Materials Data on Sr4S3O by Materials Project
Sr4S3O is Caswellsilverite-like structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to four equivalent S2- and two equivalent O2- atoms to form SrS4O2 octahedra that share corners with six equivalent SrS4O2 octahedra and edges with twelve SrS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sr–S bond lengths are 2.95 Å. Both Sr–O bond lengths are 2.95 Å. In the second Sr2+ site, Sr2+ is bonded to six equivalent S2- atoms to form SrS6 octahedra that share corners with six equivalent SrS6 octahedra and edges with twelve SrS4O2 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sr–S bond lengths are 2.95 Å. In the third Sr2+ site, Sr2+ is bonded to four equivalent S2- and two equivalent O2- atoms to form a mixture of edge and corner-sharing SrS4O2 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sr–S bond lengths are 2.95 Å. Both Sr–O bond lengths are 2.95 Å. In the fourth Sr2+ site, Sr2+ is bonded to four equivalent S2- and two equivalent O2- atoms to form a mixture of edge and corner-sharing SrS4O2 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sr–S bond lengths are 2.95 Å. Both Sr–O bond lengths are 2.95 Å. S2- is bonded to six Sr2+ atoms to form SSr6 octahedra that share corners with six equivalent SSr6 octahedra, edges with four equivalent OSr6 octahedra, and edges with eight equivalent SSr6 octahedra. The corner-sharing octahedral tilt angles are 0°. O2- is bonded to six Sr2+ atoms to form OSr6 octahedra that share corners with six equivalent OSr6 octahedra and edges with twelve equivalent SSr6 octahedra. The corner-sharing octahedral tilt angles are 0°.
- 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:
- 1351424
- Report Number(s):
- mp-1020578
- Country of Publication:
- United States
- Language:
- English
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