Materials Data on La(YS2)3 by Materials Project
La(YS2)3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.95–3.07 Å. There are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with three equivalent YS6 octahedra, a cornercorner with one YS7 pentagonal bipyramid, edges with four equivalent YS6 octahedra, and edges with two equivalent YS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 53–63°. There are a spread of Y–S bond distances ranging from 2.68–2.79 Å. In the second Y3+ site, Y3+ is bonded to seven S2- atoms to form distorted YS7 pentagonal bipyramids that share corners with three YS6 octahedra, edges with two equivalent YS6 octahedra, and edges with four equivalent YS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–51°. There are a spread of Y–S bond distances ranging from 2.72–2.94 Å. In the third Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with three equivalent YS6 octahedra, corners with two equivalent YS7 pentagonal bipyramids, and edges with four equivalent YS6 octahedra. The corner-sharing octahedra tilt angles range from 53–63°. There are a spread of Y–S bond distances ranging from 2.67–2.81 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four Y3+ atoms. In the second S2- site, S2- is bonded to two equivalent La3+ and three equivalent Y3+ atoms to form distorted SLa2Y3 square pyramids that share corners with six SLa3Y2 trigonal bipyramids, corners with two equivalent SLaY3 trigonal pyramids, edges with four equivalent SLa2Y3 square pyramids, edges with two SLa3Y2 trigonal bipyramids, and edges with three equivalent SLaY3 trigonal pyramids. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Y3+ atoms. In the fourth S2- site, S2- is bonded to two equivalent La3+ and three Y3+ atoms to form distorted SLa2Y3 trigonal bipyramids that share corners with two equivalent SLa2Y3 square pyramids, corners with two equivalent SLa3Y2 trigonal bipyramids, corners with three equivalent SLaY3 trigonal pyramids, an edgeedge with one SLa2Y3 square pyramid, and edges with five SLa2Y3 trigonal bipyramids. In the fifth S2- site, S2- is bonded to three equivalent La3+ and two equivalent Y3+ atoms to form distorted SLa3Y2 trigonal bipyramids that share corners with four equivalent SLa2Y3 square pyramids, corners with two equivalent SLa2Y3 trigonal bipyramids, a cornercorner with one SLaY3 trigonal pyramid, an edgeedge with one SLa2Y3 square pyramid, edges with seven SLa2Y3 trigonal bipyramids, and edges with two equivalent SLaY3 trigonal pyramids. In the sixth S2- site, S2- is bonded to one La3+ and three Y3+ atoms to form distorted SLaY3 trigonal pyramids that share corners with two equivalent SLa2Y3 square pyramids, corners with four SLa2Y3 trigonal bipyramids, corners with two equivalent SLaY3 trigonal pyramids, edges with three equivalent SLa2Y3 square pyramids, and edges with two equivalent SLa3Y2 trigonal bipyramids.
- 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:
- 1752628
- Report Number(s):
- mp-1211293
- Country of Publication:
- United States
- Language:
- English
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