Skip to main content
OSTI.GOVU.S. Department of Energy Office of Scientific and Technical Information
U.S. Department of Energy
Office of Scientific and Technical Information
 

Materials Data on Zr3(CrGa3)2 by Materials Project

Dataset ·
DOI:https://doi.org/10.17188/1759475· OSTI ID:1759475
Zr3(CrGa3)2 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 11-coordinate geometry to two equivalent Cr and nine Ga atoms. Both Zr–Cr bond lengths are 3.02 Å. There are a spread of Zr–Ga bond distances ranging from 2.84–3.05 Å. In the second Zr site, Zr is bonded in a 7-coordinate geometry to four equivalent Cr and seven Ga atoms. All Zr–Cr bond lengths are 3.08 Å. There are a spread of Zr–Ga bond distances ranging from 2.72–2.93 Å. Cr is bonded to four Zr, two equivalent Cr, and six Ga atoms to form a mixture of distorted edge, face, and corner-sharing CrZr4Cr2Ga6 cuboctahedra. Both Cr–Cr bond lengths are 2.68 Å. There are a spread of Cr–Ga bond distances ranging from 2.52–2.78 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four Zr, two equivalent Cr, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.64 Å. In the second Ga site, Ga is bonded in a 1-coordinate geometry to three Zr, four equivalent Cr, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.84 Å. In the third Ga site, Ga is bonded in a 12-coordinate geometry to four Zr and four equivalent Cr atoms. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to five Zr and five Ga atoms. There are one shorter (2.57 Å) and one longer (2.79 Å) Ga–Ga bond lengths.
Research Organization:
LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Contributing Organization:
The Materials Project; MIT; UC Berkeley; Duke; U Louvain
DOE Contract Number:
AC02-05CH11231
OSTI ID:
1759475
Report Number(s):
mp-1191828
Country of Publication:
United States
Language:
English

Similar Records

Materials Data on Zr3(MnGa3)2 by Materials Project
Dataset · Sat May 02 00:00:00 EDT 2020 · OSTI ID:1726346
Materials Data on Zr3(VGa2)2 by Materials Project
Dataset · Thu Apr 30 00:00:00 EDT 2020 · OSTI ID:1273834
Materials Data on Zr3(Sn2Sb)2 by Materials Project
Dataset · Sat May 02 00:00:00 EDT 2020 · OSTI ID:1698595

Related Subjects

36 MATERIALS SCIENCE
Cr-Ga-Zr
Zr3(CrGa3)2
crystal structure