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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on La(TmS2)3 by Materials Project

La(TmS2)3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to seven S2- atoms to form distorted TmS7 pentagonal bipyramids that share corners with three TmS6 octahedra, edges with two equivalent TmS6 octahedra, and edges with four equivalent TmS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–51°. There are a spread of Tm–S bond distances ranging from 2.67–2.90 Å. In the second Tm3+ site, Tm3+ is bonded to six S2- atoms to form TmS6 octahedra that share corners with three equivalent TmS6 octahedra, a cornercorner with one TmS7 pentagonal bipyramid, edges with four equivalent TmS6 octahedra, and edges with two equivalent TmS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 53–62°. There are a spread of Tm–S bond distances ranging from 2.65–2.76 Å. In the third Tm3+ site, Tm3+ is bonded to six S2- atoms to form TmS6 octahedra that share corners with three equivalent TmS6 octahedra, corners with two equivalent TmS7 pentagonal bipyramids, and edges with four equivalent TmS6 octahedra. The corner-sharing octahedra tilt angles range from 53–62°. There are a spread of Tm–S bond distances ranging from 2.63–2.77 Å. La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.93–3.06 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four Tm3+ atoms. In the second S2- site, S2- is bonded to three Tm3+ and one La3+ atom to form distorted SLaTm3 trigonal pyramids that share corners with two equivalent SLa2Tm3 square pyramids, corners with four SLa2Tm3 trigonal bipyramids, corners with two equivalent SLaTm3 trigonal pyramids, edges with three equivalent SLa2Tm3 square pyramids, and edges with two equivalent SLa3Tm2 trigonal bipyramids. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Tm3+ atoms. In the fourth S2- site, S2- is bonded to three equivalent Tm3+ and two equivalent La3+ atoms to form distorted SLa2Tm3 square pyramids that share corners with six SLa2Tm3 trigonal bipyramids, corners with two equivalent SLaTm3 trigonal pyramids, edges with four equivalent SLa2Tm3 square pyramids, edges with two SLa2Tm3 trigonal bipyramids, and edges with three equivalent SLaTm3 trigonal pyramids. In the fifth S2- site, S2- is bonded to three Tm3+ and two equivalent La3+ atoms to form distorted SLa2Tm3 trigonal bipyramids that share corners with two equivalent SLa2Tm3 square pyramids, corners with two equivalent SLa3Tm2 trigonal bipyramids, corners with three equivalent SLaTm3 trigonal pyramids, an edgeedge with one SLa2Tm3 square pyramid, and edges with five SLa2Tm3 trigonal bipyramids. In the sixth S2- site, S2- is bonded to two equivalent Tm3+ and three equivalent La3+ atoms to form distorted SLa3Tm2 trigonal bipyramids that share corners with four equivalent SLa2Tm3 square pyramids, corners with two equivalent SLa2Tm3 trigonal bipyramids, a cornercorner with one SLaTm3 trigonal pyramid, an edgeedge with one SLa2Tm3 square pyramid, edges with seven SLa2Tm3 trigonal bipyramids, and edges with two equivalent SLaTm3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaTmS2 by Materials Project

TmLaS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Tm is bonded to six equivalent S atoms to form TmS6 octahedra that share corners with six equivalent LaS6 octahedra, edges with six equivalent TmS6 octahedra, and edges with six equivalent LaS6 octahedra. The corner-sharing octahedral tilt angles are 6°. All Tm–S bond lengths are 2.72 Å. La is bonded to six equivalent S atoms to form LaS6 octahedra that share corners with six equivalent TmS6 octahedra, edges with six equivalent TmS6 octahedra, and edges with six equivalent LaS6 octahedra. The corner-sharing octahedral tilt angles are 6°. All La–S bond lengths are 2.95 Å. S is bonded to three equivalent Tm and three equivalent La atoms to form a mixture of edge and corner-sharing SLa3Tm3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4(TmS2)11 by Materials Project

La4(TmS2)11 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to seven S2- atoms to form distorted TmS7 pentagonal bipyramids that share corners with three TmS6 octahedra, edges with two equivalent TmS6 octahedra, and edges with four equivalent TmS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–50°. There are a spread of Tm–S bond distances ranging from 2.68–2.87 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 octahedra tilt angles range from 49–59°. There are a spread of Tm–S bond distances ranging from 2.64–2.76 Å. In the third Tm3+ site, Tm3+ is bonded to six S2- atoms to form TmS6 octahedra that share corners with three equivalent TmS6 octahedra, corners with two equivalent TmS7 pentagonal bipyramids, and edges with four TmS6 octahedra. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of Tm–S bond distances ranging from 2.64–2.78 Å. In the fourth Tm3+ site, Tm3+ is bonded to six S2- atoms to form TmS6 octahedra that share corners with three equivalent TmS6 octahedra, a cornercorner with one TmS7 pentagonal bipyramid, edges with four equivalent TmS6 octahedra, and edges with two equivalent TmS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of Tm–S bond distances ranging from 2.65–2.76 Å. In the fifth Tm3+ site, Tm3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing TmS6 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Tm–S bond distances ranging from 2.64–2.76 Å. In the sixth 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 55°. There are four shorter (2.71 Å) and two longer (2.72 Å) Tm–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 2.94–3.06 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 2.92–3.47 Å. There are eleven inequivalent S2- sites. In the first S2- site, S2- is bonded to three Tm3+ and two equivalent La+2.75+ atoms to form distorted SLa2Tm3 trigonal bipyramids that share corners with two equivalent SLa2Tm3 square pyramids, corners with two equivalent SLa3Tm2 trigonal bipyramids, a cornercorner with one SLaTm3 trigonal pyramid, an edgeedge with one SLa2Tm3 square pyramid, and edges with five SLa2Tm3 trigonal bipyramids. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Tm3+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Tm3+ and one La+2.75+ atom. In the fourth S2- site, S2- is bonded to three Tm3+ and two equivalent La+2.75+ atoms to form distorted SLa2Tm3 square pyramids that share corners with six SLa2Tm3 trigonal bipyramids, corners with two equivalent SLaTm3 trigonal pyramids, edges with four SLa2Tm3 square pyramids, edges with two SLa2Tm3 trigonal bipyramids, and an edgeedge with one SLaTm3 trigonal pyramid. In the fifth S2- site, S2- is bonded to three Tm3+ and two equivalent La+2.75+ atoms to form distorted SLa2Tm3 square pyramids that share corners with two equivalent SLa2Tm3 square pyramids, corners with four SLa3Tm2 trigonal bipyramids, edges with five SLa2Tm3 square pyramids, an edgeedge with one SLa3Tm2 trigonal bipyramid, and edges with two equivalent SLaTm3 trigonal pyramids. In the sixth S2- site, S2- is bonded to three Tm3+ and two equivalent La+2.75+ atoms to form distorted SLa2Tm3 square pyramids that share corners with four SLa2Tm3 square pyramids, corners with two equivalent SLa3Tm2 trigonal bipyramids, corners with two equivalent SLaTm3 trigonal pyramids, edges with four SLa2Tm3 square pyramids, and edges with three SLa3Tm2 trigonal bipyramids. In the seventh S2- site, S2- is bonded to two equivalent Tm3+ and three La+2.75+ atoms to form distorted SLa3Tm2 trigonal bipyramids that share corners with six SLa2Tm3 square pyramids, edges with two SLa2Tm3 square pyramids, edges with six SLa2Tm3 trigonal bipyramids, and edges with two equivalent SLaTm3 trigonal pyramids. In the eighth S2- site, S2- is bonded to three Tm3+ and one La+2.75+ atom to form distorted SLaTm3 trigonal pyramids that share corners with four SLa2Tm3 square pyramids, corners with two SLa2Tm3 trigonal bipyramids, corners with two equivalent SLaTm3 trigonal pyramids, edges with three SLa2Tm3 square pyramids, and edges with two equivalent SLa3Tm2 trigonal bipyramids. In the ninth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Tm3+ atoms. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to four Tm3+ atoms. In the eleventh S2- site, S2- is bonded to two equivalent Tm3+ and three La+2.75+ atoms to form distorted SLa3Tm2 trigonal bipyramids that share corners with four SLa2Tm3 square pyramids, corners with two equivalent SLa2Tm3 trigonal bipyramids, a cornercorner with one SLaTm3 trigonal pyramid, edges with three SLa2Tm3 square pyramids, and edges with five SLa2Tm3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaTmS3 by Materials Project

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.

36 MATERIALS SCIENCE↗