DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Zr3(VGa2)2 by Materials Project

Abstract

Zr3(VGa2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are six inequivalent Zr sites. In the first Zr site, Zr is bonded in a 7-coordinate geometry to two equivalent V and seven Ga atoms. Both Zr–V bond lengths are 3.07 Å. There are a spread of Zr–Ga bond distances ranging from 2.77–2.97 Å. In the second Zr site, Zr is bonded in a 10-coordinate geometry to two equivalent V and eight Ga atoms. Both Zr–V bond lengths are 3.02 Å. There are a spread of Zr–Ga bond distances ranging from 2.96–3.15 Å. In the third Zr site, Zr is bonded in a 1-coordinate geometry to two equivalent V and six Ga atoms. Both Zr–V bond lengths are 2.92 Å. There are a spread of Zr–Ga bond distances ranging from 2.77–2.96 Å. In the fourth Zr site, Zr is bonded to seven Ga atoms to form a mixture of distorted edge and corner-sharing ZrGa7 pentagonal bipyramids. There are a spread of Zr–Ga bond distances ranging from 2.73–3.06 Å. In the fifth Zr site, Zr is bonded in a 7-coordinate geometry to two equivalent V and seven Ga atoms. Both Zr–V bond lengths are 2.98 Å. There aremore » a spread of Zr–Ga bond distances ranging from 2.73–2.99 Å. In the sixth Zr site, Zr is bonded in a 7-coordinate geometry to two equivalent V and seven Ga atoms. Both Zr–V bond lengths are 3.02 Å. There are a spread of Zr–Ga bond distances ranging from 2.90–2.97 Å. There are two inequivalent V sites. In the first V site, V is bonded in a 6-coordinate geometry to six Ga atoms. There are a spread of V–Ga bond distances ranging from 2.59–2.79 Å. In the second V site, V is bonded in a 12-coordinate geometry to five Zr, two equivalent V, and five Ga atoms. There are one shorter (2.53 Å) and one longer (2.89 Å) V–V bond lengths. There are a spread of V–Ga bond distances ranging from 2.59–2.64 Å. There are seven inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to five Zr and four equivalent V atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to five Zr and four V atoms. In the third Ga site, Ga is bonded in a 10-coordinate geometry to seven Zr and three Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.61–2.79 Å. In the fourth Ga site, Ga is bonded in a 9-coordinate geometry to five Zr and four V atoms. In the fifth Ga site, Ga is bonded in a 9-coordinate geometry to five Zr and four V atoms. In the sixth Ga site, Ga is bonded in a 9-coordinate geometry to four Zr, two equivalent V, and three Ga atoms. The Ga–Ga bond length is 2.65 Å. In the seventh Ga site, Ga is bonded in a 9-coordinate geometry to four Zr, four V, and one Ga atom.« less

Authors:
Publication Date:
Other Number(s):
mp-567368
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; Zr3(VGa2)2; Ga-V-Zr
OSTI Identifier:
1273834
DOI:
https://doi.org/10.17188/1273834

Citation Formats

The Materials Project. Materials Data on Zr3(VGa2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1273834.
The Materials Project. Materials Data on Zr3(VGa2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1273834
The Materials Project. 2020. "Materials Data on Zr3(VGa2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1273834. https://www.osti.gov/servlets/purl/1273834. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1273834,
title = {Materials Data on Zr3(VGa2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Zr3(VGa2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are six inequivalent Zr sites. In the first Zr site, Zr is bonded in a 7-coordinate geometry to two equivalent V and seven Ga atoms. Both Zr–V bond lengths are 3.07 Å. There are a spread of Zr–Ga bond distances ranging from 2.77–2.97 Å. In the second Zr site, Zr is bonded in a 10-coordinate geometry to two equivalent V and eight Ga atoms. Both Zr–V bond lengths are 3.02 Å. There are a spread of Zr–Ga bond distances ranging from 2.96–3.15 Å. In the third Zr site, Zr is bonded in a 1-coordinate geometry to two equivalent V and six Ga atoms. Both Zr–V bond lengths are 2.92 Å. There are a spread of Zr–Ga bond distances ranging from 2.77–2.96 Å. In the fourth Zr site, Zr is bonded to seven Ga atoms to form a mixture of distorted edge and corner-sharing ZrGa7 pentagonal bipyramids. There are a spread of Zr–Ga bond distances ranging from 2.73–3.06 Å. In the fifth Zr site, Zr is bonded in a 7-coordinate geometry to two equivalent V and seven Ga atoms. Both Zr–V bond lengths are 2.98 Å. There are a spread of Zr–Ga bond distances ranging from 2.73–2.99 Å. In the sixth Zr site, Zr is bonded in a 7-coordinate geometry to two equivalent V and seven Ga atoms. Both Zr–V bond lengths are 3.02 Å. There are a spread of Zr–Ga bond distances ranging from 2.90–2.97 Å. There are two inequivalent V sites. In the first V site, V is bonded in a 6-coordinate geometry to six Ga atoms. There are a spread of V–Ga bond distances ranging from 2.59–2.79 Å. In the second V site, V is bonded in a 12-coordinate geometry to five Zr, two equivalent V, and five Ga atoms. There are one shorter (2.53 Å) and one longer (2.89 Å) V–V bond lengths. There are a spread of V–Ga bond distances ranging from 2.59–2.64 Å. There are seven inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to five Zr and four equivalent V atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to five Zr and four V atoms. In the third Ga site, Ga is bonded in a 10-coordinate geometry to seven Zr and three Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.61–2.79 Å. In the fourth Ga site, Ga is bonded in a 9-coordinate geometry to five Zr and four V atoms. In the fifth Ga site, Ga is bonded in a 9-coordinate geometry to five Zr and four V atoms. In the sixth Ga site, Ga is bonded in a 9-coordinate geometry to four Zr, two equivalent V, and three Ga atoms. The Ga–Ga bond length is 2.65 Å. In the seventh Ga site, Ga is bonded in a 9-coordinate geometry to four Zr, four V, and one Ga atom.},
doi = {10.17188/1273834},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}