Materials Data on Ba(TmSe2)2 by Materials Project
Ba(TmSe2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.33–3.49 Å. There are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing TmSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Tm–Se bond distances ranging from 2.82–2.91 Å. In the second Tm3+ site, Tm3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing TmSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Tm–Se bond distances ranging from 2.81–2.88 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Ba2+ and three equivalent Tm3+ atoms to form a mixture of distorted corner and edge-sharing SeBa2Tm3 trigonal bipyramids. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Tm3+ atoms. In the third Se2- site, Se2- is bonded to two equivalent Ba2+ and three equivalent Tm3+ atoms to form a mixture of distorted corner and edge-sharing SeBa2Tm3 square pyramids. In the fourth Se2- site, Se2- is bonded to two equivalent Ba2+ and three Tm3+ atoms to form a mixture of distorted corner and edge-sharing SeBa2Tm3 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:
- 1713847
- Report Number(s):
- mp-1193169
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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