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DOE OSTI2020

Materials Data on Tm2Fe17C3 by Materials Project

Tm2Fe17C3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Tm sites. In the first Tm site, Tm is bonded in a distorted trigonal planar geometry to eight Fe and three equivalent C atoms. There are two shorter (2.97 Å) and six longer (3.24 Å) Tm–Fe bond lengths. All Tm–C bond lengths are 2.50 Å. In the second Tm site, Tm is bonded in a distorted trigonal planar geometry to eight Fe and three equivalent C atoms. There are two shorter (2.97 Å) and six longer (3.24 Å) Tm–Fe bond lengths. All Tm–C bond lengths are 2.50 Å. In the third Tm site, Tm is bonded in a trigonal planar geometry to three equivalent C atoms. All Tm–C bond lengths are 2.46 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two Tm and ten Fe atoms to form FeTm2Fe10 cuboctahedra that share corners with four equivalent FeTm2Fe10 cuboctahedra, corners with two equivalent CTm2Fe4 octahedra, faces with six equivalent FeTm2Fe10 cuboctahedra, and faces with four equivalent CTm2Fe4 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Fe–Fe bond distances ranging from 2.47–2.64 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 2.73 Å. The Fe–C bond length is 1.85 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to one Tm and thirteen Fe atoms. There are one shorter (2.39 Å) and three longer (2.68 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded in a single-bond geometry to three Fe and one C atom. The Fe–C bond length is 1.92 Å. C is bonded to two 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 Tm5Te4Se by Materials Project

Tm5Te4Se is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Tm sites. In the first Tm site, Tm is bonded to six Te atoms to form TmTe6 octahedra that share corners with six TmTe4Se2 octahedra and edges with twelve TmTe6 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. All Tm–Te bond lengths are 3.03 Å. In the second Tm site, Tm is bonded to four Te and two equivalent Se atoms to form a mixture of edge and corner-sharing TmTe4Se2 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are one shorter (3.09 Å) and three longer (3.12 Å) Tm–Te bond lengths. Both Tm–Se bond lengths are 2.79 Å. In the third Tm site, Tm is bonded to five Te and one Se atom to form a mixture of distorted edge and corner-sharing TmTe5Se octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Tm–Te bond distances ranging from 3.04–3.18 Å. The Tm–Se bond length is 2.75 Å. There are two inequivalent Te sites. In the first Te site, Te is bonded to six Tm atoms to form TeTm6 octahedra that share a cornercorner with one SeTm6 octahedra, corners with five TeTm6 octahedra, edges with two equivalent SeTm6 octahedra, and edges with ten TeTm6 octahedra. The corner-sharing octahedra tilt angles range from 0–14°. In the second Te site, Te is bonded to six Tm atoms to form TeTm6 octahedra that share corners with two equivalent SeTm6 octahedra, corners with four TeTm6 octahedra, edges with three equivalent SeTm6 octahedra, and edges with nine TeTm6 octahedra. The corner-sharing octahedra tilt angles range from 0–14°. Se is bonded to six Tm atoms to form SeTm6 octahedra that share corners with six TeTm6 octahedra, edges with two equivalent SeTm6 octahedra, and edges with ten TeTm6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm2Fe17H3 by Materials Project

Tm2Fe17H3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Tm sites. In the first Tm site, Tm is bonded in a distorted trigonal planar geometry to eight Fe and three equivalent H atoms. There are two shorter (2.93 Å) and six longer (3.20 Å) Tm–Fe bond lengths. All Tm–H bond lengths are 2.48 Å. In the second Tm site, Tm is bonded in a distorted trigonal planar geometry to eight Fe and three equivalent H atoms. There are two shorter (2.93 Å) and six longer (3.20 Å) Tm–Fe bond lengths. All Tm–H bond lengths are 2.48 Å. In the third Tm site, Tm is bonded in a trigonal planar geometry to three equivalent H atoms. All Tm–H bond lengths are 2.42 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two Tm and ten Fe atoms to form FeTm2Fe10 cuboctahedra that share corners with four equivalent FeTm2Fe10 cuboctahedra, corners with two equivalent HTm2Fe4 octahedra, faces with six equivalent FeTm2Fe10 cuboctahedra, and faces with four equivalent HTm2Fe4 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Fe–Fe bond distances ranging from 2.44–2.60 Å. In the second Fe site, Fe is bonded in a single-bond geometry to four Fe and one H atom. Both Fe–Fe bond lengths are 2.73 Å. The Fe–H bond length is 1.79 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to one Tm and thirteen Fe atoms. There are one shorter (2.40 Å) and three longer (2.65 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded in a single-bond geometry to three Fe and one H atom. The Fe–H bond length is 1.92 Å. H is bonded to two Tm and four Fe atoms to form HTm2Fe4 octahedra that share corners with two equivalent FeTm2Fe10 cuboctahedra, corners with four equivalent HTm2Fe4 octahedra, and faces with four equivalent FeTm2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmMg5 by Materials Project

Mg5Tm crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to nine Mg and two equivalent Tm atoms. There are a spread of Mg–Mg bond distances ranging from 3.15–3.39 Å. Both Mg–Tm bond lengths are 3.26 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to nine Mg and two equivalent Tm atoms. There are a spread of Mg–Mg bond distances ranging from 3.11–3.39 Å. Both Mg–Tm bond lengths are 3.21 Å. In the third Mg site, Mg is bonded to eleven Mg and one Tm atom to form distorted MgTmMg11 cuboctahedra that share corners with twelve MgTmMg11 cuboctahedra, edges with four equivalent TmTm2Mg10 cuboctahedra, edges with five MgTm2Mg10 cuboctahedra, faces with four equivalent TmTm2Mg10 cuboctahedra, and faces with ten MgTmMg11 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.25–3.41 Å. The Mg–Tm bond length is 3.32 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Tm atoms to form distorted MgTm2Mg10 cuboctahedra that share corners with six equivalent MgTm2Mg10 cuboctahedra, corners with six equivalent TmTm2Mg10 cuboctahedra, edges with three equivalent TmTm2Mg10 cuboctahedra, edges with eight MgTmMg11 cuboctahedra, faces with three equivalent TmTm2Mg10 cuboctahedra, and faces with ten MgTmMg11 cuboctahedra. There are two shorter (3.14 Å) and two longer (3.39 Å) Mg–Mg bond lengths. Both Mg–Tm bond lengths are 3.30 Å. In the fifth Mg site, Mg is bonded to nine Mg and three equivalent Tm atoms to form MgTm3Mg9 cuboctahedra that share corners with twelve MgTmMg11 cuboctahedra, edges with two equivalent TmTm2Mg10 cuboctahedra, edges with nine MgTmMg11 cuboctahedra, faces with five equivalent TmTm2Mg10 cuboctahedra, and faces with eight MgTmMg11 cuboctahedra. Both Mg–Mg bond lengths are 3.39 Å. There are two shorter (3.32 Å) and one longer (3.39 Å) Mg–Tm bond lengths. Tm is bonded to ten Mg and two equivalent Tm atoms to form distorted TmTm2Mg10 cuboctahedra that share corners with six equivalent MgTm2Mg10 cuboctahedra, corners with six equivalent TmTm2Mg10 cuboctahedra, edges with nine MgTmMg11 cuboctahedra, faces with two equivalent TmTm2Mg10 cuboctahedra, and faces with twelve MgTmMg11 cuboctahedra. Both Tm–Tm bond lengths are 3.39 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Tm5S7 by Materials Project

Tm5S7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Tm sites. In the first Tm site, Tm is bonded to six S atoms to form TmS6 octahedra that share corners with two equivalent TmS6 octahedra, corners with four equivalent TmS7 pentagonal bipyramids, edges with two equivalent TmS6 octahedra, and edges with six equivalent TmS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 56°. There are two shorter (2.65 Å) and four longer (2.70 Å) Tm–S bond lengths. In the second Tm site, Tm is bonded to six S atoms to form TmS6 octahedra that share corners with three TmS6 octahedra, corners with six equivalent TmS7 pentagonal bipyramids, edges with five equivalent TmS6 octahedra, and an edgeedge with one TmS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 0–56°. There are a spread of Tm–S bond distances ranging from 2.64–2.78 Å. In the third Tm site, Tm is bonded to seven S atoms to form distorted TmS7 pentagonal bipyramids that share corners with eight 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 22–67°. There are a spread of Tm–S bond distances ranging from 2.70–2.90 Å. There are four inequivalent S sites. In the first S site, S is bonded in a square co-planar geometry to four equivalent Tm atoms. In the second 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 STm5 trigonal bipyramids, edges with three equivalent STm4 tetrahedra, and edges with six STm5 trigonal bipyramids. In the third S site, S is bonded to four Tm atoms to form distorted STm4 tetrahedra that share corners with three equivalent STm4 tetrahedra, corners with nine STm5 trigonal bipyramids, and edges with four STm5 trigonal bipyramids. In the fourth S site, S is bonded to five Tm atoms to form STm5 trigonal bipyramids that share corners with five equivalent STm4 tetrahedra, corners with four equivalent STm5 trigonal bipyramids, an edgeedge with one STm4 tetrahedra, and edges with five STm5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm2Fe12P7 by Materials Project

Tm2Fe12P7 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 12-coordinate geometry to twelve Fe and six equivalent P atoms. There are a spread of Tm–Fe bond distances ranging from 2.97–3.15 Å. All Tm–P bond lengths are 2.85 Å. In the second Tm site, Tm is bonded in a 12-coordinate geometry to nine Fe and six equivalent P atoms. There are six shorter (2.95 Å) and three longer (3.07 Å) Tm–Fe bond lengths. All Tm–P bond lengths are 2.81 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to three Tm and four P atoms to form a mixture of distorted edge, face, and corner-sharing FeTm3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.23–2.28 Å. In the second Fe site, Fe is bonded to one Tm and four P atoms to form a mixture of distorted edge, face, and corner-sharing FeTmP4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.13–2.27 Å. In the third Fe site, Fe is bonded to three Tm and four P atoms to form a mixture of distorted edge, face, and corner-sharing FeTm3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.25–2.30 Å. In the fourth Fe site, Fe is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Fe–P bond distances ranging from 2.27–2.54 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent Tm and seven Fe atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Tm and seven Fe atoms. In the third P site, P is bonded in a 3-coordinate geometry to nine Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm5TeSe4 by Materials Project

Tm5TeSe4 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Tm sites. In the first Tm site, Tm is bonded to three equivalent Te and three equivalent Se atoms to form a mixture of edge and corner-sharing TmTe3Se3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Tm–Te bond lengths are 3.08 Å. All Tm–Se bond lengths are 2.80 Å. In the second Tm site, Tm is bonded to six Se atoms to form a mixture of edge and corner-sharing TmSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (2.82 Å) and three longer (2.89 Å) Tm–Se bond lengths. In the third Tm site, Tm is bonded to six equivalent Se atoms to form a mixture of edge and corner-sharing TmSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Tm–Se bond lengths are 2.85 Å. Te is bonded to six equivalent Tm atoms to form TeTm6 octahedra that share corners with six equivalent SeTm6 octahedra, edges with six equivalent TeTm6 octahedra, and edges with six equivalent SeTm6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are two inequivalent Se sites. In the first Se site, Se is bonded to six Tm atoms to form SeTm6 octahedra that share corners with three equivalent TeTm6 octahedra, corners with three equivalent SeTm6 octahedra, edges with three equivalent TeTm6 octahedra, and edges with nine SeTm6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. In the second Se site, Se is bonded to six Tm atoms to form a mixture of edge and corner-sharing SeTm6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdTm3 by Materials Project

Tm3Nd is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded to eight equivalent Tm and four equivalent Nd atoms to form TmNd4Tm8 cuboctahedra that share corners with four equivalent NdTm12 cuboctahedra, corners with fourteen TmNd4Tm8 cuboctahedra, edges with six equivalent NdTm12 cuboctahedra, edges with twelve equivalent TmNd4Tm8 cuboctahedra, faces with four equivalent NdTm12 cuboctahedra, and faces with sixteen TmNd4Tm8 cuboctahedra. There are a spread of Tm–Tm bond distances ranging from 3.50–3.65 Å. There are two shorter (3.54 Å) and two longer (3.60 Å) Tm–Nd bond lengths. In the second Tm site, Tm is bonded to eight Tm and four equivalent Nd atoms to form TmNd4Tm8 cuboctahedra that share corners with four equivalent NdTm12 cuboctahedra, corners with fourteen TmNd4Tm8 cuboctahedra, edges with six equivalent NdTm12 cuboctahedra, edges with twelve TmNd4Tm8 cuboctahedra, faces with four equivalent NdTm12 cuboctahedra, and faces with sixteen TmNd4Tm8 cuboctahedra. There are a spread of Tm–Tm bond distances ranging from 3.50–3.65 Å. There are two shorter (3.54 Å) and two longer (3.60 Å) Tm–Nd bond lengths. Nd is bonded to twelve Tm atoms to form NdTm12 cuboctahedra that share corners with six equivalent NdTm12 cuboctahedra, corners with twelve equivalent TmNd4Tm8 cuboctahedra, edges with eighteen TmNd4Tm8 cuboctahedra, faces with eight equivalent NdTm12 cuboctahedra, and faces with twelve TmNd4Tm8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm11(Ni10C)6 by Materials Project

Tm11(Ni10C)6 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 6-coordinate geometry to fifteen Ni atoms. There are a spread of Tm–Ni bond distances ranging from 2.81–2.98 Å. In the second Tm site, Tm is bonded in a distorted linear geometry to twelve Ni and two equivalent C atoms. There are four shorter (3.10 Å) and eight longer (3.26 Å) Tm–Ni bond lengths. Both Tm–C bond lengths are 2.58 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a 2-coordinate geometry to two equivalent Tm and twelve Ni atoms. There are four shorter (2.58 Å) and eight longer (2.62 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded in a single-bond geometry to four equivalent Tm and one C atom. The Ni–C bond length is 1.84 Å. In the third Ni site, Ni is bonded to three Tm and nine Ni atoms to form a mixture of distorted edge, face, and corner-sharing NiTm3Ni9 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.31–2.49 Å. In the fourth Ni site, Ni is bonded in a single-bond geometry to two equivalent Tm, five Ni, and one C atom. The Ni–C bond length is 1.87 Å. C is bonded in a 6-coordinate geometry to one Tm and five Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiTmSn by Materials Project

LiTmSn crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a 3-coordinate geometry to six Tm and four Sn atoms. There are a spread of Li–Tm bond distances ranging from 3.09–3.40 Å. There are a spread of Li–Sn bond distances ranging from 2.70–3.18 Å. In the second Li site, Li is bonded in a 4-coordinate geometry to six equivalent Tm and four Sn atoms. There are three shorter (3.17 Å) and three longer (3.38 Å) Li–Tm bond lengths. There are three shorter (2.71 Å) and one longer (3.01 Å) Li–Sn bond lengths. There are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 12-coordinate geometry to six equivalent Li and six equivalent Sn atoms. There are three shorter (3.16 Å) and three longer (3.31 Å) Tm–Sn bond lengths. In the second Tm site, Tm is bonded in a 12-coordinate geometry to six Li and six Sn atoms. There are a spread of Tm–Sn bond distances ranging from 3.15–3.33 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 3-coordinate geometry to four Li and six Tm atoms. In the second Sn site, Sn is bonded in a 3-coordinate geometry to four Li and six equivalent Tm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm5Mg24 by Materials Project

Tm5Mg24 is alpha-derived structured and crystallizes in the cubic I-43m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg and four Tm atoms. There are a spread of Mg–Mg bond distances ranging from 2.86–3.40 Å. There are a spread of Mg–Tm bond distances ranging from 3.44–3.57 Å. In the second Mg site, Mg is bonded in a 2-coordinate geometry to eleven Mg and two equivalent Tm atoms. There are two shorter (3.30 Å) and four longer (3.34 Å) Mg–Mg bond lengths. There are one shorter (3.22 Å) and one longer (3.66 Å) Mg–Tm bond lengths. There are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 3-coordinate geometry to fifteen Mg and one Tm atom. The Tm–Tm bond length is 3.61 Å. In the second Tm site, Tm is bonded in a 12-coordinate geometry to twelve equivalent Mg and four equivalent Tm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm3(CuSn)4 by Materials Project

Tm3Cu4Sn4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 12-coordinate geometry to six Cu and six Sn atoms. There are a spread of Tm–Cu bond distances ranging from 2.97–3.13 Å. There are four shorter (3.16 Å) and two longer (3.17 Å) Tm–Sn bond lengths. In the second Tm site, Tm is bonded in a 6-coordinate geometry to four Cu and six Sn atoms. There are two shorter (3.21 Å) and two longer (3.25 Å) Tm–Cu bond lengths. There are two shorter (2.85 Å) and four longer (3.13 Å) Tm–Sn bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 10-coordinate geometry to four Tm, two equivalent Cu, and four Sn atoms. Both Cu–Cu bond lengths are 2.62 Å. There are a spread of Cu–Sn bond distances ranging from 2.67–2.88 Å. In the second Cu site, Cu is bonded in a 10-coordinate geometry to four Tm, two equivalent Cu, and four Sn atoms. Both Cu–Cu bond lengths are 2.67 Å. There are a spread of Cu–Sn bond distances ranging from 2.69–2.89 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted q6 geometry to four Tm and six Cu atoms. In the second Sn site, Sn is bonded in a 8-coordinate geometry to five Tm, two Cu, and one Sn atom. The Sn–Sn bond length is 2.73 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmSeO3 by Materials Project

TmSeO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded to seven O atoms to form distorted edge-sharing TmO7 pentagonal bipyramids. There are a spread of Tm–O bond distances ranging from 2.14–2.46 Å. In the second Tm site, Tm is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Tm–O bond distances ranging from 2.09–2.41 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There is two shorter (1.73 Å) and one longer (1.76 Å) Se–O bond length. In the second Se site, Se is bonded in a water-like geometry to two O atoms. There is one shorter (1.80 Å) and one longer (1.82 Å) Se–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two Tm and one Se atom. In the second O site, O is bonded in a trigonal planar geometry to two equivalent Tm and one Se atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Tm and one Se atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two Tm and one Se atom. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Tm atoms. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two Tm and one Se atom.

36 MATERIALS SCIENCE↗
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Materials Data on Tm2Mg by Materials Project

Tm2Mg crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg is bonded in a 8-coordinate geometry to eight Tm atoms. There are a spread of Mg–Tm bond distances ranging from 3.28–3.33 Å. There are two inequivalent Tm sites. In the first Tm site, Tm is bonded to six equivalent Mg and six Tm atoms to form a mixture of distorted edge, face, and corner-sharing TmTm6Mg6 cuboctahedra. There are a spread of Tm–Tm bond distances ranging from 3.49–3.58 Å. In the second Tm site, Tm is bonded to two equivalent Mg and ten Tm atoms to form a mixture of distorted edge, face, and corner-sharing TmTm10Mg2 cuboctahedra. There are four shorter (3.35 Å) and two longer (3.58 Å) Tm–Tm bond lengths.

36 MATERIALS SCIENCE↗
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Materials Data on TmInPd by Materials Project

TmPdIn crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 11-coordinate geometry to five Pd and six In atoms. There are four shorter (3.01 Å) and one longer (3.14 Å) Tm–Pd bond lengths. There are two shorter (3.16 Å) and four longer (3.33 Å) Tm–In bond lengths. In the second Tm site, Tm is bonded in a 11-coordinate geometry to five Pd and six In atoms. There are four shorter (3.00 Å) and one longer (3.16 Å) Tm–Pd bond lengths. There are a spread of Tm–In bond distances ranging from 3.16–3.35 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to three Tm and six In atoms. There are two shorter (2.76 Å) and four longer (2.77 Å) Pd–In bond lengths. In the second Pd site, Pd is bonded in a 9-coordinate geometry to six Tm and three In atoms. There are one shorter (2.89 Å) and two longer (2.90 Å) Pd–In bond lengths. There are two inequivalent In sites. In the first In site, In is bonded in a 10-coordinate geometry to six Tm and four Pd atoms. In the second In site, In is bonded in a 10-coordinate geometry to six Tm and four Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm6Al43W4 by Materials Project

Tm6W4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Tm is bonded in a 6-coordinate geometry to one Tm, one W, and fifteen Al atoms. The Tm–Tm bond length is 3.43 Å. The Tm–W bond length is 3.47 Å. There are a spread of Tm–Al bond distances ranging from 3.05–3.42 Å. There are two inequivalent W sites. In the first W site, W is bonded in a 10-coordinate geometry to two equivalent Tm and ten Al atoms. There are a spread of W–Al bond distances ranging from 2.60–2.73 Å. In the second W site, W is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.68 Å) and six longer (2.86 Å) W–Al bond lengths. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to one Tm, two W, and three equivalent Al atoms. There are one shorter (2.76 Å) and two longer (2.87 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 12-coordinate geometry to four equivalent Tm and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–3.05 Å. In the third Al site, Al is bonded in a 1-coordinate geometry to two equivalent Tm, one W, and three Al atoms. There are one shorter (2.71 Å) and one longer (2.86 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a distorted linear geometry to two equivalent W atoms. In the fifth Al site, Al is bonded in a 1-coordinate geometry to two equivalent Tm, one W, and nine Al atoms. Both Al–Al bond lengths are 3.01 Å. In the sixth Al site, Al is bonded to three equivalent Tm and nine Al atoms to form a mixture of corner and face-sharing AlTm3Al9 cuboctahedra. All Al–Al bond lengths are 2.82 Å. In the seventh Al site, Al is bonded in a 1-coordinate geometry to two equivalent Tm, one W, and two equivalent Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm6Al43Mo4 by Materials Project

Tm6Mo4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Tm is bonded in a 6-coordinate geometry to one Tm, one Mo, and fifteen Al atoms. The Tm–Tm bond length is 3.41 Å. The Tm–Mo bond length is 3.48 Å. There are a spread of Tm–Al bond distances ranging from 3.06–3.43 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 10-coordinate geometry to two equivalent Tm and ten Al atoms. There are a spread of Mo–Al bond distances ranging from 2.60–2.73 Å. In the second Mo site, Mo is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.67 Å) and six longer (2.86 Å) Mo–Al bond lengths. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to one Tm, two Mo, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–2.87 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to four equivalent Tm and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–3.04 Å. In the third Al site, Al is bonded in a 1-coordinate geometry to two equivalent Tm, one Mo, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.71–3.04 Å. In the fourth Al site, Al is bonded in a distorted linear geometry to two equivalent Mo and four equivalent Al atoms. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tm, one Mo, and nine Al atoms. Both Al–Al bond lengths are 3.01 Å. In the sixth Al site, Al is bonded to three equivalent Tm and nine Al atoms to form a mixture of corner and face-sharing AlTm3Al9 cuboctahedra. All Al–Al bond lengths are 2.82 Å. In the seventh Al site, Al is bonded in a 1-coordinate geometry to two equivalent Tm, one Mo, and six Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm6Nb4Al43 by Materials Project

Tm6Nb4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Tm is bonded in a 6-coordinate geometry to one Tm, one Nb, and fifteen Al atoms. The Tm–Tm bond length is 3.46 Å. The Tm–Nb bond length is 3.48 Å. There are a spread of Tm–Al bond distances ranging from 3.06–3.47 Å. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded to twelve Al atoms to form NbAl12 cuboctahedra that share corners with six equivalent NbTm2Al10 cuboctahedra and edges with six equivalent AlNb2Al10 cuboctahedra. There are six shorter (2.70 Å) and six longer (2.91 Å) Nb–Al bond lengths. In the second Nb site, Nb is bonded to two equivalent Tm and ten Al atoms to form distorted NbTm2Al10 cuboctahedra that share corners with four NbAl12 cuboctahedra, an edgeedge with one AlNb2Al10 cuboctahedra, and faces with six AlNb2Al10 cuboctahedra. There are a spread of Nb–Al bond distances ranging from 2.65–2.75 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Tm, two Nb, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–3.06 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tm, one Nb, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–3.05 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to four equivalent Tm and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.78–3.07 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tm, one Nb, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–3.06 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tm, one Nb, and seven Al atoms. There are two shorter (2.82 Å) and one longer (2.88 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded to two equivalent Nb and ten Al atoms to form distorted AlNb2Al10 cuboctahedra that share corners with four equivalent AlTm3Al9 cuboctahedra, edges with three NbAl12 cuboctahedra, faces with two equivalent NbTm2Al10 cuboctahedra, and faces with two equivalent AlNb2Al10 cuboctahedra. Both Al–Al bond lengths are 2.83 Å. In the seventh Al site, Al is bonded to three equivalent Tm and nine Al atoms to form AlTm3Al9 cuboctahedra that share corners with six AlNb2Al10 cuboctahedra, faces with two equivalent AlTm3Al9 cuboctahedra, and faces with three equivalent NbTm2Al10 cuboctahedra.

36 MATERIALS SCIENCE↗