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 Zr2(V2Sb3)3 by Materials Project

Dataset ·
DOI:https://doi.org/10.17188/1204243· OSTI ID:1204243
Zr2(V2Sb3)3 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent Zr3+ sites. In the first Zr3+ site, Zr3+ is bonded in a 8-coordinate geometry to eight Sb3- atoms. There are four shorter (3.05 Å) and four longer (3.10 Å) Zr–Sb bond lengths. In the second Zr3+ site, Zr3+ is bonded in a 8-coordinate geometry to eight Sb3- atoms. There are four shorter (2.94 Å) and four longer (2.95 Å) Zr–Sb bond lengths. There are two inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to six Sb3- atoms to form a mixture of distorted edge, face, and corner-sharing VSb6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 67°. There are a spread of V–Sb bond distances ranging from 2.71–2.84 Å. In the second V+3.50+ site, V+3.50+ is bonded to six Sb3- atoms to form a mixture of distorted face and corner-sharing VSb6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are two shorter (2.73 Å) and four longer (2.78 Å) V–Sb bond lengths. There are three inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 5-coordinate geometry to two Zr3+ and three V+3.50+ atoms. In the second Sb3- site, Sb3- is bonded in a 7-coordinate geometry to two Zr3+ and five V+3.50+ atoms. In the third Sb3- site, Sb3- is bonded in a 8-coordinate geometry to four equivalent V+3.50+ atoms.
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:
1204243
Report Number(s):
mp-29785
Country of Publication:
United States
Language:
English

Similar Records

Materials Data on Zr2(CuSb)3 by Materials Project
Dataset · Sat May 02 00:00:00 EDT 2020 · OSTI ID:1677928
Materials Data on V4NiSb4 by Materials Project
Dataset · Fri Jan 11 23:00:00 EST 2019 · OSTI ID:1691314
Materials Data on V2NiSb2 by Materials Project
Dataset · Fri Jan 11 23:00:00 EST 2019 · OSTI ID:1732590

Related Subjects

36 MATERIALS SCIENCE
Sb-V-Zr
Zr2(V2Sb3)3
crystal structure