Materials Data on POsS by Materials Project
PSOs crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Os5+ is bonded to three equivalent P3- and three equivalent S2- atoms to form distorted OsP3S3 octahedra that share corners with eight equivalent OsP3S3 octahedra, corners with three equivalent POs3S tetrahedra, corners with three equivalent SPOs3 tetrahedra, and edges with two equivalent OsP3S3 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Os–P bond distances ranging from 2.39–2.41 Å. There are one shorter (2.34 Å) and two longer (2.35 Å) Os–S bond lengths. P3- is bonded to three equivalent Os5+ and one S2- atom to form distorted POs3S tetrahedra that share corners with three equivalent OsP3S3 octahedra, corners with four equivalent POs3S tetrahedra, corners with nine equivalent SPOs3 tetrahedra, and an edgeedge with one POs3S tetrahedra. The corner-sharing octahedra tilt angles range from 66–71°. The P–S bond length is 2.28 Å. S2- is bonded to three equivalent Os5+ and one P3- atom to form SPOs3 tetrahedra that share corners with three equivalent OsP3S3 octahedra, corners with four equivalent SPOs3 tetrahedra, corners with nine equivalent POs3S tetrahedra, and an edgeedge with one SPOs3 tetrahedra. The corner-sharing octahedra tilt angles range from 74–78°.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1705543
- Report Number(s):
- mp-1102534
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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