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Title: Materials Data on CaMg14B by Materials Project

Abstract

CaMg14B crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ca is bonded to twelve Mg atoms to form CaMg12 cuboctahedra that share corners with six equivalent CaMg12 cuboctahedra, edges with six MgCa2Mg10 cuboctahedra, and faces with twelve MgCa2Mg10 cuboctahedra. There are six shorter (3.18 Å) and six longer (3.29 Å) Ca–Mg bond lengths. There are six inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Ca and ten Mg atoms to form distorted MgCa2Mg10 cuboctahedra that share corners with six equivalent MgCa2Mg10 cuboctahedra, edges with two equivalent CaMg12 cuboctahedra, edges with eight MgCa2Mg10 cuboctahedra, faces with two equivalent CaMg12 cuboctahedra, and faces with six MgCa2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.08–3.32 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to ten Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.05–3.25 Å. In the third Mg site, Mg is bonded to two equivalent Ca and ten Mg atoms to form distorted MgCa2Mg10 cuboctahedra that share corners with six equivalent MgCa2Mg10 cuboctahedra, edges with two equivalent CaMg12 cuboctahedra, edges with eight MgCa2Mg10 cuboctahedra, faces with two equivalent CaMg12 cuboctahedra,more » and faces with six MgCa2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.08–3.32 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to one Ca, ten Mg, and one B atom. There are a spread of Mg–Mg bond distances ranging from 3.09–3.26 Å. The Mg–B bond length is 2.99 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to one Ca, ten Mg, and one B atom. There are two shorter (3.05 Å) and two longer (3.19 Å) Mg–Mg bond lengths. The Mg–B bond length is 2.99 Å. In the sixth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, edges with six MgCa2Mg10 cuboctahedra, faces with three equivalent CaMg12 cuboctahedra, and faces with five MgCa2Mg10 cuboctahedra. B is bonded in a 6-coordinate geometry to six Mg atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1028118
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; CaMg14B; B-Ca-Mg
OSTI Identifier:
1672050
DOI:
https://doi.org/10.17188/1672050

Citation Formats

The Materials Project. Materials Data on CaMg14B by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1672050.
The Materials Project. Materials Data on CaMg14B by Materials Project. United States. doi:https://doi.org/10.17188/1672050
The Materials Project. 2017. "Materials Data on CaMg14B by Materials Project". United States. doi:https://doi.org/10.17188/1672050. https://www.osti.gov/servlets/purl/1672050. Pub date:Wed May 17 00:00:00 EDT 2017
@article{osti_1672050,
title = {Materials Data on CaMg14B by Materials Project},
author = {The Materials Project},
abstractNote = {CaMg14B crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ca is bonded to twelve Mg atoms to form CaMg12 cuboctahedra that share corners with six equivalent CaMg12 cuboctahedra, edges with six MgCa2Mg10 cuboctahedra, and faces with twelve MgCa2Mg10 cuboctahedra. There are six shorter (3.18 Å) and six longer (3.29 Å) Ca–Mg bond lengths. There are six inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Ca and ten Mg atoms to form distorted MgCa2Mg10 cuboctahedra that share corners with six equivalent MgCa2Mg10 cuboctahedra, edges with two equivalent CaMg12 cuboctahedra, edges with eight MgCa2Mg10 cuboctahedra, faces with two equivalent CaMg12 cuboctahedra, and faces with six MgCa2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.08–3.32 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to ten Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.05–3.25 Å. In the third Mg site, Mg is bonded to two equivalent Ca and ten Mg atoms to form distorted MgCa2Mg10 cuboctahedra that share corners with six equivalent MgCa2Mg10 cuboctahedra, edges with two equivalent CaMg12 cuboctahedra, edges with eight MgCa2Mg10 cuboctahedra, faces with two equivalent CaMg12 cuboctahedra, and faces with six MgCa2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.08–3.32 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to one Ca, ten Mg, and one B atom. There are a spread of Mg–Mg bond distances ranging from 3.09–3.26 Å. The Mg–B bond length is 2.99 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to one Ca, ten Mg, and one B atom. There are two shorter (3.05 Å) and two longer (3.19 Å) Mg–Mg bond lengths. The Mg–B bond length is 2.99 Å. In the sixth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, edges with six MgCa2Mg10 cuboctahedra, faces with three equivalent CaMg12 cuboctahedra, and faces with five MgCa2Mg10 cuboctahedra. B is bonded in a 6-coordinate geometry to six Mg atoms.},
doi = {10.17188/1672050},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}