Materials Data on LaTmS3 by Materials Project

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

DOI:https://doi.org/10.17188/1750187· OSTI ID:1750187

TmLaS3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing TmS6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Tm–S bond distances ranging from 2.61–2.79 Å. In the second Tm3+ site, Tm3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing TmS6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Tm–S bond distances ranging from 2.64–2.80 Å. In the third Tm3+ site, Tm3+ is bonded to seven S2- atoms to form a mixture of distorted edge, corner, and face-sharing TmS7 pentagonal bipyramids. There are a spread of Tm–S bond distances ranging from 2.70–2.99 Å. In the fourth Tm3+ site, Tm3+ is bonded to seven S2- atoms to form a mixture of distorted edge, corner, and face-sharing TmS7 pentagonal bipyramids. There are a spread of Tm–S bond distances ranging from 2.71–2.96 Å. There are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.92–3.52 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 2.88–3.35 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 2.92–3.01 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 2.91–3.16 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Tm3+ and three equivalent La3+ atoms to form distorted SLa3Tm2 trigonal bipyramids that share corners with six SLa4Tm square pyramids, corners with two equivalent SLa2Tm2 tetrahedra, corners with two equivalent SLa2Tm2 trigonal pyramids, edges with four SLa4Tm square pyramids, edges with four equivalent SLa3Tm2 trigonal bipyramids, and an edgeedge with one SLa2Tm2 trigonal pyramid. In the second S2- site, S2- is bonded to two equivalent Tm3+ and two La3+ atoms to form distorted SLa2Tm2 trigonal pyramids that share corners with two equivalent SLa4Tm square pyramids, corners with two equivalent SLa2Tm2 tetrahedra, corners with six SLa3Tm2 trigonal bipyramids, corners with two equivalent SLa2Tm2 trigonal pyramids, edges with two equivalent SLa4Tm square pyramids, and edges with three SLa3Tm2 trigonal bipyramids. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Tm3+ and three La3+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Tm3+ and one La3+ atom. In the fifth S2- site, S2- is bonded to three equivalent Tm3+ and two equivalent La3+ atoms to form distorted SLa2Tm3 trigonal bipyramids that share corners with four equivalent SLa4Tm square pyramids, corners with two equivalent SLa4Tm trigonal bipyramids, corners with two equivalent SLa2Tm2 trigonal pyramids, edges with five SLa2Tm3 trigonal bipyramids, and a faceface with one SLa4Tm square pyramid. In the sixth S2- site, S2- is bonded to one Tm3+ and four La3+ atoms to form distorted SLa4Tm square pyramids that share corners with two equivalent SLa2Tm3 square pyramids, a cornercorner with one SLa2Tm2 tetrahedra, corners with six SLa3Tm2 trigonal bipyramids, edges with three SLa4Tm square pyramids, edges with five SLa3Tm2 trigonal bipyramids, and edges with two equivalent SLa2Tm2 trigonal pyramids. In the seventh S2- site, S2- is bonded to two Tm3+ and two equivalent La3+ atoms to form distorted SLa2Tm2 tetrahedra that share corners with six SLa4Tm square pyramids, corners with two equivalent SLa2Tm2 tetrahedra, corners with four SLa3Tm2 trigonal bipyramids, corners with two equivalent SLa2Tm2 trigonal pyramids, an edgeedge with one SLa4Tm square pyramid, and an edgeedge with one SLa4Tm trigonal bipyramid. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to four Tm3+ and one La3+ atom. In the ninth S2- site, S2- is bonded to one Tm3+ and four La3+ atoms to form distorted SLa4Tm trigonal bipyramids that share corners with four SLa4Tm square pyramids, corners with two equivalent SLa2Tm2 tetrahedra, corners with two equivalent SLa4Tm trigonal bipyramids, corners with two equivalent SLa2Tm2 trigonal pyramids, edges with two SLa4Tm square pyramids, an edgeedge with one SLa2Tm2 tetrahedra, edges with two equivalent SLa4Tm trigonal bipyramids, and a faceface with one SLa4Tm trigonal bipyramid. In the tenth S2- site, S2- is bonded to one Tm3+ and four La3+ atoms to form distorted SLa4Tm trigonal bipyramids that share corners with four SLa4Tm square pyramids, corners with four SLa2Tm3 trigonal bipyramids, edges with two SLa4Tm square pyramids, edges with three SLa2Tm3 trigonal bipyramids, edges with two equivalent SLa2Tm2 trigonal pyramids, and a faceface with one SLa4Tm trigonal bipyramid. In the eleventh S2- site, S2- is bonded to one Tm3+ and four La3+ atoms to form distorted SLa4Tm square pyramids that share corners with two equivalent SLa2Tm2 tetrahedra, corners with eight SLa2Tm3 trigonal bipyramids, corners with two equivalent SLa2Tm2 trigonal pyramids, edges with two equivalent SLa4Tm square pyramids, an edgeedge with one SLa2Tm2 tetrahedra, edges with two SLa4Tm trigonal bipyramids, and a faceface with one SLa2Tm3 trigonal bipyramid. In the twelfth S2- site, S2- is bonded to three equivalent Tm3+ and two equivalent La3+ atoms to form distorted SLa2Tm3 square pyramids that share corners with two equivalent SLa4Tm square pyramids, corners with three equivalent SLa2Tm2 tetrahedra, corners with four equivalent SLa3Tm2 trigonal bipyramids, edges with five SLa4Tm square pyramids, and an edgeedge with one SLa3Tm2 trigonal bipyramid.

• 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: 1750187
• Report Number(s): mp-1199053
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
La-S-Tm
LaTmS3
crystal structure