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Title: Materials Data on Ca3AlSb3 by Materials Project

Abstract

Ca3AlSb3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six Sb3- atoms to form CaSb6 octahedra that share corners with seven equivalent CaSb6 octahedra, corners with three equivalent AlSb4 tetrahedra, corners with six equivalent CaSb5 trigonal bipyramids, edges with four equivalent CaSb6 octahedra, edges with two equivalent AlSb4 tetrahedra, an edgeedge with one CaSb5 trigonal bipyramid, a faceface with one CaSb6 octahedra, and a faceface with one CaSb5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 38–54°. There are a spread of Ca–Sb bond distances ranging from 3.18–3.43 Å. In the second Ca2+ site, Ca2+ is bonded to six Sb3- atoms to form CaSb6 octahedra that share corners with seven equivalent CaSb6 octahedra, corners with three equivalent AlSb4 tetrahedra, corners with three equivalent CaSb5 trigonal bipyramids, edges with four equivalent CaSb6 octahedra, edges with three equivalent AlSb4 tetrahedra, edges with three equivalent CaSb5 trigonal bipyramids, and a faceface with one CaSb6 octahedra. The corner-sharing octahedra tilt angles range from 38–54°. There are a spread of Ca–Sb bond distances ranging from 3.18–3.41 Å. In the third Ca2+ site, Ca2+ is bonded tomore » five Sb3- atoms to form distorted CaSb5 trigonal bipyramids that share corners with nine CaSb6 octahedra, corners with two equivalent AlSb4 tetrahedra, edges with four CaSb6 octahedra, edges with two equivalent AlSb4 tetrahedra, edges with two equivalent CaSb5 trigonal bipyramids, and a faceface with one CaSb6 octahedra. The corner-sharing octahedra tilt angles range from 23–55°. There are a spread of Ca–Sb bond distances ranging from 3.14–3.25 Å. Al3+ is bonded to four Sb3- atoms to form AlSb4 tetrahedra that share corners with six CaSb6 octahedra, corners with two equivalent AlSb4 tetrahedra, corners with two equivalent CaSb5 trigonal bipyramids, edges with five CaSb6 octahedra, and edges with two equivalent CaSb5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 22–51°. There are a spread of Al–Sb bond distances ranging from 2.73–2.77 Å. There are three inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded to six Ca2+ and one Al3+ atom to form a mixture of distorted corner, edge, and face-sharing SbCa6Al pentagonal bipyramids. In the second Sb3- site, Sb3- is bonded to six Ca2+ and one Al3+ atom to form a mixture of distorted corner, edge, and face-sharing SbCa6Al pentagonal bipyramids. In the third Sb3- site, Sb3- is bonded in a 7-coordinate geometry to five Ca2+ and two equivalent Al3+ atoms.« less

Publication Date:
Other Number(s):
mp-18300
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; Ca3AlSb3; Al-Ca-Sb
OSTI Identifier:
1193041
DOI:
https://doi.org/10.17188/1193041

Citation Formats

The Materials Project. Materials Data on Ca3AlSb3 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1193041.
The Materials Project. Materials Data on Ca3AlSb3 by Materials Project. United States. doi:https://doi.org/10.17188/1193041
The Materials Project. 2017. "Materials Data on Ca3AlSb3 by Materials Project". United States. doi:https://doi.org/10.17188/1193041. https://www.osti.gov/servlets/purl/1193041. Pub date:Wed May 10 00:00:00 EDT 2017
@article{osti_1193041,
title = {Materials Data on Ca3AlSb3 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca3AlSb3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six Sb3- atoms to form CaSb6 octahedra that share corners with seven equivalent CaSb6 octahedra, corners with three equivalent AlSb4 tetrahedra, corners with six equivalent CaSb5 trigonal bipyramids, edges with four equivalent CaSb6 octahedra, edges with two equivalent AlSb4 tetrahedra, an edgeedge with one CaSb5 trigonal bipyramid, a faceface with one CaSb6 octahedra, and a faceface with one CaSb5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 38–54°. There are a spread of Ca–Sb bond distances ranging from 3.18–3.43 Å. In the second Ca2+ site, Ca2+ is bonded to six Sb3- atoms to form CaSb6 octahedra that share corners with seven equivalent CaSb6 octahedra, corners with three equivalent AlSb4 tetrahedra, corners with three equivalent CaSb5 trigonal bipyramids, edges with four equivalent CaSb6 octahedra, edges with three equivalent AlSb4 tetrahedra, edges with three equivalent CaSb5 trigonal bipyramids, and a faceface with one CaSb6 octahedra. The corner-sharing octahedra tilt angles range from 38–54°. There are a spread of Ca–Sb bond distances ranging from 3.18–3.41 Å. In the third Ca2+ site, Ca2+ is bonded to five Sb3- atoms to form distorted CaSb5 trigonal bipyramids that share corners with nine CaSb6 octahedra, corners with two equivalent AlSb4 tetrahedra, edges with four CaSb6 octahedra, edges with two equivalent AlSb4 tetrahedra, edges with two equivalent CaSb5 trigonal bipyramids, and a faceface with one CaSb6 octahedra. The corner-sharing octahedra tilt angles range from 23–55°. There are a spread of Ca–Sb bond distances ranging from 3.14–3.25 Å. Al3+ is bonded to four Sb3- atoms to form AlSb4 tetrahedra that share corners with six CaSb6 octahedra, corners with two equivalent AlSb4 tetrahedra, corners with two equivalent CaSb5 trigonal bipyramids, edges with five CaSb6 octahedra, and edges with two equivalent CaSb5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 22–51°. There are a spread of Al–Sb bond distances ranging from 2.73–2.77 Å. There are three inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded to six Ca2+ and one Al3+ atom to form a mixture of distorted corner, edge, and face-sharing SbCa6Al pentagonal bipyramids. In the second Sb3- site, Sb3- is bonded to six Ca2+ and one Al3+ atom to form a mixture of distorted corner, edge, and face-sharing SbCa6Al pentagonal bipyramids. In the third Sb3- site, Sb3- is bonded in a 7-coordinate geometry to five Ca2+ and two equivalent Al3+ atoms.},
doi = {10.17188/1193041},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}