Materials Data on PrCrSb3 by Materials Project
PrCrSb3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Pr3+ is bonded in a 9-coordinate geometry to nine Sb3- atoms. There are a spread of Pr–Sb bond distances ranging from 3.28–3.37 Å. Cr6+ is bonded to six Sb3- atoms to form a mixture of corner, edge, and face-sharing CrSb6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Cr–Sb bond distances ranging from 2.69–2.74 Å. There are three inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 8-coordinate geometry to four equivalent Pr3+ and four equivalent Sb3- atoms. There are two shorter (3.05 Å) and two longer (3.12 Å) Sb–Sb bond lengths. In the second Sb3- site, Sb3- is bonded in a 5-coordinate geometry to one Pr3+ and four equivalent Cr6+ atoms. In the third Sb3- site, Sb3- is bonded in a 7-coordinate geometry to four equivalent Pr3+ and two equivalent Cr6+ 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:
- 1710557
- Report Number(s):
- mp-1209589
- Country of Publication:
- United States
- Language:
- English
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