Materials Data on PrVSb3 by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1720058· OSTI ID:1720058

PrVSb3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Pr3+ is bonded in a 9-coordinate geometry to nine Sb+2.67- atoms. There are a spread of Pr–Sb bond distances ranging from 3.28–3.40 Å. V5+ is bonded to six Sb+2.67- atoms to form a mixture of corner, edge, and face-sharing VSb6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are two shorter (2.73 Å) and four longer (2.75 Å) V–Sb bond lengths. There are three inequivalent Sb+2.67- sites. In the first Sb+2.67- site, Sb+2.67- is bonded in a 8-coordinate geometry to four equivalent Pr3+ and four equivalent Sb+2.67- atoms. There are two shorter (3.05 Å) and two longer (3.15 Å) Sb–Sb bond lengths. In the second Sb+2.67- site, Sb+2.67- is bonded in a 5-coordinate geometry to one Pr3+, four equivalent V5+, and one Sb+2.67- atom. The Sb–Sb bond length is 3.21 Å. In the third Sb+2.67- site, Sb+2.67- is bonded in a 7-coordinate geometry to four equivalent Pr3+, two equivalent V5+, and one Sb+2.67- atom.

• 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: 1720058
• Report Number(s): mp-1209337
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Pr-Sb-V
PrVSb3
crystal structure