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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LaYS3 by Materials Project

LaYS3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of La–S bond distances ranging from 2.93–3.07 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.88–3.37 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.92–3.03 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.93–3.17 Å. There are four inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing YS6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Y–S bond distances ranging from 2.65–2.83 Å. In the second Y3+ site, Y3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing YS6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Y–S bond distances ranging from 2.67–2.84 Å. In the third Y3+ site, Y3+ is bonded to seven S2- atoms to form a mixture of distorted face, edge, and corner-sharing YS7 pentagonal bipyramids. There are a spread of Y–S bond distances ranging from 2.75–3.00 Å. In the fourth Y3+ site, Y3+ is bonded to seven S2- atoms to form a mixture of distorted face, edge, and corner-sharing YS7 pentagonal bipyramids. There are a spread of Y–S bond distances ranging from 2.74–2.99 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent La3+ and two equivalent Y3+ atoms to form distorted SLa3Y2 trigonal bipyramids that share corners with six SLa4Y square pyramids, corners with two equivalent SLa2Y2 tetrahedra, corners with two equivalent SLa2Y2 trigonal pyramids, edges with four SLa4Y square pyramids, edges with four equivalent SLa3Y2 trigonal bipyramids, and an edgeedge with one SLa2Y2 trigonal pyramid. In the second S2- site, S2- is bonded to two La3+ and two equivalent Y3+ atoms to form distorted SLa2Y2 trigonal pyramids that share corners with two equivalent SLa4Y square pyramids, corners with two equivalent SLa2Y2 tetrahedra, corners with six SLa3Y2 trigonal bipyramids, corners with two equivalent SLa2Y2 trigonal pyramids, edges with two equivalent SLa4Y square pyramids, and edges with three SLa3Y2 trigonal bipyramids. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Y3+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to one La3+ and four Y3+ atoms. In the fifth S2- site, S2- is bonded to two equivalent La3+ and three equivalent Y3+ atoms to form distorted SLa2Y3 trigonal bipyramids that share corners with four equivalent SLa4Y square pyramids, corners with two equivalent SLa4Y trigonal bipyramids, corners with two equivalent SLa2Y2 trigonal pyramids, edges with five SLa2Y3 trigonal bipyramids, and a faceface with one SLa4Y square pyramid. In the sixth S2- site, S2- is bonded to four La3+ and one Y3+ atom to form distorted SLa4Y square pyramids that share corners with two equivalent SLa2Y3 square pyramids, a cornercorner with one SLa2Y2 tetrahedra, corners with six SLa3Y2 trigonal bipyramids, edges with three SLa4Y square pyramids, edges with five SLa3Y2 trigonal bipyramids, and edges with two equivalent SLa2Y2 trigonal pyramids. In the seventh S2- site, S2- is bonded to two equivalent La3+ and two Y3+ atoms to form distorted SLa2Y2 tetrahedra that share corners with six SLa4Y square pyramids, corners with two equivalent SLa2Y2 tetrahedra, corners with four SLa3Y2 trigonal bipyramids, corners with two equivalent SLa2Y2 trigonal pyramids, an edgeedge with one SLa4Y square pyramid, and an edgeedge with one SLa4Y trigonal bipyramid. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to one La3+ and four Y3+ atoms. In the ninth S2- site, S2- is bonded to four La3+ and one Y3+ atom to form distorted SLa4Y trigonal bipyramids that share corners with four SLa4Y square pyramids, corners with two equivalent SLa2Y2 tetrahedra, corners with two equivalent SLa4Y trigonal bipyramids, corners with two equivalent SLa2Y2 trigonal pyramids, edges with two SLa4Y square pyramids, an edgeedge with one SLa2Y2 tetrahedra, edges with two equivalent SLa4Y trigonal bipyramids, and a faceface with one SLa4Y trigonal bipyramid. In the tenth S2- site, S2- is bonded to four La3+ and one Y3+ atom to form distorted SLa4Y trigonal bipyramids that share corners with four SLa4Y square pyramids, corners with four SLa2Y3 trigonal bipyramids, edges with two SLa4Y square pyramids, edges with three SLa2Y3 trigonal bipyramids, edges with two equivalent SLa2Y2 trigonal pyramids, and a faceface with one SLa4Y trigonal bipyramid. In the eleventh S2- site, S2- is bonded to four La3+ and one Y3+ atom to form distorted SLa4Y square pyramids that share corners with two equivalent SLa2Y2 tetrahedra, corners with eight SLa2Y3 trigonal bipyramids, corners with two equivalent SLa2Y2 trigonal pyramids, edges with two equivalent SLa4Y square pyramids, an edgeedge with one SLa2Y2 tetrahedra, edges with two SLa4Y trigonal bipyramids, and a faceface with one SLa2Y3 trigonal bipyramid. In the twelfth S2- site, S2- is bonded to two equivalent La3+ and three equivalent Y3+ atoms to form distorted SLa2Y3 square pyramids that share corners with two equivalent SLa4Y square pyramids, corners with three equivalent SLa2Y2 tetrahedra, corners with four equivalent SLa3Y2 trigonal bipyramids, edges with five SLa4Y square pyramids, and an edgeedge with one SLa3Y2 trigonal bipyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4(YS2)11 by Materials Project

La4(YS2)11 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent La+2.75+ sites. In the first La+2.75+ site, La+2.75+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.94–3.08 Å. In the second La+2.75+ site, La+2.75+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.93–3.48 Å. 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 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 40–50°. There are a spread of Y–S bond distances ranging from 2.71–2.90 Å. In the second Y3+ site, Y3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing YS6 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Y–S bond distances ranging from 2.66–2.80 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 YS6 octahedra. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of Y–S bond distances ranging from 2.67–2.82 Å. In the fourth 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 51–63°. There are a spread of Y–S bond distances ranging from 2.68–2.79 Å. In the fifth Y3+ site, Y3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing YS6 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Y–S bond distances ranging from 2.67–2.79 Å. In the sixth Y3+ site, Y3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing YS6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are two shorter (2.74 Å) and four longer (2.75 Å) Y–S bond lengths. There are eleven inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent La+2.75+ 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 two SLaY3 trigonal pyramids, an edgeedge with one SLa2Y3 square pyramid, edges with five SLa2Y3 trigonal bipyramids, and edges with two equivalent SY4 trigonal pyramids. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Y3+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to one La+2.75+ and three Y3+ atoms. In the fourth S2- site, S2- is bonded to two equivalent La+2.75+ and three Y3+ atoms to form distorted SLa2Y3 square pyramids that share corners with six SLa2Y3 trigonal bipyramids, corners with two equivalent SLaY3 trigonal pyramids, edges with four SLa2Y3 square pyramids, edges with two SLa2Y3 trigonal bipyramids, and an edgeedge with one SLaY3 trigonal pyramid. In the fifth S2- site, S2- is bonded to two equivalent La+2.75+ and three Y3+ atoms to form distorted SLa2Y3 square pyramids that share corners with two equivalent SLa2Y3 square pyramids, corners with four SLa3Y2 trigonal bipyramids, edges with five SLa2Y3 square pyramids, an edgeedge with one SLa3Y2 trigonal bipyramid, and edges with two equivalent SLaY3 trigonal pyramids. In the sixth S2- site, S2- is bonded to two equivalent La+2.75+ and three Y3+ atoms to form distorted SLa2Y3 square pyramids that share corners with four SLa2Y3 square pyramids, corners with two equivalent SLa3Y2 trigonal bipyramids, corners with two equivalent SLaY3 trigonal pyramids, edges with four SLa2Y3 square pyramids, and edges with three SLa3Y2 trigonal bipyramids. In the seventh S2- site, S2- is bonded to three La+2.75+ and two equivalent Y3+ atoms to form distorted SLa3Y2 trigonal bipyramids that share corners with six SLa2Y3 square pyramids, corners with four equivalent SY4 trigonal pyramids, edges with two SLa2Y3 square pyramids, edges with six SLa2Y3 trigonal bipyramids, and edges with three SLaY3 trigonal pyramids. In the eighth S2- site, S2- is bonded to one La+2.75+ and three Y3+ atoms to form distorted SLaY3 trigonal pyramids that share corners with four SLa2Y3 square pyramids, corners with two SLa2Y3 trigonal bipyramids, corners with five SLaY3 trigonal pyramids, edges with three SLa2Y3 square pyramids, and edges with two equivalent SLa3Y2 trigonal bipyramids. In the ninth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Y3+ atoms. In the tenth S2- site, S2- is bonded to four Y3+ atoms to form distorted SY4 trigonal pyramids that share corners with five SLa2Y3 trigonal bipyramids, corners with five SLaY3 trigonal pyramids, edges with three SLa2Y3 trigonal bipyramids, and edges with two equivalent SY4 trigonal pyramids. In the eleventh S2- site, S2- is bonded to three La+2.75+ and two equivalent Y3+ atoms to form distorted SLa3Y2 trigonal bipyramids that share corners with four SLa2Y3 square pyramids, corners with two equivalent SLa2Y3 trigonal bipyramids, a cornercorner with one SLaY3 trigonal pyramid, edges with three SLa2Y3 square pyramids, and edges with five SLa2Y3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗