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Title: Materials Data on Ca5Au4 by Materials Project

Abstract

Ca5Au4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded to seven Au atoms to form distorted CaAu7 pentagonal bipyramids that share corners with four equivalent CaAu6 octahedra, corners with six equivalent CaAu7 pentagonal bipyramids, corners with five equivalent CaAu6 pentagonal pyramids, edges with three equivalent CaAu7 pentagonal bipyramids, edges with two equivalent CaAu6 pentagonal pyramids, faces with two equivalent CaAu6 octahedra, faces with two equivalent CaAu7 pentagonal bipyramids, and faces with four equivalent CaAu6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 43–51°. There are a spread of Ca–Au bond distances ranging from 3.15–3.54 Å. In the second Ca site, Ca is bonded to six Au atoms to form distorted CaAu6 pentagonal pyramids that share corners with three equivalent CaAu6 octahedra, corners with five equivalent CaAu7 pentagonal bipyramids, corners with four equivalent CaAu6 pentagonal pyramids, edges with two equivalent CaAu7 pentagonal bipyramids, edges with four equivalent CaAu6 pentagonal pyramids, faces with two equivalent CaAu6 octahedra, and faces with four equivalent CaAu7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 37–45°. There are a spread of Ca–Au bond distances ranging from 2.99–3.11more » Å. In the third Ca site, Ca is bonded to six Au atoms to form CaAu6 octahedra that share corners with four equivalent CaAu6 octahedra, corners with eight equivalent CaAu7 pentagonal bipyramids, corners with six equivalent CaAu6 pentagonal pyramids, faces with four equivalent CaAu7 pentagonal bipyramids, and faces with four equivalent CaAu6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ca–Au bond distances ranging from 3.11–3.20 Å. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to eight Ca and one Au atom. The Au–Au bond length is 2.91 Å. In the second Au site, Au is bonded in a 9-coordinate geometry to eight Ca atoms.« less

Publication Date:
Other Number(s):
mp-571264
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; Ca5Au4; Au-Ca
OSTI Identifier:
1276173
DOI:
10.17188/1276173

Citation Formats

The Materials Project. Materials Data on Ca5Au4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1276173.
The Materials Project. Materials Data on Ca5Au4 by Materials Project. United States. doi:10.17188/1276173.
The Materials Project. 2020. "Materials Data on Ca5Au4 by Materials Project". United States. doi:10.17188/1276173. https://www.osti.gov/servlets/purl/1276173. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1276173,
title = {Materials Data on Ca5Au4 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca5Au4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded to seven Au atoms to form distorted CaAu7 pentagonal bipyramids that share corners with four equivalent CaAu6 octahedra, corners with six equivalent CaAu7 pentagonal bipyramids, corners with five equivalent CaAu6 pentagonal pyramids, edges with three equivalent CaAu7 pentagonal bipyramids, edges with two equivalent CaAu6 pentagonal pyramids, faces with two equivalent CaAu6 octahedra, faces with two equivalent CaAu7 pentagonal bipyramids, and faces with four equivalent CaAu6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 43–51°. There are a spread of Ca–Au bond distances ranging from 3.15–3.54 Å. In the second Ca site, Ca is bonded to six Au atoms to form distorted CaAu6 pentagonal pyramids that share corners with three equivalent CaAu6 octahedra, corners with five equivalent CaAu7 pentagonal bipyramids, corners with four equivalent CaAu6 pentagonal pyramids, edges with two equivalent CaAu7 pentagonal bipyramids, edges with four equivalent CaAu6 pentagonal pyramids, faces with two equivalent CaAu6 octahedra, and faces with four equivalent CaAu7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 37–45°. There are a spread of Ca–Au bond distances ranging from 2.99–3.11 Å. In the third Ca site, Ca is bonded to six Au atoms to form CaAu6 octahedra that share corners with four equivalent CaAu6 octahedra, corners with eight equivalent CaAu7 pentagonal bipyramids, corners with six equivalent CaAu6 pentagonal pyramids, faces with four equivalent CaAu7 pentagonal bipyramids, and faces with four equivalent CaAu6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ca–Au bond distances ranging from 3.11–3.20 Å. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to eight Ca and one Au atom. The Au–Au bond length is 2.91 Å. In the second Au site, Au is bonded in a 9-coordinate geometry to eight Ca atoms.},
doi = {10.17188/1276173},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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