Materials Data on La3InS6 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1264849· OSTI ID:1264849

La3InS6 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first 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 2.98–3.05 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 2.93–3.22 Å. In the third La3+ site, La3+ is bonded to seven S2- atoms to form distorted LaS7 pentagonal bipyramids that share a cornercorner with one InS4 tetrahedra, edges with two equivalent InS6 octahedra, and edges with two equivalent LaS7 pentagonal bipyramids. There are a spread of La–S bond distances ranging from 2.87–3.03 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share edges with two equivalent InS6 octahedra and edges with four equivalent LaS7 pentagonal bipyramids. There are two shorter (2.63 Å) and four longer (2.71 Å) In–S bond lengths. In the second In3+ site, In3+ is bonded to four S2- atoms to form distorted InS4 tetrahedra that share corners with two equivalent LaS7 pentagonal bipyramids. There are two shorter (2.47 Å) and two longer (2.52 Å) In–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five La3+ atoms. In the second S2- site, S2- is bonded to three La3+ and two equivalent In3+ atoms to form distorted SLa3In2 trigonal bipyramids that share corners with five SLa3In2 trigonal bipyramids, corners with three equivalent SLa3In trigonal pyramids, edges with four equivalent SLa4In square pyramids, and edges with three SLa5 trigonal bipyramids. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one In3+ atom. In the fourth S2- site, S2- is bonded to four La3+ and one In3+ atom to form distorted SLa4In square pyramids that share a cornercorner with one SLa4In square pyramid, corners with four equivalent SLa5 trigonal bipyramids, corners with two equivalent SLa3In trigonal pyramids, edges with two equivalent SLa4In square pyramids, and edges with five SLa3In2 trigonal bipyramids. In the fifth S2- site, S2- is bonded to three La3+ and one In3+ atom to form distorted SLa3In trigonal pyramids that share corners with two equivalent SLa4In square pyramids, corners with five SLa3In2 trigonal bipyramids, corners with three equivalent SLa3In trigonal pyramids, and a faceface with one SLa5 trigonal bipyramid. In the sixth S2- site, S2- is bonded to five La3+ atoms to form distorted SLa5 trigonal bipyramids that share corners with four equivalent SLa4In square pyramids, a cornercorner with one SLa3In2 trigonal bipyramid, corners with two equivalent SLa3In trigonal pyramids, an edgeedge with one SLa4In square pyramid, edges with four SLa3In2 trigonal bipyramids, and a faceface with one SLa3In trigonal pyramid.

• 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: 1264849
• Report Number(s): mp-540877
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
In-La-S
La3InS6
crystal structure