U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Pr2CrS4 by Materials Project
Abstract
Pr2CrS4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Pr3+ is bonded to six S2- atoms to form distorted PrS6 octahedra that share corners with six equivalent CrS6 octahedra, edges with six equivalent PrS6 octahedra, and a faceface with one CrS6 octahedra. The corner-sharing octahedra tilt angles range from 38–60°. There are a spread of Pr–S bond distances ranging from 2.82–2.91 Å. Cr2+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with twelve equivalent PrS6 octahedra, edges with two equivalent CrS6 octahedra, and faces with two equivalent PrS6 octahedra. The corner-sharing octahedra tilt angles range from 38–60°. There are two shorter (2.43 Å) and four longer (2.70 Å) Cr–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Pr3+ and two equivalent Cr2+ atoms to form a mixture of distorted corner and edge-sharing SPr3Cr2 square pyramids. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to three equivalent Pr3+ and one Cr2+ atom.
- Publication Date:
- Other Number(s):
- mp-1025231
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Cr-Pr-S; Pr2CrS4; crystal structure
- OSTI Identifier:
- 1355317
- DOI:
- https://doi.org/10.17188/1355317
Citation Formats
Materials Data on Pr2CrS4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1355317.
Materials Data on Pr2CrS4 by Materials Project. United States. doi:https://doi.org/10.17188/1355317
2020.
"Materials Data on Pr2CrS4 by Materials Project". United States. doi:https://doi.org/10.17188/1355317. https://www.osti.gov/servlets/purl/1355317. Pub date:Thu Jul 16 04:00:00 UTC 2020
@article{osti_1355317,
title = {Materials Data on Pr2CrS4 by Materials Project},
abstractNote = {Pr2CrS4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Pr3+ is bonded to six S2- atoms to form distorted PrS6 octahedra that share corners with six equivalent CrS6 octahedra, edges with six equivalent PrS6 octahedra, and a faceface with one CrS6 octahedra. The corner-sharing octahedra tilt angles range from 38–60°. There are a spread of Pr–S bond distances ranging from 2.82–2.91 Å. Cr2+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with twelve equivalent PrS6 octahedra, edges with two equivalent CrS6 octahedra, and faces with two equivalent PrS6 octahedra. The corner-sharing octahedra tilt angles range from 38–60°. There are two shorter (2.43 Å) and four longer (2.70 Å) Cr–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Pr3+ and two equivalent Cr2+ atoms to form a mixture of distorted corner and edge-sharing SPr3Cr2 square pyramids. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to three equivalent Pr3+ and one Cr2+ atom.},
doi = {10.17188/1355317},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}