Title: Materials Data on La4(YS2)11 by Materials Project

Abstract

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 cornersmore » 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.« less

Publication Date:

Thu Apr 30 04:00:00 UTC 2020

Other Number(s):

mp-1195795

DOE Contract Number:  

AC02-05CH11231

Research Org.:

LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:

USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:

The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:

36 MATERIALS SCIENCE; La-S-Y; La4(YS2)11; crystal structure

OSTI Identifier:

1741233

DOI:

https://doi.org/10.17188/1741233