://doi.org/10.17188/1705773. https://www.osti.gov/servlets/purl/1705773. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1705773,
title = {Materials Data on Ca24Mg8B16C8O73 by Materials Project},
author = {The Materials Project},
abstractNote = {(Ca3MgB2CO9)16O2 crystallizes in the orthorhombic C222 space group. The structure is three-dimensional and consists of two water molecules and one Ca3MgB2CO9 framework. In the Ca3MgB2CO9 framework, there are seven inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.61 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.60 Å. In the third Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.61 Å. In the fourth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.61 Å. In the fifth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.61 Å. In the sixth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.61 Å. In the seventh Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.61 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded in an octahedral geometry to six O atoms. All Mg–O bond lengths are 2.09 Å. In the second Mg site, Mg is bonded in an octahedral geometry to six O atoms. There are two shorter (2.08 Å) and four longer (2.09 Å) Mg–O bond lengths. There are four inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.39 Å) and two longer (1.40 Å) B–O bond length. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. All B–O bond lengths are 1.39 Å. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. All B–O bond lengths are 1.39 Å. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. All B–O bond lengths are 1.39 Å. There are two inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. All C–O bond lengths are 1.29 Å. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. All C–O bond lengths are 1.29 Å. There are eighteen inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to three Ca, one Mg, and one B atom. In the second O site, O is bonded in a 5-coordinate geometry to three equivalent Ca, one Mg, and one B atom. In the third O site, O is bonded in a 5-coordinate geometry to three Ca, one Mg, and one B atom. There are one shorter (2.44 Å) and one longer (2.61 Å) O–Ca bond lengths. In the fourth O site, O is bonded in a 5-coordinate geometry to three Ca, one Mg, and one B atom. In the fifth O site, O is bonded in a 5-coordinate geometry to three Ca, one Mg, and one B atom. There are one shorter (2.44 Å) and one longer (2.61 Å) O–Ca bond lengths. In the sixth O site, O is bonded in a 5-coordinate geometry to three Ca, one Mg, and one B atom. In the seventh O site, O is bonded in a 5-coordinate geometry to three Ca, one Mg, and one B atom. In the eighth O site, O is bonded in a 5-coordinate geometry to three Ca, one Mg, and one B atom. The O–Ca bond length is 2.57 Å. In the ninth O site, O is bonded in a 5-coordinate geometry to three Ca, one Mg, and one B atom. In the tenth O site, O is bonded in a 5-coordinate geometry to three Ca, one Mg, and one B atom. In the eleventh O site, O is bonded in a 5-coordinate geometry to three Ca, one Mg, and one B atom. In the twelfth O site, O is bonded in a 5-coordinate geometry to three Ca, one Mg, and one B atom. In the thirteenth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ca and one C atom. In the fourteenth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one C atom. In the fifteenth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one C atom. The O–Ca bond length is 2.37 Å. In the sixteenth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one C atom. In the seventeenth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one C atom. In the eighteenth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one C atom. The O–Ca bond length is 2.37 Å.},
doi = {10.17188/1705773},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}
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