Materials Data on BaSrSm4O8 by Materials Project
BaSrSm4O8 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.01 Å. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.67–3.04 Å. There are four inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing SmO6 octahedra. The corner-sharing octahedra tilt angles range from 51–64°. There are a spread of Sm–O bond distances ranging from 2.34–2.41 Å. In the second Sm3+ site, Sm3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing SmO6 octahedra. The corner-sharing octahedra tilt angles range from 51–64°. There are a spread of Sm–O bond distances ranging from 2.30–2.45 Å. In the third Sm3+ site, Sm3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing SmO6 octahedra. The corner-sharing octahedra tilt angles range from 51–64°. There are a spread of Sm–O bond distances ranging from 2.28–2.45 Å. In the fourth Sm3+ site, Sm3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing SmO6 octahedra. The corner-sharing octahedra tilt angles range from 51–64°. There are a spread of Sm–O bond distances ranging from 2.30–2.48 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Sm3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Sm3+ atoms. In the third O2- site, O2- is bonded to two equivalent Sr2+ and three Sm3+ atoms to form a mixture of corner and edge-sharing OSr2Sm3 square pyramids. In the fourth O2- site, O2- is bonded to two equivalent Ba2+ and three Sm3+ atoms to form OBa2Sm3 square pyramids that share corners with two equivalent OBa2Sm3 trigonal bipyramids, edges with four OSr2Sm3 square pyramids, and an edgeedge with one OBa2Sm3 trigonal bipyramid. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Sm3+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Sm3+ atoms. In the seventh O2- site, O2- is bonded to two equivalent Sr2+ and three Sm3+ atoms to form a mixture of distorted corner and edge-sharing OSr2Sm3 trigonal bipyramids. In the eighth O2- site, O2- is bonded to two equivalent Ba2+ and three Sm3+ atoms to form distorted OBa2Sm3 trigonal bipyramids that share corners with two equivalent OBa2Sm3 square pyramids, an edgeedge with one OBa2Sm3 square pyramid, and edges with four OSr2Sm3 trigonal bipyramids.
- 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:
- 1696421
- Report Number(s):
- mp-1227501
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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