Materials Data on BaSrCoCu2(SO)2 by Materials Project
BaSrCoCu2(SO)2 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to four equivalent S2- and four equivalent O2- atoms. All Ba–S bond lengths are 3.24 Å. All Ba–O bond lengths are 2.80 Å. Sr2+ is bonded in a 8-coordinate geometry to four equivalent S2- and four equivalent O2- atoms. All Sr–S bond lengths are 3.22 Å. All Sr–O bond lengths are 2.62 Å. Co2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Co–O bond lengths are 1.99 Å. Cu1+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are two shorter (2.41 Å) and two longer (2.43 Å) Cu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four equivalent Cu1+ atoms. In the second S2- site, S2- is bonded in a 9-coordinate geometry to four equivalent Sr2+ and four equivalent Cu1+ atoms. O2- is bonded to two equivalent Ba2+, two equivalent Sr2+, and two equivalent Co2+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa2Sr2Co2 octahedra. The corner-sharing octahedral tilt angles are 1°.
- 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:
- 1715654
- Report Number(s):
- mp-1227882
- Country of Publication:
- United States
- Language:
- English
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