Title: Materials Data on La4(HoS2)11 by Materials Project

Abstract

La4(HoS2)11 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to seven S2- atoms to form distorted HoS7 pentagonal bipyramids that share corners with three HoS6 octahedra, edges with two equivalent HoS6 octahedra, and edges with four equivalent HoS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–50°. There are a spread of Ho–S bond distances ranging from 2.70–2.89 Å. In the second Ho3+ site, Ho3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing HoS6 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Ho–S bond distances ranging from 2.65–2.78 Å. In the third Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with three equivalent HoS6 octahedra, corners with two equivalent HoS7 pentagonal bipyramids, and edges with four HoS6 octahedra. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of Ho–S bond distances ranging from 2.66–2.80 Å. In the fourth Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with three equivalent HoS6 octahedra,more » a cornercorner with one HoS7 pentagonal bipyramid, edges with four equivalent HoS6 octahedra, and edges with two equivalent HoS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of Ho–S bond distances ranging from 2.67–2.77 Å. In the fifth Ho3+ site, Ho3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing HoS6 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Ho–S bond distances ranging from 2.66–2.78 Å. In the sixth Ho3+ site, Ho3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing HoS6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are two shorter (2.73 Å) and four longer (2.74 Å) Ho–S bond lengths. 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 2.94–3.07 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 2.93–3.49 Å. There are eleven inequivalent S2- sites. In the first S2- site, S2- is bonded to three Ho3+ and two equivalent La+2.75+ atoms to form distorted SLa2Ho3 trigonal bipyramids that share corners with four SLa2Ho3 trigonal bipyramids, corners with two SLaHo3 trigonal pyramids, edges with six SLa2Ho3 trigonal bipyramids, and edges with two equivalent SHo4 trigonal pyramids. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Ho3+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Ho3+ and one La+2.75+ atom. In the fourth S2- site, S2- is bonded to three Ho3+ and two equivalent La+2.75+ atoms to form distorted SLa2Ho3 trigonal bipyramids that share corners with six SLa2Ho3 trigonal bipyramids, corners with two equivalent SLaHo3 trigonal pyramids, edges with two equivalent SLa2Ho3 square pyramids, edges with four SLa2Ho3 trigonal bipyramids, and an edgeedge with one SLaHo3 trigonal pyramid. In the fifth S2- site, S2- is bonded to three Ho3+ and two equivalent La+2.75+ atoms to form distorted SLa2Ho3 square pyramids that share corners with two equivalent SLa2Ho3 square pyramids, corners with four SLa3Ho2 trigonal bipyramids, edges with three SLa2Ho3 square pyramids, edges with three SLa2Ho3 trigonal bipyramids, and edges with two equivalent SLaHo3 trigonal pyramids. In the sixth S2- site, S2- is bonded to three Ho3+ and two equivalent La+2.75+ atoms to form distorted SLa2Ho3 square pyramids that share corners with four SLa2Ho3 square pyramids, corners with two equivalent SLa3Ho2 trigonal bipyramids, corners with two equivalent SLaHo3 trigonal pyramids, edges with four SLa2Ho3 square pyramids, and edges with three SLa3Ho2 trigonal bipyramids. In the seventh S2- site, S2- is bonded to two equivalent Ho3+ and three La+2.75+ atoms to form distorted SLa3Ho2 trigonal bipyramids that share corners with four SLa2Ho3 square pyramids, corners with two equivalent SLa2Ho3 trigonal bipyramids, corners with four equivalent SHo4 trigonal pyramids, edges with two SLa2Ho3 square pyramids, edges with six SLa2Ho3 trigonal bipyramids, and edges with three SLaHo3 trigonal pyramids. In the eighth S2- site, S2- is bonded to three Ho3+ and one La+2.75+ atom to form distorted SLaHo3 trigonal pyramids that share corners with two equivalent SLa2Ho3 square pyramids, corners with four SLa2Ho3 trigonal bipyramids, corners with five SLaHo3 trigonal pyramids, edges with two equivalent SLa2Ho3 square pyramids, and edges with three SLa3Ho2 trigonal bipyramids. In the ninth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Ho3+ atoms. In the tenth S2- site, S2- is bonded to four Ho3+ atoms to form distorted SHo4 trigonal pyramids that share corners with five SLa2Ho3 trigonal bipyramids, corners with five SLaHo3 trigonal pyramids, edges with three SLa2Ho3 trigonal bipyramids, and edges with two equivalent SHo4 trigonal pyramids. In the eleventh S2- site, S2- is bonded to two equivalent Ho3+ and three La+2.75+ atoms to form distorted SLa3Ho2 trigonal bipyramids that share corners with two equivalent SLa2Ho3 square pyramids, corners with four SLa2Ho3 trigonal bipyramids, a cornercorner with one SLaHo3 trigonal pyramid, edges with two equivalent SLa2Ho3 square pyramids, and edges with six SLa2Ho3 trigonal bipyramids.« less

Authors:

The Materials Project

Publication Date:

Wed Apr 29 00:00:00 EDT 2020

Other Number(s):

mp-1199201

DOE Contract Number:  

AC02-05CH11231; EDCBEE

Research Org.:

Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:

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

Collaborations:

MIT; UC Berkeley; Duke; U Louvain

Subject:

36 MATERIALS SCIENCE

Keywords:

crystal structure; La4(HoS2)11; Ho-La-S

OSTI Identifier:

1682641

DOI:

https://doi.org/10.17188/1682641