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Title: Materials Data on Ca7(Mg3Si7)2 by Materials Project

Abstract

Ca7Mg6Si14 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 9-coordinate geometry to four equivalent Mg and nine Si atoms. All Ca–Mg bond lengths are 3.55 Å. There are a spread of Ca–Si bond distances ranging from 3.13–3.29 Å. In the second Ca site, Ca is bonded to twelve equivalent Si atoms to form face-sharing CaSi12 cuboctahedra. All Ca–Si bond lengths are 3.15 Å. Mg is bonded to four equivalent Ca and four Si atoms to form a mixture of distorted edge and face-sharing MgCa4Si4 tetrahedra. There are two shorter (2.68 Å) and two longer (2.77 Å) Mg–Si bond lengths. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 7-coordinate geometry to four equivalent Ca, two equivalent Mg, and one Si atom. The Si–Si bond length is 2.27 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to six Ca and three Si atoms. Both Si–Si bond lengths are 2.34 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to three equivalent Ca and six equivalent Mgmore » atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1214041
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; Ca7(Mg3Si7)2; Ca-Mg-Si
OSTI Identifier:
1711310
DOI:
https://doi.org/10.17188/1711310

Citation Formats

The Materials Project. Materials Data on Ca7(Mg3Si7)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1711310.
The Materials Project. Materials Data on Ca7(Mg3Si7)2 by Materials Project. United States. doi:https://doi.org/10.17188/1711310
The Materials Project. 2019. "Materials Data on Ca7(Mg3Si7)2 by Materials Project". United States. doi:https://doi.org/10.17188/1711310. https://www.osti.gov/servlets/purl/1711310. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1711310,
title = {Materials Data on Ca7(Mg3Si7)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca7Mg6Si14 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 9-coordinate geometry to four equivalent Mg and nine Si atoms. All Ca–Mg bond lengths are 3.55 Å. There are a spread of Ca–Si bond distances ranging from 3.13–3.29 Å. In the second Ca site, Ca is bonded to twelve equivalent Si atoms to form face-sharing CaSi12 cuboctahedra. All Ca–Si bond lengths are 3.15 Å. Mg is bonded to four equivalent Ca and four Si atoms to form a mixture of distorted edge and face-sharing MgCa4Si4 tetrahedra. There are two shorter (2.68 Å) and two longer (2.77 Å) Mg–Si bond lengths. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 7-coordinate geometry to four equivalent Ca, two equivalent Mg, and one Si atom. The Si–Si bond length is 2.27 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to six Ca and three Si atoms. Both Si–Si bond lengths are 2.34 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to three equivalent Ca and six equivalent Mg atoms.},
doi = {10.17188/1711310},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}