Materials Data on Y2S3 by Materials Project
Y2S3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are six inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to seven S2- atoms to form distorted YS7 pentagonal bipyramids that share corners with two YS6 octahedra, corners with two equivalent YS7 pentagonal bipyramids, edges with two equivalent YS6 octahedra, edges with six YS7 pentagonal bipyramids, and a faceface with one YS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 33–34°. There are a spread of Y–S bond distances ranging from 2.74–2.99 Å. In the second Y3+ site, Y3+ is bonded to seven S2- atoms to form distorted YS7 pentagonal bipyramids that share corners with five YS6 octahedra, edges with four YS6 octahedra, edges with four equivalent YS7 pentagonal bipyramids, and a faceface with one YS6 octahedra. The corner-sharing octahedra tilt angles range from 31–49°. There are a spread of Y–S bond distances ranging from 2.70–2.94 Å. In the third Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with four YS6 octahedra, corners with three YS7 pentagonal bipyramids, edges with three YS6 octahedra, and edges with four YS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 14–68°. There are a spread of Y–S bond distances ranging from 2.65–2.84 Å. In the fourth Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with four YS6 octahedra, corners with two YS7 pentagonal bipyramids, edges with three YS6 octahedra, and edges with four YS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 14–63°. There are a spread of Y–S bond distances ranging from 2.70–2.87 Å. In the fifth Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with four YS6 octahedra, corners with five YS7 pentagonal bipyramids, edges with four equivalent YS6 octahedra, and a faceface with one YS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 63–68°. There are a spread of Y–S bond distances ranging from 2.70–2.85 Å. In the sixth Y3+ site, Y3+ is bonded to seven S2- atoms to form distorted YS7 pentagonal bipyramids that share corners with three YS6 octahedra, corners with two equivalent YS7 pentagonal bipyramids, edges with two equivalent YS6 octahedra, edges with six YS7 pentagonal bipyramids, and a faceface with one YS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Y–S bond distances ranging from 2.74–2.95 Å. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded to four Y3+ atoms to form distorted SY4 tetrahedra that share a cornercorner with one SY5 square pyramid, corners with two equivalent SY4 tetrahedra, corners with four equivalent SY5 trigonal bipyramids, corners with four SY4 trigonal pyramids, edges with two equivalent SY5 square pyramids, edges with two equivalent SY4 tetrahedra, and an edgeedge with one SY5 trigonal bipyramid. In the second S2- site, S2- is bonded to four Y3+ atoms to form distorted SY4 trigonal pyramids that share corners with two equivalent SY5 square pyramids, a cornercorner with one SY4 tetrahedra, corners with two equivalent SY5 trigonal bipyramids, corners with eight SY4 trigonal pyramids, and edges with three equivalent SY5 trigonal bipyramids. In the third S2- site, S2- is bonded to five Y3+ atoms to form distorted SY5 trigonal bipyramids that share corners with seven SY4 trigonal pyramids, edges with four equivalent SY5 trigonal bipyramids, and edges with six SY4 trigonal pyramids. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Y3+ atoms. In the fifth S2- site, S2- is bonded to five Y3+ atoms to form SY5 square pyramids that share a cornercorner with one SY4 tetrahedra, corners with seven SY4 trigonal pyramids, edges with two equivalent SY5 square pyramids, edges with two equivalent SY4 tetrahedra, edges with two equivalent SY5 trigonal bipyramids, and an edgeedge with one SY4 trigonal pyramid. In the sixth S2- site, S2- is bonded to five Y3+ atoms to form distorted SY5 trigonal bipyramids that share corners with four equivalent SY4 tetrahedra, corners with five SY4 trigonal pyramids, edges with two equivalent SY5 square pyramids, an edgeedge with one SY4 tetrahedra, edges with two equivalent SY5 trigonal bipyramids, and edges with three equivalent SY4 trigonal pyramids. In the seventh S2- site, S2- is bonded to four Y3+ atoms to form distorted SY4 trigonal pyramids that share corners with two equivalent SY5 square pyramids, corners with five SY5 trigonal bipyramids, corners with six SY4 trigonal pyramids, an edgeedge with one SY5 trigonal bipyramid, and edges with four SY4 trigonal pyramids. In the eighth S2- site, S2- is bonded to four Y3+ atoms to form distorted SY4 trigonal pyramids that share corners with two equivalent SY5 square pyramids, corners with three SY5 trigonal bipyramids, corners with six SY4 trigonal pyramids, an edgeedge with one SY5 square pyramid, edges with two equivalent SY5 trigonal bipyramids, and edges with two equivalent SY4 trigonal pyramids. In the ninth S2- site, S2- is bonded to four Y3+ atoms to form SY4 trigonal pyramids that share a cornercorner with one SY5 square pyramid, corners with three equivalent SY4 tetrahedra, corners with two equivalent SY5 trigonal bipyramids, corners with two equivalent SY4 trigonal pyramids, edges with three equivalent SY5 trigonal bipyramids, and edges with two equivalent SY4 trigonal pyramids.
- 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:
- 1265028
- Report Number(s):
- mp-541289
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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