Materials Data on Pr2SO2 by Materials Project
Pr2O2S crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Pr3+ is bonded in a 7-coordinate geometry to three equivalent S2- and four equivalent O2- atoms. All Pr–S bond lengths are 3.02 Å. There are three shorter (2.40 Å) and one longer (2.41 Å) Pr–O bond lengths. S2- is bonded to six equivalent Pr3+ atoms to form distorted SPr6 octahedra that share corners with twelve equivalent OPr4 tetrahedra, edges with six equivalent SPr6 octahedra, and edges with six equivalent OPr4 tetrahedra. O2- is bonded to four equivalent Pr3+ atoms to form OPr4 tetrahedra that share corners with six equivalent SPr6 octahedra, corners with six equivalent OPr4 tetrahedra, edges with three equivalent SPr6 octahedra, and edges with three equivalent OPr4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–50°.
- 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:
- 1183665
- Report Number(s):
- mp-3236
- Country of Publication:
- United States
- Language:
- English
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