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DOE OSTI2020

Materials Data on CeTmS3 by Materials Project

CeTmS3 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 seven S2- atoms to form a mixture of distorted corner, edge, and face-sharing TmS7 pentagonal bipyramids. There are a spread of Tm–S bond distances ranging from 2.71–2.94 Å. In the second Tm3+ site, Tm3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing TmS6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Tm–S bond distances ranging from 2.61–2.75 Å. In the third Tm3+ site, Tm3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing TmS6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Tm–S bond distances ranging from 2.64–2.76 Å. In the fourth Tm3+ site, Tm3+ is bonded to seven S2- atoms to form a mixture of distorted corner, edge, and face-sharing TmS7 pentagonal bipyramids. There are a spread of Tm–S bond distances ranging from 2.70–2.95 Å. There are four inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.86–3.10 Å. In the second Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.88–2.95 Å. In the third Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.82–3.30 Å. In the fourth Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.87–3.48 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded to one Tm3+ and four Ce3+ atoms to form distorted SCe4Tm trigonal bipyramids that share corners with four SCe4Tm square pyramids, corners with six SCe4Tm trigonal bipyramids, edges with two SCe4Tm square pyramids, edges with three SCe4Tm trigonal bipyramids, edges with two equivalent SCe2Tm2 trigonal pyramids, and a faceface with one SCe4Tm trigonal bipyramid. In the second S2- site, S2- is bonded to two Tm3+ and two equivalent Ce3+ atoms to form SCe2Tm2 tetrahedra that share corners with six SCe4Tm square pyramids, corners with two equivalent SCe2Tm2 tetrahedra, corners with six SCe3Tm2 trigonal bipyramids, corners with two equivalent SCe2Tm2 trigonal pyramids, an edgeedge with one SCe4Tm square pyramid, and an edgeedge with one SCe4Tm trigonal bipyramid. In the third S2- site, S2- is bonded to one Tm3+ and four Ce3+ atoms to form distorted SCe4Tm square pyramids that share corners with two equivalent SCe2Tm3 square pyramids, a cornercorner with one SCe2Tm2 tetrahedra, corners with six SCe4Tm trigonal bipyramids, edges with three SCe4Tm square pyramids, edges with five SCe4Tm trigonal bipyramids, and edges with two equivalent SCe2Tm2 trigonal pyramids. In the fourth S2- site, S2- is bonded to two equivalent Tm3+ and two Ce3+ atoms to form distorted SCe2Tm2 trigonal pyramids that share corners with two equivalent SCe4Tm square pyramids, corners with two equivalent SCe2Tm2 tetrahedra, corners with six SCe3Tm2 trigonal bipyramids, corners with two equivalent SCe2Tm2 trigonal pyramids, edges with two equivalent SCe4Tm square pyramids, and edges with three SCe4Tm trigonal bipyramids. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Tm3+ and three Ce3+ atoms. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to four Tm3+ and one Ce3+ atom. In the seventh S2- site, S2- is bonded to one Tm3+ and four Ce3+ atoms to form distorted SCe4Tm square pyramids that share corners with two equivalent SCe2Tm2 tetrahedra, corners with eight SCe4Tm trigonal bipyramids, corners with two equivalent SCe2Tm2 trigonal pyramids, edges with two equivalent SCe4Tm square pyramids, an edgeedge with one SCe2Tm2 tetrahedra, edges with four SCe4Tm trigonal bipyramids, and a faceface with one SCe2Tm3 trigonal bipyramid. In the eighth S2- site, S2- is bonded to two equivalent Tm3+ and three equivalent Ce3+ atoms to form distorted SCe3Tm2 trigonal bipyramids that share corners with six SCe4Tm square pyramids, corners with two equivalent SCe2Tm2 tetrahedra, corners with two equivalent SCe2Tm2 trigonal pyramids, edges with four SCe4Tm square pyramids, edges with four equivalent SCe3Tm2 trigonal bipyramids, and an edgeedge with one SCe2Tm2 trigonal pyramid. In the ninth S2- site, S2- is bonded to one Tm3+ and four Ce3+ atoms to form distorted SCe4Tm trigonal bipyramids that share corners with four SCe4Tm square pyramids, corners with two equivalent SCe2Tm2 tetrahedra, corners with two equivalent SCe4Tm trigonal bipyramids, corners with two equivalent SCe2Tm2 trigonal pyramids, edges with two SCe4Tm square pyramids, an edgeedge with one SCe2Tm2 tetrahedra, edges with four SCe4Tm trigonal bipyramids, and a faceface with one SCe4Tm trigonal bipyramid. In the tenth S2- site, S2- is bonded to four Tm3+ and one Ce3+ atom to form distorted SCeTm4 trigonal bipyramids that share corners with two equivalent SCe2Tm2 tetrahedra, corners with six SCe4Tm trigonal bipyramids, edges with two equivalent SCe4Tm square pyramids, and edges with five SCe4Tm trigonal bipyramids. In the eleventh S2- site, S2- is bonded to three equivalent Tm3+ and two equivalent Ce3+ atoms to form distorted SCe2Tm3 square pyramids that share corners with two equivalent SCe4Tm square pyramids, corners with three equivalent SCe2Tm2 tetrahedra, corners with four equivalent SCe3Tm2 trigonal bipyramids, edges with five SCe2Tm3 square pyramids, and an edgeedge with one SCe3Tm2 trigonal bipyramid. In the twelfth S2- site, S2- is bonded to three equivalent Tm3+ and two equivalent Ce3+ atoms to form distorted SCe2Tm3 trigonal bipyramids that share corners with four equivalent SCe4Tm square pyramids, corners with six SCe4Tm trigonal bipyramids, corners with two equivalent SCe2Tm2 trigonal pyramids, edges with six SCe2Tm3 trigonal bipyramids, and a faceface with one SCe4Tm square pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeTmS3 by Materials Project

CeTmS3 crystallizes in the orthorhombic Pnma 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 two equivalent TmS6 octahedra and edges with four equivalent TmS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 49°. There are a spread of Tm–S bond distances ranging from 2.71–2.80 Å. In the second Tm3+ site, Tm3+ is bonded to six S2- atoms to form TmS6 octahedra that share a cornercorner with one TmS6 octahedra, corners with two equivalent TmS7 pentagonal bipyramids, and edges with two equivalent TmS6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Tm–S bond distances ranging from 2.63–2.77 Å. In the third 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 64°. There are a spread of Tm–S bond distances ranging from 2.61–2.75 Å. There are three inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.83–3.01 Å. In the second Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ce–S bond distances ranging from 2.86–3.00 Å. In the third Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.82–3.06 Å. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Tm3+ and two Ce3+ atoms to form distorted SCe2Tm2 trigonal pyramids that share corners with four SCe4Tm square pyramids, corners with two equivalent SCe2Tm2 tetrahedra, corners with five SCe2Tm3 trigonal bipyramids, corners with three SCe2Tm2 trigonal pyramids, and edges with three equivalent SCe2Tm3 square pyramids. In the second S2- site, S2- is bonded to three equivalent Tm3+ and two equivalent Ce3+ atoms to form distorted SCe2Tm3 trigonal bipyramids that share corners with two equivalent SCe4Tm square pyramids, corners with four equivalent SCe3Tm2 trigonal bipyramids, corners with three SCe2Tm2 trigonal pyramids, an edgeedge with one SCe4Tm square pyramid, edges with five SCe2Tm3 trigonal bipyramids, and edges with two equivalent SCeTm3 trigonal pyramids. In the third S2- site, S2- is bonded to one Tm3+ and four Ce3+ atoms to form distorted SCe4Tm square pyramids that share corners with three equivalent SCe2Tm2 tetrahedra, corners with four SCe2Tm3 trigonal bipyramids, corners with two equivalent SCe2Tm2 trigonal pyramids, edges with two equivalent SCe4Tm square pyramids, an edgeedge with one SCe2Tm2 tetrahedra, edges with four SCe2Tm3 trigonal bipyramids, and edges with two equivalent SCeTm3 trigonal pyramids. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to one Tm3+ and four Ce3+ atoms. In the fifth S2- site, S2- is bonded to two Tm3+ and two equivalent Ce3+ atoms to form SCe2Tm2 tetrahedra that share corners with six SCe4Tm square pyramids, corners with two equivalent SCe2Tm2 tetrahedra, corners with six SCe3Tm2 trigonal bipyramids, corners with four SCe2Tm2 trigonal pyramids, an edgeedge with one SCe4Tm square pyramid, and an edgeedge with one SCe3Tm2 trigonal bipyramid. In the sixth S2- site, S2- is bonded to two equivalent Tm3+ and three Ce3+ atoms to form distorted SCe3Tm2 trigonal bipyramids that share corners with two equivalent SCe2Tm3 square pyramids, corners with four equivalent SCe2Tm2 tetrahedra, corners with four SCe2Tm2 trigonal pyramids, edges with three SCe4Tm square pyramids, edges with four SCe3Tm2 trigonal bipyramids, and an edgeedge with one SCeTm3 trigonal pyramid. In the seventh S2- site, S2- is bonded to three Tm3+ and one Ce3+ atom to form distorted SCeTm3 trigonal pyramids that share corners with two equivalent SCe2Tm2 tetrahedra, corners with five SCe2Tm3 trigonal bipyramids, corners with three SCe2Tm2 trigonal pyramids, edges with two equivalent SCe4Tm square pyramids, and edges with three SCe3Tm2 trigonal bipyramids. In the eighth S2- site, S2- is bonded to three equivalent Tm3+ and two equivalent Ce3+ atoms to form distorted SCe2Tm3 square pyramids that share corners with three equivalent SCe2Tm2 tetrahedra, corners with four SCe3Tm2 trigonal bipyramids, corners with two equivalent SCe2Tm2 trigonal pyramids, edges with four equivalent SCe2Tm3 square pyramids, an edgeedge with one SCe3Tm2 trigonal bipyramid, and edges with three equivalent SCe2Tm2 trigonal pyramids. In the ninth S2- site, S2- is bonded to two equivalent Tm3+ and three Ce3+ atoms to form distorted SCe3Tm2 trigonal bipyramids that share corners with four SCe4Tm square pyramids, corners with two equivalent SCe2Tm2 tetrahedra, corners with four equivalent SCe2Tm3 trigonal bipyramids, corners with three SCe2Tm2 trigonal pyramids, an edgeedge with one SCe4Tm square pyramid, an edgeedge with one SCe2Tm2 tetrahedra, and edges with five SCe2Tm3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce(TmS2)3 by Materials Project

Ce(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 39–50°. 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 54–62°. There are a spread of Tm–S bond distances ranging from 2.65–2.75 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 54–62°. There are a spread of Tm–S bond distances ranging from 2.64–2.77 Å. Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.90–3.04 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 Ce3+ atom to form distorted SCeTm3 trigonal pyramids that share corners with two equivalent SCe2Tm3 square pyramids, corners with four SCe2Tm3 trigonal bipyramids, corners with two equivalent SCeTm3 trigonal pyramids, edges with three equivalent SCe2Tm3 square pyramids, and edges with two equivalent SCe3Tm2 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 Ce3+ atoms to form distorted SCe2Tm3 square pyramids that share corners with six SCe2Tm3 trigonal bipyramids, corners with two equivalent SCeTm3 trigonal pyramids, edges with four equivalent SCe2Tm3 square pyramids, edges with two SCe2Tm3 trigonal bipyramids, and edges with three equivalent SCeTm3 trigonal pyramids. In the fifth S2- site, S2- is bonded to three Tm3+ and two equivalent Ce3+ atoms to form distorted SCe2Tm3 trigonal bipyramids that share corners with two equivalent SCe2Tm3 square pyramids, corners with two equivalent SCe3Tm2 trigonal bipyramids, corners with three equivalent SCeTm3 trigonal pyramids, an edgeedge with one SCe2Tm3 square pyramid, and edges with five SCe2Tm3 trigonal bipyramids. In the sixth S2- site, S2- is bonded to two equivalent Tm3+ and three equivalent Ce3+ atoms to form distorted SCe3Tm2 trigonal bipyramids that share corners with four equivalent SCe2Tm3 square pyramids, corners with two equivalent SCe2Tm3 trigonal bipyramids, a cornercorner with one SCeTm3 trigonal pyramid, an edgeedge with one SCe2Tm3 square pyramid, edges with seven SCe2Tm3 trigonal bipyramids, and edges with two equivalent SCeTm3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce4(TmS2)11 by Materials Project

Ce4(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 2.68–2.87 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 49–59°. There are a spread of Tm–S bond distances ranging from 2.63–2.76 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 52–62°. There are a spread of Tm–S bond distances ranging from 2.64–2.77 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 52–62°. There are a spread of Tm–S bond distances ranging from 2.65–2.75 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 49–59°. There are a spread of Tm–S bond distances ranging from 2.64–2.76 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°. All Tm–S bond lengths are 2.72 Å. There are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Ce–S bond distances ranging from 2.90–3.03 Å. In the second Ce site, Ce is bonded in a 7-coordinate geometry to eight S atoms. There are a spread of Ce–S bond distances ranging from 2.88–3.45 Å. There are eleven inequivalent S sites. In the first S site, S is bonded to three Tm and two equivalent Ce atoms to form SCe2Tm3 trigonal bipyramids that share corners with two equivalent SCe2Tm3 square pyramids, corners with two equivalent SCe3Tm2 trigonal bipyramids, corners with two SCeTm3 trigonal pyramids, an edgeedge with one SCe2Tm3 square pyramid, edges with five SCe2Tm3 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 Ce atom. In the fourth S site, S is bonded to three Tm and two equivalent Ce atoms to form SCe2Tm3 square pyramids that share corners with six SCe2Tm3 trigonal bipyramids, corners with two equivalent SCeTm3 trigonal pyramids, edges with four SCe2Tm3 square pyramids, edges with two SCe2Tm3 trigonal bipyramids, and an edgeedge with one SCeTm3 trigonal pyramid. In the fifth S site, S is bonded to three Tm and two equivalent Ce atoms to form SCe2Tm3 square pyramids that share corners with two equivalent SCe2Tm3 square pyramids, corners with four SCe3Tm2 trigonal bipyramids, edges with five SCe2Tm3 square pyramids, an edgeedge with one SCe3Tm2 trigonal bipyramid, and edges with two equivalent SCeTm3 trigonal pyramids. In the sixth S site, S is bonded to three Tm and two equivalent Ce atoms to form SCe2Tm3 square pyramids that share corners with four SCe2Tm3 square pyramids, corners with two equivalent SCe3Tm2 trigonal bipyramids, corners with two equivalent SCeTm3 trigonal pyramids, edges with four SCe2Tm3 square pyramids, and edges with three SCe3Tm2 trigonal bipyramids. In the seventh S site, S is bonded to two equivalent Tm and three Ce atoms to form distorted SCe3Tm2 trigonal bipyramids that share corners with six SCe2Tm3 square pyramids, corners with four equivalent STm4 trigonal pyramids, edges with two SCe2Tm3 square pyramids, edges with six SCe2Tm3 trigonal bipyramids, and edges with three SCeTm3 trigonal pyramids. In the eighth S site, S is bonded to three Tm and one Ce atom to form distorted SCeTm3 trigonal pyramids that share corners with four SCe2Tm3 square pyramids, corners with two SCe2Tm3 trigonal bipyramids, corners with five SCeTm3 trigonal pyramids, edges with three SCe2Tm3 square pyramids, and edges with two equivalent SCe3Tm2 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 SCe2Tm3 trigonal bipyramids, corners with five SCeTm3 trigonal pyramids, edges with three SCe2Tm3 trigonal bipyramids, and edges with two equivalent STm4 trigonal pyramids. In the eleventh S site, S is bonded to two equivalent Tm and three Ce atoms to form distorted SCe3Tm2 trigonal bipyramids that share corners with four SCe2Tm3 square pyramids, corners with two equivalent SCe2Tm3 trigonal bipyramids, a cornercorner with one SCeTm3 trigonal pyramid, edges with three SCe2Tm3 square pyramids, and edges with five SCe2Tm3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeTm4S7 by Materials Project

Tm4CeS7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four 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 four TmS6 octahedra, corners with four equivalent CeS6 octahedra, an edgeedge with one CeS6 octahedra, edges with three equivalent TmS6 octahedra, edges with two equivalent TmS7 pentagonal bipyramids, and faces with two equivalent TmS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 22–64°. There are a spread of Tm–S bond distances ranging from 2.71–2.93 Å. In the second Tm site, Tm is bonded to seven S atoms to form distorted TmS7 pentagonal bipyramids that share corners with two equivalent CeS6 octahedra, corners with six TmS6 octahedra, edges with four TmS6 octahedra, edges with two equivalent TmS7 pentagonal bipyramids, and faces with two equivalent TmS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 22–69°. There are a spread of Tm–S bond distances ranging from 2.73–2.93 Å. In the third Tm site, Tm is bonded to six S atoms to form TmS6 octahedra that share a cornercorner with one TmS6 octahedra, corners with two equivalent CeS6 octahedra, corners with six TmS7 pentagonal bipyramids, edges with two equivalent TmS6 octahedra, edges with three equivalent CeS6 octahedra, and an edgeedge with one TmS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 2–58°. There are a spread of Tm–S bond distances ranging from 2.64–2.83 Å. In the fourth Tm site, Tm is bonded to six S atoms to form TmS6 octahedra that share a cornercorner with one TmS6 octahedra, a cornercorner with one CeS6 octahedra, corners with four TmS7 pentagonal bipyramids, edges with two equivalent TmS6 octahedra, and edges with six TmS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 57–58°. There are a spread of Tm–S bond distances ranging from 2.65–2.75 Å. Ce is bonded to six S atoms to form CeS6 octahedra that share corners with three TmS6 octahedra, corners with six TmS7 pentagonal bipyramids, edges with two equivalent CeS6 octahedra, edges with three equivalent TmS6 octahedra, and an edgeedge with one TmS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 2–57°. There are a spread of Ce–S bond distances ranging from 2.76–2.91 Å. There are seven inequivalent S sites. In the first S site, S is bonded to four Tm and one Ce atom to form SCeTm4 trigonal bipyramids that share corners with five SCeTm3 tetrahedra, corners with four STm5 trigonal bipyramids, an edgeedge with one STm4 tetrahedra, and edges with five SCeTm4 trigonal bipyramids. In the second S site, S is bonded to three Tm and two equivalent Ce atoms to form SCe2Tm3 trigonal bipyramids that share corners with five SCeTm3 tetrahedra, corners with four STm5 trigonal bipyramids, an edgeedge with one SCeTm3 tetrahedra, and edges with five SCeTm4 trigonal bipyramids. In the third S site, S is bonded to three Tm and one Ce atom to form SCeTm3 tetrahedra that share corners with three SCeTm3 tetrahedra, corners with nine SCeTm4 trigonal bipyramids, and edges with four STm5 trigonal bipyramids. In the fourth S site, S is bonded to four Tm atoms to form distorted STm4 tetrahedra that share corners with three SCeTm3 tetrahedra, corners with nine SCeTm4 trigonal bipyramids, and edges with four STm5 trigonal bipyramids. In the fifth S site, S is bonded in a rectangular see-saw-like geometry to two equivalent Tm and two equivalent Ce atoms. In the sixth S site, S is bonded to five Tm atoms to form distorted STm5 trigonal bipyramids that share corners with four equivalent SCeTm3 tetrahedra, corners with six STm5 trigonal bipyramids, edges with three SCeTm3 tetrahedra, and edges with six SCe2Tm3 trigonal bipyramids. In the seventh S site, S is bonded to five Tm atoms to form distorted STm5 trigonal bipyramids that share corners with four equivalent STm4 tetrahedra, corners with six SCeTm4 trigonal bipyramids, edges with three SCeTm3 tetrahedra, and edges with six SCeTm4 trigonal bipyramids.

36 MATERIALS SCIENCE↗