Materials Data on BaCoSO by Materials Project
BaCoSO crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to four equivalent S2- and four equivalent O2- atoms. There are two shorter (3.24 Å) and two longer (3.25 Å) Ba–S bond lengths. All Ba–O bond lengths are 2.93 Å. Co2+ is bonded to two equivalent S2- and two equivalent O2- atoms to form corner-sharing CoS2O2 tetrahedra. Both Co–S bond lengths are 2.37 Å. Both Co–O bond lengths are 1.97 Å. S2- is bonded in a 2-coordinate geometry to four equivalent Ba2+ and two equivalent Co2+ atoms. O2- is bonded to four equivalent Ba2+ and two equivalent Co2+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Co2 octahedra. The corner-sharing octahedral tilt angles are 60°.
- 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:
- 1757169
- Report Number(s):
- mp-1078227
- Country of Publication:
- United States
- Language:
- English
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