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DOE OSTI2020

Materials Data on Tm3Ga5Ni by Materials Project

Tm3NiGa5 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Tm is bonded in a 5-coordinate geometry to one Ni and ten Ga atoms. The Tm–Ni bond length is 2.79 Å. There are four shorter (2.94 Å) and six longer (3.20 Å) Tm–Ga bond lengths. Ni is bonded in a 9-coordinate geometry to three equivalent Tm and six equivalent Ga atoms. All Ni–Ga bond lengths are 2.63 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to six equivalent Tm, two equivalent Ni, and four Ga atoms to form a mixture of distorted face, edge, and corner-sharing GaTm6Ga4Ni2 cuboctahedra. There are two shorter (2.68 Å) and two longer (2.78 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six equivalent Tm and three equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm2(Ga3Ru)3 by Materials Project

Tm2(RuGa3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tm is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Tm–Ga bond distances ranging from 3.03–3.17 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Ru–Ga bond distances ranging from 2.55–2.64 Å. In the second Ru site, Ru is bonded in a 8-coordinate geometry to eight Ga atoms. All Ru–Ga bond lengths are 2.60 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Tm, two equivalent Ru, and six Ga atoms. There are four shorter (2.74 Å) and two longer (2.75 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 3-coordinate geometry to three equivalent Tm, three Ru, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.76–2.96 Å. In the third Ga site, Ga is bonded in a 3-coordinate geometry to two equivalent Tm, three Ru, and five Ga atoms. There are one shorter (2.73 Å) and two longer (2.83 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Tm, two equivalent Ru, and six Ga atoms. The Ga–Ga bond length is 2.73 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm3Hg by Materials Project

Tm3Hg is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Tm is bonded to eight equivalent Tm and four equivalent Hg atoms to form distorted TmTm8Hg4 cuboctahedra that share corners with twelve equivalent TmTm8Hg4 cuboctahedra, edges with eight equivalent HgTm12 cuboctahedra, edges with sixteen equivalent TmTm8Hg4 cuboctahedra, faces with four equivalent HgTm12 cuboctahedra, and faces with fourteen equivalent TmTm8Hg4 cuboctahedra. All Tm–Tm bond lengths are 3.35 Å. All Tm–Hg bond lengths are 3.35 Å. Hg is bonded to twelve equivalent Tm atoms to form HgTm12 cuboctahedra that share corners with twelve equivalent HgTm12 cuboctahedra, edges with twenty-four equivalent TmTm8Hg4 cuboctahedra, faces with six equivalent HgTm12 cuboctahedra, and faces with twelve equivalent TmTm8Hg4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmZn5 by Materials Project

TmZn5 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tm is bonded in a 2-coordinate geometry to fourteen Zn atoms. There are a spread of Tm–Zn bond distances ranging from 3.01–3.28 Å. There are five inequivalent Zn sites. In the first Zn site, Zn is bonded in a 6-coordinate geometry to six equivalent Zn atoms. All Zn–Zn bond lengths are 2.59 Å. In the second Zn site, Zn is bonded in a 12-coordinate geometry to three equivalent Tm and nine Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.57–2.85 Å. In the third Zn site, Zn is bonded to four equivalent Tm and eight Zn atoms to form ZnTm4Zn8 cuboctahedra that share corners with fourteen ZnTm4Zn8 cuboctahedra, edges with four equivalent ZnTm3Zn9 cuboctahedra, and faces with fourteen ZnTm4Zn8 cuboctahedra. There are two shorter (2.47 Å) and four longer (2.75 Å) Zn–Zn bond lengths. In the fourth Zn site, Zn is bonded in a 12-coordinate geometry to two equivalent Tm and ten Zn atoms. There are two shorter (2.65 Å) and four longer (2.73 Å) Zn–Zn bond lengths. In the fifth Zn site, Zn is bonded to three equivalent Tm and nine Zn atoms to form distorted ZnTm3Zn9 cuboctahedra that share corners with thirteen ZnTm4Zn8 cuboctahedra, edges with six ZnTm3Zn9 cuboctahedra, and faces with eleven ZnTm4Zn8 cuboctahedra. There are one shorter (2.85 Å) and two longer (2.95 Å) Zn–Zn bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm2(Al3Rh)3 by Materials Project

Tm2(RhAl3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tm is bonded in a 11-coordinate geometry to eleven Al atoms. There are a spread of Tm–Al bond distances ranging from 3.04–3.12 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to eight Al atoms. There are a spread of Rh–Al bond distances ranging from 2.55–2.62 Å. In the second Rh site, Rh is bonded in a 8-coordinate geometry to eight Al atoms. There are a spread of Rh–Al bond distances ranging from 2.54–2.61 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to two equivalent Tm and two equivalent Rh atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Tm and three Rh atoms. In the third Al site, Al is bonded in a 3-coordinate geometry to two equivalent Tm and three Rh atoms. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Tm and two equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmCoGe2 by Materials Project

TmCoGe2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tm is bonded in a 8-coordinate geometry to four equivalent Co and ten Ge atoms. All Tm–Co bond lengths are 3.16 Å. There are a spread of Tm–Ge bond distances ranging from 3.01–3.20 Å. Co is bonded in a 5-coordinate geometry to four equivalent Tm and five Ge atoms. There are a spread of Co–Ge bond distances ranging from 2.25–2.37 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to six equivalent Tm, one Co, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.53 Å. In the second Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent Tm and four equivalent Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm2Fe17C3 by Materials Project

Tm2Fe17C3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Tm is bonded in a distorted trigonal planar geometry to four Fe and three equivalent C atoms. There are one shorter (3.07 Å) and three longer (3.31 Å) Tm–Fe bond lengths. All Tm–C bond lengths are 2.48 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Tm and ten Fe atoms to form distorted FeTm2Fe10 cuboctahedra that share corners with four equivalent FeTm2Fe10 cuboctahedra, corners with two equivalent CTm2Fe4 octahedra, faces with four equivalent FeTm2Fe10 cuboctahedra, and faces with four equivalent CTm2Fe4 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Fe–Fe bond distances ranging from 2.44–2.63 Å. In the second Fe site, Fe is bonded in a single-bond geometry to four Fe and one C atom. Both Fe–Fe bond lengths are 2.72 Å. The Fe–C bond length is 1.86 Å. In the third Fe site, Fe is bonded in a single-bond geometry to three Fe and one C atom. The Fe–Fe bond length is 2.65 Å. The Fe–C bond length is 1.91 Å. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Tm and thirteen Fe atoms. The Fe–Fe bond length is 2.40 Å. C is bonded to two equivalent Tm and four Fe atoms to form CTm2Fe4 octahedra that share corners with two equivalent FeTm2Fe10 cuboctahedra, corners with four equivalent CTm2Fe4 octahedra, and faces with four equivalent FeTm2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm2(Ga3Co)3 by Materials Project

Tm2(CoGa3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tm is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Tm–Ga bond distances ranging from 2.96–3.03 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to eight Ga atoms. There are a spread of Co–Ga bond distances ranging from 2.51–2.55 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to eight Ga atoms. There are a spread of Co–Ga bond distances ranging from 2.49–2.56 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Tm, three Co, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.72–2.81 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Tm, three Co, and five Ga atoms. There are one shorter (2.67 Å) and two longer (2.79 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Tm, two equivalent Co, and six Ga atoms. Both Ga–Ga bond lengths are 2.74 Å. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Tm, two equivalent Co, and six Ga atoms. The Ga–Ga bond length is 2.74 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmBeCu4 by Materials Project

BeTmCu4 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Be is bonded to three equivalent Tm and nine Cu atoms to form a mixture of distorted corner and edge-sharing BeTm3Cu9 cuboctahedra. All Be–Tm bond lengths are 2.92 Å. There are a spread of Be–Cu bond distances ranging from 2.36–2.89 Å. Tm is bonded in a 10-coordinate geometry to three equivalent Be and thirteen Cu atoms. There are a spread of Tm–Cu bond distances ranging from 2.84–3.02 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 4-coordinate geometry to three equivalent Be, four equivalent Tm, and nine equivalent Cu atoms. There are three shorter (2.76 Å) and six longer (2.90 Å) Cu–Cu bond lengths. In the second Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Be, three equivalent Tm, and seven Cu atoms. There are two shorter (2.46 Å) and two longer (2.51 Å) Cu–Cu bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmCO4 by Materials Project

TmCO4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Tm is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Tm–O bond distances ranging from 2.17–2.85 Å. C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.27–1.32 Å. There are four inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two equivalent Tm atoms. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent Tm and one C atom. In the third O site, O is bonded in a distorted single-bond geometry to three equivalent Tm and one C atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two equivalent Tm and one C atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmZnSn2 by Materials Project

TmZnSn2 is Parent of FeAs superconductors-derived structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Tm is bonded to four equivalent Zn and eight Sn atoms to form a mixture of edge, face, and corner-sharing TmZn4Sn8 cuboctahedra. All Tm–Zn bond lengths are 3.28 Å. There are four shorter (3.13 Å) and four longer (3.27 Å) Tm–Sn bond lengths. Zn is bonded in a 12-coordinate geometry to four equivalent Tm, four equivalent Zn, and four equivalent Sn atoms. All Zn–Zn bond lengths are 3.07 Å. All Zn–Sn bond lengths are 2.85 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to four equivalent Tm and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.07 Å. In the second Sn site, Sn is bonded in a 8-coordinate geometry to four equivalent Tm and four equivalent Zn atoms.

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 Tm9B5S21 by Materials Project

Tm9B5S21 crystallizes in the trigonal R3 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 four TmS7 pentagonal bipyramids, corners with two BS4 tetrahedra, an edgeedge with one TmS7 pentagonal bipyramid, and an edgeedge with one BS4 tetrahedra. There are a spread of Tm–S bond distances ranging from 2.59–2.89 Å. In the second Tm3+ site, Tm3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Tm–S bond distances ranging from 2.60–3.07 Å. In the third Tm3+ site, Tm3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Tm–S bond distances ranging from 2.67–2.95 Å. In the fourth Tm3+ site, Tm3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Tm–S bond distances ranging from 2.61–3.12 Å. In the fifth Tm3+ site, Tm3+ is bonded to seven S2- atoms to form distorted TmS7 pentagonal bipyramids that share corners with three TmS7 pentagonal bipyramids, corners with two BS4 tetrahedra, edges with two TmS7 pentagonal bipyramids, and an edgeedge with one BS4 tetrahedra. There are a spread of Tm–S bond distances ranging from 2.67–2.93 Å. In the sixth Tm3+ site, Tm3+ is bonded to seven S2- atoms to form distorted TmS7 pentagonal bipyramids that share corners with three TmS7 pentagonal bipyramids, corners with two BS4 tetrahedra, an edgeedge with one TmS7 pentagonal bipyramid, and an edgeedge with one BS4 tetrahedra. There are a spread of Tm–S bond distances ranging from 2.59–2.87 Å. There are six inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four S2- atoms to form BS4 tetrahedra that share corners with three TmS7 pentagonal bipyramids and edges with two TmS7 pentagonal bipyramids. There are a spread of B–S bond distances ranging from 1.94–1.97 Å. In the second B3+ site, B3+ is bonded to four S2- atoms to form BS4 tetrahedra that share corners with three TmS7 pentagonal bipyramids and an edgeedge with one TmS7 pentagonal bipyramid. There are a spread of B–S bond distances ranging from 1.94–1.97 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All B–S bond lengths are 1.83 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All B–S bond lengths are 1.83 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All B–S bond lengths are 1.83 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All B–S bond lengths are 1.83 Å. There are fourteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three Tm3+ and one B3+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Tm3+ and one B3+ atom. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Tm3+ and one B3+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three Tm3+ and one B3+ atom. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Tm3+ and one B3+ atom. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Tm3+ and one B3+ atom. In the seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Tm3+ and one B3+ atom. In the eighth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Tm3+ and one B3+ atom. In the ninth S2- site, S2- is bonded in a distorted T-shaped geometry to three Tm3+ atoms. In the tenth S2- site, S2- is bonded in a 1-coordinate geometry to three Tm3+ and one B3+ atom. In the eleventh S2- site, S2- is bonded in a 1-coordinate geometry to three Tm3+ and one B3+ atom. In the twelfth S2- site, S2- is bonded in a distorted T-shaped geometry to three Tm3+ atoms. In the thirteenth S2- site, S2- is bonded in a 4-coordinate geometry to three Tm3+ and one B3+ atom. In the fourteenth S2- site, S2- is bonded in a 1-coordinate geometry to three Tm3+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyTm3 by Materials Project

Tm3Dy is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tm is bonded to eight equivalent Tm and four equivalent Dy atoms to form TmDy4Tm8 cuboctahedra that share corners with four equivalent DyTm12 cuboctahedra, corners with fourteen equivalent TmDy4Tm8 cuboctahedra, edges with six equivalent DyTm12 cuboctahedra, edges with twelve equivalent TmDy4Tm8 cuboctahedra, faces with four equivalent DyTm12 cuboctahedra, and faces with sixteen equivalent TmDy4Tm8 cuboctahedra. There are a spread of Tm–Tm bond distances ranging from 3.46–3.57 Å. There are two shorter (3.47 Å) and two longer (3.56 Å) Tm–Dy bond lengths. Dy is bonded to twelve equivalent Tm atoms to form DyTm12 cuboctahedra that share corners with six equivalent DyTm12 cuboctahedra, corners with twelve equivalent TmDy4Tm8 cuboctahedra, edges with eighteen equivalent TmDy4Tm8 cuboctahedra, faces with eight equivalent DyTm12 cuboctahedra, and faces with twelve equivalent TmDy4Tm8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd4(TmS2)11 by Materials Project

Nd4(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 39–50°. There are a spread of Tm–S bond distances ranging from 2.67–2.86 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 48–59°. There are a spread of Tm–S bond distances ranging from 2.62–2.75 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 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 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 50–63°. There are a spread of Tm–S bond distances ranging from 2.64–2.74 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 48–59°. There are a spread of Tm–S bond distances ranging from 2.63–2.74 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 (2.70 Å) and two longer (2.72 Å) Tm–S bond lengths. There are two inequivalent Nd+2.75+ sites. In the first Nd+2.75+ site, Nd+2.75+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.90–3.03 Å. In the second Nd+2.75+ site, Nd+2.75+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.89–3.41 Å. There are eleven inequivalent S2- sites. In the first S2- site, S2- is bonded to three Tm3+ and two equivalent Nd+2.75+ atoms to form distorted SNd2Tm3 trigonal bipyramids that share corners with two equivalent SNd2Tm3 square pyramids, corners with two equivalent SNd3Tm2 trigonal bipyramids, corners with two SNdTm3 trigonal pyramids, an edgeedge with one SNd2Tm3 square pyramid, edges with five SNd2Tm3 trigonal bipyramids, and edges with two equivalent STm4 trigonal pyramids. 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 4-coordinate geometry to three Tm3+ and one Nd+2.75+ atom. In the fourth S2- site, S2- is bonded to three Tm3+ and two equivalent Nd+2.75+ atoms to form distorted SNd2Tm3 square pyramids that share corners with six SNd2Tm3 trigonal bipyramids, corners with two equivalent SNdTm3 trigonal pyramids, edges with four SNd2Tm3 square pyramids, edges with two SNd2Tm3 trigonal bipyramids, and an edgeedge with one SNdTm3 trigonal pyramid. In the fifth S2- site, S2- is bonded to three Tm3+ and two equivalent Nd+2.75+ atoms to form distorted SNd2Tm3 square pyramids that share corners with two equivalent SNd2Tm3 square pyramids, corners with four SNd3Tm2 trigonal bipyramids, edges with five SNd2Tm3 square pyramids, an edgeedge with one SNd3Tm2 trigonal bipyramid, and edges with two equivalent SNdTm3 trigonal pyramids. In the sixth S2- site, S2- is bonded to three Tm3+ and two equivalent Nd+2.75+ atoms to form distorted SNd2Tm3 square pyramids that share corners with four SNd2Tm3 square pyramids, corners with two equivalent SNd3Tm2 trigonal bipyramids, corners with two equivalent SNdTm3 trigonal pyramids, edges with four SNd2Tm3 square pyramids, and edges with three SNd3Tm2 trigonal bipyramids. In the seventh S2- site, S2- is bonded to two equivalent Tm3+ and three Nd+2.75+ atoms to form distorted SNd3Tm2 trigonal bipyramids that share corners with six SNd2Tm3 square pyramids, corners with four equivalent STm4 trigonal pyramids, edges with two SNd2Tm3 square pyramids, edges with six SNd2Tm3 trigonal bipyramids, and edges with three SNdTm3 trigonal pyramids. In the eighth S2- site, S2- is bonded to three Tm3+ and one Nd+2.75+ atom to form distorted SNdTm3 trigonal pyramids that share corners with four SNd2Tm3 square pyramids, corners with two SNd2Tm3 trigonal bipyramids, corners with five SNdTm3 trigonal pyramids, edges with three SNd2Tm3 square pyramids, and edges with two equivalent SNd3Tm2 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 to four Tm3+ atoms to form distorted STm4 trigonal pyramids that share corners with five SNd2Tm3 trigonal bipyramids, corners with five SNdTm3 trigonal pyramids, edges with three SNd2Tm3 trigonal bipyramids, and edges with two equivalent STm4 trigonal pyramids. In the eleventh S2- site, S2- is bonded to two equivalent Tm3+ and three Nd+2.75+ atoms to form distorted SNd3Tm2 trigonal bipyramids that share corners with four SNd2Tm3 square pyramids, corners with two equivalent SNd2Tm3 trigonal bipyramids, a cornercorner with one SNdTm3 trigonal pyramid, edges with three SNd2Tm3 square pyramids, and edges with five SNd2Tm3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PmTm by Materials Project

TmPm crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Tm is bonded to six equivalent Tm and six equivalent Pm atoms to form TmPm6Tm6 cuboctahedra that share corners with eighteen equivalent TmPm6Tm6 cuboctahedra, edges with six equivalent TmPm6Tm6 cuboctahedra, edges with twelve equivalent PmPm6Tm6 cuboctahedra, faces with eight equivalent TmPm6Tm6 cuboctahedra, and faces with twelve equivalent PmPm6Tm6 cuboctahedra. All Tm–Tm bond lengths are 3.61 Å. All Tm–Pm bond lengths are 3.57 Å. Pm is bonded to six equivalent Tm and six equivalent Pm atoms to form PmPm6Tm6 cuboctahedra that share corners with eighteen equivalent PmPm6Tm6 cuboctahedra, edges with six equivalent PmPm6Tm6 cuboctahedra, edges with twelve equivalent TmPm6Tm6 cuboctahedra, faces with eight equivalent PmPm6Tm6 cuboctahedra, and faces with twelve equivalent TmPm6Tm6 cuboctahedra. All Pm–Pm bond lengths are 3.61 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmAlCo4 by Materials Project

TmCo4Al crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Tm is bonded in a 6-coordinate geometry to fifteen Co and three equivalent Al atoms. There are three shorter (2.90 Å) and twelve longer (3.18 Å) Tm–Co bond lengths. All Tm–Al bond lengths are 2.90 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to three equivalent Tm, six equivalent Co, and three equivalent Al atoms to form CoTm3Al3Co6 cuboctahedra that share corners with nine equivalent AlTm3Co9 cuboctahedra, corners with twelve equivalent CoTm4Al2Co6 cuboctahedra, edges with six equivalent CoTm3Al3Co6 cuboctahedra, faces with three equivalent AlTm3Co9 cuboctahedra, and faces with twenty CoTm3Al3Co6 cuboctahedra. All Co–Co bond lengths are 2.41 Å. All Co–Al bond lengths are 2.90 Å. In the second Co site, Co is bonded to four equivalent Tm, six Co, and two equivalent Al atoms to form distorted CoTm4Al2Co6 cuboctahedra that share corners with four equivalent AlTm3Co9 cuboctahedra, corners with twenty CoTm3Al3Co6 cuboctahedra, edges with ten equivalent CoTm4Al2Co6 cuboctahedra, faces with six equivalent AlTm3Co9 cuboctahedra, and faces with sixteen CoTm3Al3Co6 cuboctahedra. There are two shorter (2.46 Å) and two longer (2.55 Å) Co–Co bond lengths. Both Co–Al bond lengths are 2.44 Å. Al is bonded to three equivalent Tm and nine Co atoms to form distorted AlTm3Co9 cuboctahedra that share corners with twenty-one CoTm3Al3Co6 cuboctahedra, edges with six equivalent AlTm3Co9 cuboctahedra, faces with two equivalent AlTm3Co9 cuboctahedra, and faces with twenty-one CoTm3Al3Co6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmNiGe2 by Materials Project

TmNiGe2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tm is bonded in a 12-coordinate geometry to four equivalent Ni and ten Ge atoms. All Tm–Ni bond lengths are 3.12 Å. There are a spread of Tm–Ge bond distances ranging from 3.07–3.19 Å. Ni is bonded in a 9-coordinate geometry to four equivalent Tm and five Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.28–2.39 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to six equivalent Tm, one Ni, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.48 Å. In the second Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent Tm and four equivalent Ni atoms.

36 MATERIALS SCIENCE↗