Materials Data on La3CrS6 by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1709616· OSTI ID:1709616

La3CrS6 crystallizes in the orthorhombic Pnnm 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 2.91–3.18 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 2.90–3.18 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 CrS6 octahedra, edges with two equivalent CrS6 octahedra, and edges with two equivalent LaS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 29°. There are a spread of La–S bond distances ranging from 2.85–2.98 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share edges with two equivalent CrS6 octahedra and edges with four equivalent LaS7 pentagonal bipyramids. There are two shorter (2.44 Å) and four longer (2.54 Å) Cr–S bond lengths. In the second Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with two equivalent LaS7 pentagonal bipyramids and edges with two equivalent CrS6 octahedra. There are two shorter (2.36 Å) and four longer (2.55 Å) Cr–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 in a 5-coordinate geometry to three La3+ and two equivalent Cr3+ atoms. In the third S2- site, S2- is bonded to three La3+ and one Cr3+ atom to form distorted SLa3Cr trigonal pyramids that share corners with four SLa5 trigonal bipyramids, corners with three equivalent SLa3Cr trigonal pyramids, and a faceface with one SLa5 trigonal bipyramid. In the fourth S2- site, S2- is bonded to five La3+ atoms to form distorted SLa5 trigonal bipyramids that share corners with four equivalent SLa4Cr trigonal bipyramids, corners with two equivalent SLa3Cr trigonal pyramids, edges with three SLa5 trigonal bipyramids, and a faceface with one SLa3Cr trigonal pyramid. In the fifth S2- site, S2- is bonded to four La3+ and one Cr3+ atom to form distorted SLa4Cr trigonal bipyramids that share corners with five SLa5 trigonal bipyramids, corners with two equivalent SLa3Cr trigonal pyramids, and edges with three SLa5 trigonal bipyramids. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to three La3+ and two equivalent Cr3+ atoms.

• 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: 1709616
• Report Number(s): mp-1211604
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cr-La-S
La3CrS6
crystal structure