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DOE OSTI2020

Materials Data on Tm2B6Rh by Materials Project

Tm2RhB6 crystallizes in the orthorhombic Pbam 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 three equivalent Rh and fourteen B atoms. There are a spread of Tm–Rh bond distances ranging from 3.05–3.16 Å. There are a spread of Tm–B bond distances ranging from 2.71–2.79 Å. In the second Tm site, Tm is bonded in a 12-coordinate geometry to two equivalent Rh and twelve B atoms. There are one shorter (2.84 Å) and one longer (2.86 Å) Tm–Rh bond lengths. There are a spread of Tm–B bond distances ranging from 2.58–2.61 Å. Rh is bonded in a 12-coordinate geometry to five Tm and ten B atoms. There are a spread of Rh–B bond distances ranging from 2.34–2.40 Å. There are six inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to six Tm and three B atoms. There are a spread of B–B bond distances ranging from 1.77–2.12 Å. In the second B site, B is bonded in a 9-coordinate geometry to four Tm, two equivalent Rh, and three B atoms. There is one shorter (1.74 Å) and one longer (1.82 Å) B–B bond length. In the third B site, B is bonded in a 9-coordinate geometry to four equivalent Tm, two equivalent Rh, and three B atoms. There is two shorter (1.79 Å) and one longer (1.81 Å) B–B bond length. In the fourth B site, B is bonded in a 9-coordinate geometry to four Tm, two equivalent Rh, and three B atoms. The B–B bond length is 1.81 Å. In the fifth B site, B is bonded in a 9-coordinate geometry to four Tm, two equivalent Rh, and three B atoms. The B–B bond length is 1.83 Å. In the sixth B site, B is bonded in a 9-coordinate geometry to four Tm, two equivalent Rh, and three B atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YTm3 by Materials Project

Tm3Y is Magnesium-derived structured and 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 to eight Tm and four equivalent Y atoms to form TmY4Tm8 cuboctahedra that share corners with four equivalent YTm12 cuboctahedra, corners with fourteen TmY4Tm8 cuboctahedra, edges with six equivalent YTm12 cuboctahedra, edges with twelve TmY4Tm8 cuboctahedra, faces with four equivalent YTm12 cuboctahedra, and faces with sixteen TmY4Tm8 cuboctahedra. There are a spread of Tm–Tm bond distances ranging from 3.47–3.61 Å. There are two shorter (3.48 Å) and two longer (3.58 Å) Tm–Y bond lengths. In the second Tm site, Tm is bonded to eight equivalent Tm and four equivalent Y atoms to form TmY4Tm8 cuboctahedra that share corners with four equivalent YTm12 cuboctahedra, corners with fourteen TmY4Tm8 cuboctahedra, edges with six equivalent YTm12 cuboctahedra, edges with twelve equivalent TmY4Tm8 cuboctahedra, faces with four equivalent YTm12 cuboctahedra, and faces with sixteen TmY4Tm8 cuboctahedra. There are two shorter (3.48 Å) and two longer (3.58 Å) Tm–Y bond lengths. In the third Tm site, Tm is bonded to eight equivalent Tm and four equivalent Y atoms to form TmY4Tm8 cuboctahedra that share corners with four equivalent YTm12 cuboctahedra, corners with fourteen TmY4Tm8 cuboctahedra, edges with six equivalent YTm12 cuboctahedra, edges with twelve equivalent TmY4Tm8 cuboctahedra, faces with four equivalent YTm12 cuboctahedra, and faces with sixteen TmY4Tm8 cuboctahedra. There are two shorter (3.48 Å) and two longer (3.58 Å) Tm–Y bond lengths. Y is bonded to twelve Tm atoms to form YTm12 cuboctahedra that share corners with six equivalent YTm12 cuboctahedra, corners with twelve TmY4Tm8 cuboctahedra, edges with eighteen TmY4Tm8 cuboctahedra, faces with eight equivalent YTm12 cuboctahedra, and faces with twelve TmY4Tm8 cuboctahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Tm5P12Ir19 by Materials Project

Tm5Ir19P12 crystallizes in the trigonal P31m 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 nine Ir and six equivalent P atoms. There are six shorter (3.09 Å) and three longer (3.22 Å) Tm–Ir bond lengths. All Tm–P bond lengths are 2.97 Å. In the second Tm site, Tm is bonded in a 2-coordinate geometry to ten Ir and six P atoms. There are a spread of Tm–Ir bond distances ranging from 3.07–3.42 Å. There are two shorter (2.95 Å) and four longer (3.04 Å) Tm–P bond lengths. There are five inequivalent Ir sites. In the first Ir site, Ir is bonded in a 12-coordinate geometry to two equivalent Tm, six Ir, and four P atoms. There are a spread of Ir–Ir bond distances ranging from 2.81–3.02 Å. There are two shorter (2.37 Å) and two longer (2.40 Å) Ir–P bond lengths. In the second Ir site, Ir is bonded in a 9-coordinate geometry to six equivalent Tm and three equivalent P atoms. All Ir–P bond lengths are 2.25 Å. In the third Ir site, Ir is bonded in a 12-coordinate geometry to three Tm, five Ir, and four P atoms. There are a spread of Ir–Ir bond distances ranging from 2.82–3.02 Å. There are a spread of Ir–P bond distances ranging from 2.35–2.46 Å. In the fourth Ir site, Ir is bonded in a 12-coordinate geometry to three Tm, five Ir, and four P atoms. There are a spread of Ir–Ir bond distances ranging from 2.83–2.95 Å. There are a spread of Ir–P bond distances ranging from 2.26–2.63 Å. In the fifth Ir site, Ir is bonded in a distorted single-bond geometry to eight Ir and five P atoms. There are a spread of Ir–P bond distances ranging from 2.29–2.86 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 Ir atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Tm and seven Ir atoms. In the third P site, P is bonded in a 9-coordinate geometry to four equivalent Tm and five Ir atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Nd2Tm by Materials Project

TmNd2 is beta-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded to six equivalent Tm and six Nd atoms to form TmNd6Tm6 cuboctahedra that share corners with six equivalent TmNd6Tm6 cuboctahedra, corners with twelve NdNd9Tm3 cuboctahedra, edges with six equivalent TmNd6Tm6 cuboctahedra, edges with twelve NdNd9Tm3 cuboctahedra, faces with six equivalent TmNd6Tm6 cuboctahedra, and faces with fourteen NdNd9Tm3 cuboctahedra. All Tm–Tm bond lengths are 3.61 Å. All Tm–Nd bond lengths are 3.56 Å. In the second Tm site, Tm is bonded to six equivalent Tm and six Nd atoms to form TmNd6Tm6 cuboctahedra that share corners with six equivalent TmNd6Tm6 cuboctahedra, corners with seventeen NdNd9Tm3 cuboctahedra, edges with six equivalent TmNd6Tm6 cuboctahedra, edges with ten NdNd9Tm3 cuboctahedra, faces with six equivalent TmNd6Tm6 cuboctahedra, and faces with seventeen NdNd9Tm3 cuboctahedra. All Tm–Tm bond lengths are 3.61 Å. All Tm–Nd bond lengths are 3.56 Å. There are three inequivalent Nd sites. In the first Nd site, Nd is bonded to three equivalent Tm and nine equivalent Nd atoms to form NdNd9Tm3 cuboctahedra that share corners with six equivalent TmNd6Tm6 cuboctahedra, corners with nine equivalent NdNd9Tm3 cuboctahedra, edges with six equivalent TmNd6Tm6 cuboctahedra, edges with fifteen equivalent NdNd9Tm3 cuboctahedra, faces with seven equivalent TmNd6Tm6 cuboctahedra, and faces with twelve equivalent NdNd9Tm3 cuboctahedra. There are six shorter (3.61 Å) and three longer (3.77 Å) Nd–Nd bond lengths. In the second Nd site, Nd is bonded to three equivalent Tm and nine Nd atoms to form NdNd9Tm3 cuboctahedra that share corners with six equivalent TmNd6Tm6 cuboctahedra, corners with fourteen NdNd9Tm3 cuboctahedra, edges with six equivalent TmNd6Tm6 cuboctahedra, edges with thirteen NdNd9Tm3 cuboctahedra, faces with seven TmNd6Tm6 cuboctahedra, and faces with fifteen NdNd9Tm3 cuboctahedra. There are six shorter (3.61 Å) and three longer (3.77 Å) Nd–Nd bond lengths. In the third Nd site, Nd is bonded to three equivalent Tm and thirteen Nd atoms to form NdNd13Tm3 cuboctahedra that share corners with eleven TmNd6Tm6 cuboctahedra, corners with fourteen NdNd9Tm3 cuboctahedra, edges with four equivalent TmNd6Tm6 cuboctahedra, edges with seventeen NdNd9Tm3 cuboctahedra, faces with ten TmNd6Tm6 cuboctahedra, and faces with twenty-five NdNd9Tm3 cuboctahedra. There are a spread of Nd–Nd bond distances ranging from 3.61–7.22 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Tm4In(NiGe2)2 by Materials Project

Tm4In(NiGe2)2 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 6-coordinate geometry to one Ni, two equivalent In, and five Ge atoms. The Tm–Ni bond length is 2.98 Å. Both Tm–In bond lengths are 3.32 Å. There are a spread of Tm–Ge bond distances ranging from 2.88–3.02 Å. In the second Tm site, Tm is bonded in a 12-coordinate geometry to three equivalent Ni, two equivalent In, and seven Ge atoms. All Tm–Ni bond lengths are 3.00 Å. Both Tm–In bond lengths are 3.37 Å. There are a spread of Tm–Ge bond distances ranging from 2.94–3.32 Å. Ni is bonded in a 10-coordinate geometry to four Tm and four Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.39–2.54 Å. In is bonded to eight Tm and four Ge atoms to form face-sharing InTm8Ge4 cuboctahedra. There are two shorter (2.85 Å) and two longer (3.06 Å) In–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Tm, one Ni, one In, and one Ge atom. The Ge–Ge bond length is 2.52 Å. In the second Ge site, Ge is bonded in a 10-coordinate geometry to six Tm, three equivalent Ni, and one In atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm5Sb3 by Materials Project

Tm5Sb3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Tm sites. In the first Tm site, Tm is bonded in a 5-coordinate geometry to five Sb atoms. There are a spread of Tm–Sb bond distances ranging from 2.98–3.47 Å. In the second Tm site, Tm is bonded to five Sb atoms to form distorted edge-sharing TmSb5 square pyramids. There are a spread of Tm–Sb bond distances ranging from 3.07–3.13 Å. In the third Tm site, Tm is bonded in a 6-coordinate geometry to six Sb atoms. There are a spread of Tm–Sb bond distances ranging from 3.02–3.43 Å. In the fourth Tm site, Tm is bonded in a 5-coordinate geometry to five Sb atoms. There are a spread of Tm–Sb bond distances ranging from 2.97–3.27 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a 9-coordinate geometry to nine Tm atoms. In the second Sb site, Sb is bonded in a 8-coordinate geometry to eight Tm atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Tm2Fe14C by Materials Project

Tm2Fe14C crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 1-coordinate geometry to sixteen Fe and one C atom. There are a spread of Tm–Fe bond distances ranging from 2.99–3.34 Å. The Tm–C bond length is 2.81 Å. In the second Tm site, Tm is bonded in a 6-coordinate geometry to sixteen Fe atoms. There are a spread of Tm–Fe bond distances ranging from 2.94–3.22 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to two Tm and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.60–2.77 Å. In the second Fe site, Fe is bonded in a single-bond geometry to two Tm, seven Fe, and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.46–2.60 Å. The Fe–C bond length is 1.97 Å. In the third Fe site, Fe is bonded to two Tm and ten Fe atoms to form a mixture of distorted face, edge, and corner-sharing FeTm2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.35–2.56 Å. In the fourth Fe site, Fe is bonded to four Tm and eight Fe atoms to form a mixture of distorted face and corner-sharing FeTm4Fe8 cuboctahedra. In the fifth Fe site, Fe is bonded to three Tm and nine Fe atoms to form a mixture of distorted face, edge, and corner-sharing FeTm3Fe9 cuboctahedra. There are one shorter (2.38 Å) and one longer (2.51 Å) Fe–Fe bond lengths. In the sixth Fe site, Fe is bonded in a water-like geometry to two equivalent Tm, four Fe, and two equivalent C atoms. Both Fe–C bond lengths are 2.02 Å. C is bonded in a 6-coordinate geometry to one Tm and six Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm4InRh by Materials Project

Tm4RhIn crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Tm sites. In the first Tm site, Tm is bonded in a 4-coordinate geometry to two equivalent Rh and two equivalent In atoms. Both Tm–Rh bond lengths are 3.43 Å. Both Tm–In bond lengths are 3.19 Å. In the second Tm site, Tm is bonded in a 3-coordinate geometry to three equivalent Rh and three equivalent In atoms. All Tm–Rh bond lengths are 2.80 Å. All Tm–In bond lengths are 3.40 Å. In the third Tm site, Tm is bonded in a distorted bent 150 degrees geometry to two equivalent Rh and two equivalent In atoms. Both Tm–Rh bond lengths are 2.79 Å. Both Tm–In bond lengths are 3.46 Å. Rh is bonded in a 6-coordinate geometry to nine Tm atoms. In is bonded in a 12-coordinate geometry to nine Tm and three equivalent In atoms. All In–In bond lengths are 3.18 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm2Fe14B by Materials Project

Tm2Fe14B is beta Uranium-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 1-coordinate geometry to sixteen Fe and one B atom. There are a spread of Tm–Fe bond distances ranging from 3.02–3.35 Å. The Tm–B bond length is 2.85 Å. In the second Tm site, Tm is bonded in a 6-coordinate geometry to sixteen Fe atoms. There are a spread of Tm–Fe bond distances ranging from 2.97–3.19 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to two Tm and ten Fe atoms to form a mixture of distorted edge, corner, and face-sharing FeTm2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.35–2.63 Å. In the second Fe site, Fe is bonded in a 2-coordinate geometry to two Tm and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.63–2.76 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to three Tm and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.39–2.60 Å. In the fourth Fe site, Fe is bonded in a distorted single-bond geometry to two Tm, seven Fe, and one B atom. The Fe–Fe bond length is 2.52 Å. The Fe–B bond length is 2.05 Å. In the fifth Fe site, Fe is bonded in a distorted L-shaped geometry to two equivalent Tm, four Fe, and two equivalent B atoms. Both Fe–B bond lengths are 2.06 Å. In the sixth Fe site, Fe is bonded to four Tm and eight Fe atoms to form a mixture of distorted corner and face-sharing FeTm4Fe8 cuboctahedra. B is bonded in a 6-coordinate geometry to one Tm and six Fe atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Tm4CdPt by Materials Project

Tm4PtCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Tm sites. In the first Tm site, Tm is bonded in a 3-coordinate geometry to three equivalent Pt and three equivalent Cd atoms. All Tm–Pt bond lengths are 2.82 Å. All Tm–Cd bond lengths are 3.34 Å. In the second Tm site, Tm is bonded in a distorted bent 150 degrees geometry to two equivalent Pt and two equivalent Cd atoms. Both Tm–Pt bond lengths are 2.80 Å. Both Tm–Cd bond lengths are 3.46 Å. In the third Tm site, Tm is bonded in a 4-coordinate geometry to two equivalent Pt and two equivalent Cd atoms. Both Tm–Pt bond lengths are 3.47 Å. Both Tm–Cd bond lengths are 3.21 Å. Pt is bonded in a 6-coordinate geometry to nine Tm atoms. Cd is bonded to nine Tm and three equivalent Cd atoms to form a mixture of distorted face and corner-sharing CdTm9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.14 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm4CdPd by Materials Project

Tm4PdCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Tm sites. In the first Tm site, Tm is bonded in a 3-coordinate geometry to three equivalent Pd and three equivalent Cd atoms. All Tm–Pd bond lengths are 2.84 Å. All Tm–Cd bond lengths are 3.31 Å. In the second Tm site, Tm is bonded in a distorted bent 150 degrees geometry to two equivalent Pd and two equivalent Cd atoms. Both Tm–Pd bond lengths are 2.83 Å. Both Tm–Cd bond lengths are 3.47 Å. In the third Tm site, Tm is bonded in a 4-coordinate geometry to two equivalent Pd and two equivalent Cd atoms. Both Tm–Pd bond lengths are 3.49 Å. Both Tm–Cd bond lengths are 3.20 Å. Pd is bonded in a 6-coordinate geometry to nine Tm atoms. Cd is bonded to nine Tm and three equivalent Cd atoms to form a mixture of distorted corner and face-sharing CdTm9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.18 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Tm12Al7Si by Materials Project

Tm12Al7Si crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are three inequivalent Tm sites. In the first Tm site, Tm is bonded in a 4-coordinate geometry to six Al atoms. There are a spread of Tm–Al bond distances ranging from 2.93–3.66 Å. In the second Tm site, Tm is bonded in a 6-coordinate geometry to five Al and one Si atom. There are a spread of Tm–Al bond distances ranging from 2.98–3.26 Å. The Tm–Si bond length is 2.96 Å. In the third Tm site, Tm is bonded in a 5-coordinate geometry to five Al atoms. There are a spread of Tm–Al bond distances ranging from 3.06–3.42 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 9-coordinate geometry to nine Tm atoms. In the second Al site, Al is bonded in a body-centered cubic geometry to eight equivalent Tm atoms. In the third Al site, Al is bonded in a 10-coordinate geometry to nine Tm and one Al atom. The Al–Al bond length is 2.74 Å. Si is bonded in a 8-coordinate geometry to eight equivalent Tm atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Tm5Ga3 by Materials Project

Tm5Ga3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Tm sites. In the first Tm site, Tm is bonded in a 6-coordinate geometry to six Ga atoms. There are a spread of Tm–Ga bond distances ranging from 2.96–3.14 Å. In the second Tm site, Tm is bonded in a 6-coordinate geometry to six Ga atoms. There are a spread of Tm–Ga bond distances ranging from 3.00–3.18 Å. In the third Tm site, Tm is bonded in a 4-coordinate geometry to four Ga atoms. There are a spread of Tm–Ga bond distances ranging from 3.00–3.22 Å. In the fourth Tm site, Tm is bonded in a 4-coordinate geometry to four Ga atoms. There are a spread of Tm–Ga bond distances ranging from 3.01–3.10 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to eight Tm and one Ga atom. The Ga–Ga bond length is 2.91 Å. In the second Ga site, Ga is bonded in a 8-coordinate geometry to eight Tm atoms.

36 MATERIALS SCIENCE↗
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↗
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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↗
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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°.

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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↗
DOE OSTI2020

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↗