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Title: Materials Data on Al(V4Sn)3 by Materials Project

Abstract

Al(V4Sn)3 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are five inequivalent V sites. In the first V site, V is bonded in a 6-coordinate geometry to six V, two equivalent Al, and two equivalent Sn atoms. There are a spread of V–V bond distances ranging from 2.27–3.02 Å. Both V–Al bond lengths are 2.72 Å. Both V–Sn bond lengths are 2.79 Å. In the second V site, V is bonded in a 6-coordinate geometry to two V and four Sn atoms. The V–V bond length is 2.46 Å. All V–Sn bond lengths are 2.76 Å. In the third V site, V is bonded in a 6-coordinate geometry to four V, one Al, and three Sn atoms. There are a spread of V–V bond distances ranging from 2.41–2.91 Å. The V–Al bond length is 2.65 Å. There are two shorter (2.78 Å) and one longer (2.81 Å) V–Sn bond lengths. In the fourth V site, V is bonded in a 3-coordinate geometry to ten V, two equivalent Al, and two equivalent Sn atoms. There are one shorter (2.28 Å) and one longer (2.67 Å) V–V bond lengths. Both V–Al bond lengths are 2.72 Å. Both V–Snmore » bond lengths are 2.78 Å. In the fifth V site, V is bonded in a 6-coordinate geometry to two equivalent V and four Sn atoms. There are one shorter (2.47 Å) and one longer (2.48 Å) V–V bond lengths. There are two shorter (2.75 Å) and two longer (2.76 Å) V–Sn bond lengths. Al is bonded to twelve V atoms to form AlV12 cuboctahedra that share edges with two equivalent SnV12 cuboctahedra, edges with four equivalent AlV12 cuboctahedra, and faces with eight equivalent SnV12 cuboctahedra. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to twelve V atoms to form SnV12 cuboctahedra that share edges with two equivalent AlV12 cuboctahedra, edges with four equivalent SnV12 cuboctahedra, and faces with eight equivalent SnV12 cuboctahedra. In the second Sn site, Sn is bonded to twelve V atoms to form SnV12 cuboctahedra that share edges with six equivalent SnV12 cuboctahedra, faces with four equivalent AlV12 cuboctahedra, and faces with four equivalent SnV12 cuboctahedra.« less

Publication Date:
Other Number(s):
mp-1229114
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; Al(V4Sn)3; Al-Sn-V
OSTI Identifier:
1749745
DOI:
https://doi.org/10.17188/1749745

Citation Formats

The Materials Project. Materials Data on Al(V4Sn)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1749745.
The Materials Project. Materials Data on Al(V4Sn)3 by Materials Project. United States. doi:https://doi.org/10.17188/1749745
The Materials Project. 2020. "Materials Data on Al(V4Sn)3 by Materials Project". United States. doi:https://doi.org/10.17188/1749745. https://www.osti.gov/servlets/purl/1749745. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1749745,
title = {Materials Data on Al(V4Sn)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Al(V4Sn)3 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are five inequivalent V sites. In the first V site, V is bonded in a 6-coordinate geometry to six V, two equivalent Al, and two equivalent Sn atoms. There are a spread of V–V bond distances ranging from 2.27–3.02 Å. Both V–Al bond lengths are 2.72 Å. Both V–Sn bond lengths are 2.79 Å. In the second V site, V is bonded in a 6-coordinate geometry to two V and four Sn atoms. The V–V bond length is 2.46 Å. All V–Sn bond lengths are 2.76 Å. In the third V site, V is bonded in a 6-coordinate geometry to four V, one Al, and three Sn atoms. There are a spread of V–V bond distances ranging from 2.41–2.91 Å. The V–Al bond length is 2.65 Å. There are two shorter (2.78 Å) and one longer (2.81 Å) V–Sn bond lengths. In the fourth V site, V is bonded in a 3-coordinate geometry to ten V, two equivalent Al, and two equivalent Sn atoms. There are one shorter (2.28 Å) and one longer (2.67 Å) V–V bond lengths. Both V–Al bond lengths are 2.72 Å. Both V–Sn bond lengths are 2.78 Å. In the fifth V site, V is bonded in a 6-coordinate geometry to two equivalent V and four Sn atoms. There are one shorter (2.47 Å) and one longer (2.48 Å) V–V bond lengths. There are two shorter (2.75 Å) and two longer (2.76 Å) V–Sn bond lengths. Al is bonded to twelve V atoms to form AlV12 cuboctahedra that share edges with two equivalent SnV12 cuboctahedra, edges with four equivalent AlV12 cuboctahedra, and faces with eight equivalent SnV12 cuboctahedra. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to twelve V atoms to form SnV12 cuboctahedra that share edges with two equivalent AlV12 cuboctahedra, edges with four equivalent SnV12 cuboctahedra, and faces with eight equivalent SnV12 cuboctahedra. In the second Sn site, Sn is bonded to twelve V atoms to form SnV12 cuboctahedra that share edges with six equivalent SnV12 cuboctahedra, faces with four equivalent AlV12 cuboctahedra, and faces with four equivalent SnV12 cuboctahedra.},
doi = {10.17188/1749745},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}