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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Pr(TmS2)3 by Materials Project

Pr(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 55–61°. 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 55–61°. There are a spread of Tm–S bond distances ranging from 2.64–2.77 Å. Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.91–3.04 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 Pr3+ atom to form distorted SPrTm3 trigonal pyramids that share corners with two equivalent SPr2Tm3 square pyramids, corners with four SPr2Tm3 trigonal bipyramids, corners with two equivalent SPrTm3 trigonal pyramids, edges with three equivalent SPr2Tm3 square pyramids, and edges with two equivalent SPr3Tm2 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 Pr3+ atoms to form distorted SPr2Tm3 square pyramids that share corners with six SPr2Tm3 trigonal bipyramids, corners with two equivalent SPrTm3 trigonal pyramids, edges with four equivalent SPr2Tm3 square pyramids, edges with two SPr2Tm3 trigonal bipyramids, and edges with three equivalent SPrTm3 trigonal pyramids. In the fifth S2- site, S2- is bonded to three Tm3+ and two equivalent Pr3+ atoms to form distorted SPr2Tm3 trigonal bipyramids that share corners with two equivalent SPr2Tm3 square pyramids, corners with two equivalent SPr3Tm2 trigonal bipyramids, corners with three equivalent SPrTm3 trigonal pyramids, an edgeedge with one SPr2Tm3 square pyramid, and edges with five SPr2Tm3 trigonal bipyramids. In the sixth S2- site, S2- is bonded to two equivalent Tm3+ and three equivalent Pr3+ atoms to form distorted SPr3Tm2 trigonal bipyramids that share corners with four equivalent SPr2Tm3 square pyramids, corners with two equivalent SPr2Tm3 trigonal bipyramids, a cornercorner with one SPrTm3 trigonal pyramid, an edgeedge with one SPr2Tm3 square pyramid, edges with seven SPr2Tm3 trigonal bipyramids, and edges with two equivalent SPrTm3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrTmS3 by Materials Project

TmPrS3 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 61°. There are a spread of Tm–S bond distances ranging from 2.61–2.78 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 61°. 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, face, and corner-sharing TmS7 pentagonal bipyramids. There are a spread of Tm–S bond distances ranging from 2.71–2.97 Å. In the fourth Tm3+ site, Tm3+ is bonded to seven S2- atoms to form a mixture of distorted edge, face, and corner-sharing TmS7 pentagonal bipyramids. There are a spread of Tm–S bond distances ranging from 2.70–2.94 Å. There are four inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pr–S bond distances ranging from 2.89–3.04 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.85–3.34 Å. In the third Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.92–2.99 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.90–3.12 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Tm3+ and three equivalent Pr3+ atoms to form distorted SPr3Tm2 trigonal bipyramids that share corners with six SPr4Tm square pyramids, corners with two equivalent SPr2Tm2 tetrahedra, corners with two equivalent SPr2Tm2 trigonal pyramids, edges with four SPr4Tm square pyramids, edges with four equivalent SPr3Tm2 trigonal bipyramids, and an edgeedge with one SPr2Tm2 trigonal pyramid. In the second S2- site, S2- is bonded to two equivalent Tm3+ and two Pr3+ atoms to form distorted SPr2Tm2 trigonal pyramids that share corners with two equivalent SPr4Tm square pyramids, corners with two equivalent SPr2Tm2 tetrahedra, corners with six SPr3Tm2 trigonal bipyramids, corners with two equivalent SPr2Tm2 trigonal pyramids, edges with two equivalent SPr4Tm square pyramids, and edges with three SPr3Tm2 trigonal bipyramids. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Tm3+ and two Pr3+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Tm3+ and one Pr3+ atom. In the fifth S2- site, S2- is bonded to three equivalent Tm3+ and two equivalent Pr3+ atoms to form distorted SPr2Tm3 trigonal bipyramids that share corners with four equivalent SPr4Tm square pyramids, corners with two equivalent SPr4Tm trigonal bipyramids, corners with two equivalent SPr2Tm2 trigonal pyramids, edges with five SPr2Tm3 trigonal bipyramids, and a faceface with one SPr4Tm square pyramid. In the sixth S2- site, S2- is bonded to one Tm3+ and four Pr3+ atoms to form distorted SPr4Tm square pyramids that share corners with two equivalent SPr2Tm3 square pyramids, a cornercorner with one SPr2Tm2 tetrahedra, corners with six SPr3Tm2 trigonal bipyramids, edges with three SPr4Tm square pyramids, edges with five SPr3Tm2 trigonal bipyramids, and edges with two equivalent SPr2Tm2 trigonal pyramids. In the seventh S2- site, S2- is bonded to two Tm3+ and two equivalent Pr3+ atoms to form distorted SPr2Tm2 tetrahedra that share corners with six SPr4Tm square pyramids, corners with two equivalent SPr2Tm2 tetrahedra, corners with four SPr3Tm2 trigonal bipyramids, corners with two equivalent SPr2Tm2 trigonal pyramids, an edgeedge with one SPr4Tm square pyramid, and an edgeedge with one SPr4Tm trigonal bipyramid. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to four Tm3+ and one Pr3+ atom. In the ninth S2- site, S2- is bonded to one Tm3+ and four Pr3+ atoms to form distorted SPr4Tm trigonal bipyramids that share corners with four SPr4Tm square pyramids, corners with two equivalent SPr2Tm2 tetrahedra, corners with two equivalent SPr4Tm trigonal bipyramids, corners with two equivalent SPr2Tm2 trigonal pyramids, edges with two SPr4Tm square pyramids, an edgeedge with one SPr2Tm2 tetrahedra, edges with two equivalent SPr4Tm trigonal bipyramids, and a faceface with one SPr4Tm trigonal bipyramid. In the tenth S2- site, S2- is bonded to one Tm3+ and four Pr3+ atoms to form distorted SPr4Tm trigonal bipyramids that share corners with four SPr4Tm square pyramids, corners with four SPr2Tm3 trigonal bipyramids, edges with two SPr4Tm square pyramids, edges with three SPr2Tm3 trigonal bipyramids, edges with two equivalent SPr2Tm2 trigonal pyramids, and a faceface with one SPr4Tm trigonal bipyramid. In the eleventh S2- site, S2- is bonded to one Tm3+ and four Pr3+ atoms to form distorted SPr4Tm square pyramids that share corners with two equivalent SPr2Tm2 tetrahedra, corners with eight SPr2Tm3 trigonal bipyramids, corners with two equivalent SPr2Tm2 trigonal pyramids, edges with two equivalent SPr4Tm square pyramids, an edgeedge with one SPr2Tm2 tetrahedra, edges with two SPr4Tm trigonal bipyramids, and a faceface with one SPr2Tm3 trigonal bipyramid. In the twelfth S2- site, S2- is bonded to three equivalent Tm3+ and two equivalent Pr3+ atoms to form distorted SPr2Tm3 square pyramids that share corners with two equivalent SPr4Tm square pyramids, corners with three equivalent SPr2Tm2 tetrahedra, corners with four equivalent SPr3Tm2 trigonal bipyramids, edges with five SPr4Tm square pyramids, and an edgeedge with one SPr3Tm2 trigonal bipyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr4(TmS2)11 by Materials Project

Pr4(TmS2)11 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Tm sites. In the first Tm site, Tm is bonded to seven S 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 39–50°. There are a spread of Tm–S bond distances ranging from 2.67–2.86 Å. In the second Tm site, Tm is bonded to six S atoms to form a mixture of edge and corner-sharing TmS6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Tm–S bond distances ranging from 2.62–2.75 Å. In the third Tm site, Tm is bonded to six S 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 50–63°. There are a spread of Tm–S bond distances ranging from 2.63–2.76 Å. In the fourth Tm site, Tm is bonded to six S 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 50–63°. There are a spread of Tm–S bond distances ranging from 2.64–2.75 Å. In the fifth Tm site, Tm is bonded to six S atoms to form a mixture of edge and corner-sharing TmS6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Tm–S bond distances ranging from 2.63–2.74 Å. In the sixth Tm site, Tm is bonded to six S atoms to form a mixture of edge and corner-sharing TmS6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are four shorter (2.70 Å) and two longer (2.72 Å) Tm–S bond lengths. There are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Pr–S bond distances ranging from 2.92–3.04 Å. In the second Pr site, Pr is bonded in a 7-coordinate geometry to eight S atoms. There are a spread of Pr–S bond distances ranging from 2.91–3.41 Å. There are eleven inequivalent S sites. In the first S site, S is bonded to three Tm and two equivalent Pr atoms to form SPr2Tm3 trigonal bipyramids that share corners with two equivalent SPr2Tm3 square pyramids, corners with two equivalent SPr3Tm2 trigonal bipyramids, corners with two SPrTm3 trigonal pyramids, an edgeedge with one SPr2Tm3 square pyramid, edges with five SPr2Tm3 trigonal bipyramids, and edges with two equivalent STm4 trigonal pyramids. In the second S site, S is bonded in a rectangular see-saw-like geometry to four Tm atoms. In the third S site, S is bonded in a 4-coordinate geometry to three Tm and one Pr atom. In the fourth S site, S is bonded to three Tm and two equivalent Pr atoms to form SPr2Tm3 square pyramids that share corners with six SPr2Tm3 trigonal bipyramids, corners with two equivalent SPrTm3 trigonal pyramids, edges with four SPr2Tm3 square pyramids, edges with two SPr2Tm3 trigonal bipyramids, and an edgeedge with one SPrTm3 trigonal pyramid. In the fifth S site, S is bonded to three Tm and two equivalent Pr atoms to form SPr2Tm3 square pyramids that share corners with two equivalent SPr2Tm3 square pyramids, corners with four SPr3Tm2 trigonal bipyramids, edges with five SPr2Tm3 square pyramids, an edgeedge with one SPr3Tm2 trigonal bipyramid, and edges with two equivalent SPrTm3 trigonal pyramids. In the sixth S site, S is bonded to three Tm and two equivalent Pr atoms to form SPr2Tm3 square pyramids that share corners with four SPr2Tm3 square pyramids, corners with two equivalent SPr3Tm2 trigonal bipyramids, corners with two equivalent SPrTm3 trigonal pyramids, edges with four SPr2Tm3 square pyramids, and edges with three SPr3Tm2 trigonal bipyramids. In the seventh S site, S is bonded to two equivalent Tm and three Pr atoms to form distorted SPr3Tm2 trigonal bipyramids that share corners with six SPr2Tm3 square pyramids, corners with four equivalent STm4 trigonal pyramids, edges with two SPr2Tm3 square pyramids, edges with six SPr2Tm3 trigonal bipyramids, and edges with three SPrTm3 trigonal pyramids. In the eighth S site, S is bonded to three Tm and one Pr atom to form SPrTm3 trigonal pyramids that share corners with four SPr2Tm3 square pyramids, corners with two SPr2Tm3 trigonal bipyramids, corners with five SPrTm3 trigonal pyramids, edges with three SPr2Tm3 square pyramids, and edges with two equivalent SPr3Tm2 trigonal bipyramids. In the ninth S site, S is bonded in a rectangular see-saw-like geometry to four Tm atoms. In the tenth S site, S is bonded to four Tm atoms to form distorted STm4 trigonal pyramids that share corners with five SPr2Tm3 trigonal bipyramids, corners with five SPrTm3 trigonal pyramids, edges with three SPr2Tm3 trigonal bipyramids, and edges with two equivalent STm4 trigonal pyramids. In the eleventh S site, S is bonded to two equivalent Tm and three Pr atoms to form distorted SPr3Tm2 trigonal bipyramids that share corners with four SPr2Tm3 square pyramids, corners with two equivalent SPr2Tm3 trigonal bipyramids, a cornercorner with one SPrTm3 trigonal pyramid, edges with three SPr2Tm3 square pyramids, and edges with five SPr2Tm3 trigonal bipyramids.

36 MATERIALS SCIENCE↗