Materials Data on Sr(YSe2)2 by Materials Project
Sr(YSe2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sr–Se bond distances ranging from 3.22–3.54 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing YSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–62°. There are a spread of Y–Se bond distances ranging from 2.85–2.91 Å. In the second Y3+ site, Y3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing YSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–62°. There are a spread of Y–Se bond distances ranging from 2.83–2.92 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Sr2+ and three Y3+ atoms to form a mixture of distorted corner and edge-sharing SeSr2Y3 trigonal bipyramids. In the second Se2- site, Se2- is bonded to two equivalent Sr2+ and three equivalent Y3+ atoms to form a mixture of distorted corner and edge-sharing SeSr2Y3 square pyramids. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Y3+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three equivalent Y3+ atoms.
- 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:
- 1704737
- Report Number(s):
- mp-1193100
- Country of Publication:
- United States
- Language:
- English
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