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DOE OSTI2020

Materials Data on Tm12In2Fe3 by Materials Project

Tm12Fe3In2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 3-coordinate geometry to two Fe and two equivalent In atoms. There are one shorter (2.89 Å) and one longer (2.90 Å) Tm–Fe bond lengths. There are one shorter (3.11 Å) and one longer (3.84 Å) Tm–In bond lengths. In the second Tm site, Tm is bonded in a 4-coordinate geometry to two equivalent Fe and two equivalent In atoms. Both Tm–Fe bond lengths are 2.84 Å. Both Tm–In bond lengths are 3.50 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 9-coordinate geometry to eight Tm and one Fe atom. The Fe–Fe bond length is 2.15 Å. In the second Fe site, Fe is bonded in a body-centered cubic geometry to eight equivalent Tm atoms. In is bonded to twelve Tm atoms to form a mixture of distorted face and corner-sharing InTm12 cuboctahedra.

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Materials Data on Tm3Fe2Ge3 by Materials Project

Tm3Fe2Ge3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 5-coordinate geometry to four equivalent Fe and five Ge atoms. All Tm–Fe bond lengths are 3.16 Å. There are a spread of Tm–Ge bond distances ranging from 2.85–3.23 Å. In the second Tm site, Tm is bonded in a 2-coordinate geometry to four equivalent Fe and seven Ge atoms. There are a spread of Tm–Fe bond distances ranging from 3.00–3.12 Å. There are a spread of Tm–Ge bond distances ranging from 2.93–3.28 Å. Fe is bonded in a 4-coordinate geometry to six Tm and four Ge atoms. There are a spread of Fe–Ge bond distances ranging from 2.35–2.59 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to seven Tm and two equivalent Fe atoms. In the second Ge site, Ge is bonded in a 10-coordinate geometry to six Tm, three equivalent Fe, and one Ge atom. The Ge–Ge bond length is 2.80 Å.

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Materials Data on Tm3(GeRh)2 by Materials Project

Tm3(RhGe)2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 9-coordinate geometry to four equivalent Rh and five Ge atoms. There are two shorter (2.99 Å) and two longer (3.02 Å) Tm–Rh bond lengths. There are a spread of Tm–Ge bond distances ranging from 2.96–3.28 Å. In the second Tm site, Tm is bonded in a 7-coordinate geometry to four equivalent Rh and five Ge atoms. There are a spread of Tm–Rh bond distances ranging from 2.87–3.10 Å. There are a spread of Tm–Ge bond distances ranging from 2.96–3.33 Å. Rh is bonded in a 9-coordinate geometry to six Tm and three Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.53–2.59 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to seven Tm and two equivalent Rh atoms. In the second Ge site, Ge is bonded in a 12-coordinate geometry to eight Tm and four equivalent Rh atoms.

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Materials Data on Tm3Ga8Rh3 by Materials Project

Tm3Rh3Ga8 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded to twelve Ga atoms to form distorted face-sharing TmGa12 cuboctahedra. There are eight shorter (3.16 Å) and four longer (3.22 Å) Tm–Ga bond lengths. In the second Tm site, Tm is bonded in a 12-coordinate geometry to four Rh and eight Ga atoms. There are two shorter (2.96 Å) and two longer (2.97 Å) Tm–Rh bond lengths. There are four shorter (3.03 Å) and four longer (3.16 Å) Tm–Ga bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a distorted body-centered cubic geometry to four equivalent Tm and four equivalent Ga atoms. All Rh–Ga bond lengths are 2.61 Å. In the second Rh site, Rh is bonded in a 8-coordinate geometry to two equivalent Tm and six Ga atoms. There are two shorter (2.55 Å) and four longer (2.59 Å) Rh–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to three Tm, three Rh, and three equivalent Ga atoms. There are two shorter (2.66 Å) and one longer (2.70 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 1-coordinate geometry to four Tm, one Rh, and four Ga atoms. The Ga–Ga bond length is 2.53 Å.

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Materials Data on Tm3Fe2Si3 by Materials Project

Tm3Fe2Si3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 5-coordinate geometry to four equivalent Fe and five Si atoms. All Tm–Fe bond lengths are 3.15 Å. There are four shorter (2.83 Å) and one longer (3.22 Å) Tm–Si bond lengths. In the second Tm site, Tm is bonded in a 10-coordinate geometry to four equivalent Fe and seven Si atoms. There are a spread of Tm–Fe bond distances ranging from 2.96–3.08 Å. There are a spread of Tm–Si bond distances ranging from 2.91–3.24 Å. Fe is bonded in a 10-coordinate geometry to six Tm and four Si atoms. There are a spread of Fe–Si bond distances ranging from 2.30–2.56 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to seven Tm and two equivalent Fe atoms. In the second Si site, Si is bonded in a 10-coordinate geometry to six Tm, three equivalent Fe, and one Si atom. The Si–Si bond length is 2.79 Å.

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Materials Data on Tm2AlGe3 by Materials Project

Tm2AlGe3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 7-coordinate geometry to two equivalent Al and nine Ge atoms. Both Tm–Al bond lengths are 3.29 Å. There are a spread of Tm–Ge bond distances ranging from 2.95–3.31 Å. In the second Tm site, Tm is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Tm–Ge bond distances ranging from 2.91–3.02 Å. Al is bonded to two equivalent Tm and four Ge atoms to form distorted AlTm2Ge4 tetrahedra that share corners with two equivalent GeTm4Al3 pentagonal bipyramids and edges with four equivalent AlTm2Ge4 tetrahedra. There are a spread of Al–Ge bond distances ranging from 2.54–2.69 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded to four Tm and three equivalent Al atoms to form distorted GeTm4Al3 pentagonal bipyramids that share corners with two equivalent AlTm2Ge4 tetrahedra and edges with six equivalent GeTm4Al3 pentagonal bipyramids. In the second Ge site, Ge is bonded in a 4-coordinate geometry to six Tm and two equivalent Ge atoms. There are one shorter (2.56 Å) and one longer (2.67 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 9-coordinate geometry to six Tm, one Al, and two equivalent Ge atoms.

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Materials Data on Tm3Sn by Materials Project

Tm3Sn is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded to eight Tm and four equivalent Sn atoms to form distorted TmTm8Sn4 cuboctahedra that share corners with twelve equivalent TmTm8Sn4 cuboctahedra, edges with eight equivalent TmTm8Sn4 cuboctahedra, edges with eight equivalent SnTm12 cuboctahedra, faces with four equivalent SnTm12 cuboctahedra, and faces with ten equivalent TmTm8Sn4 cuboctahedra. There are four shorter (3.25 Å) and four longer (3.46 Å) Tm–Tm bond lengths. All Tm–Sn bond lengths are 3.46 Å. In the second Tm site, Tm is bonded in a square co-planar geometry to eight equivalent Tm and four equivalent Sn atoms. All Tm–Sn bond lengths are 3.25 Å. Sn is bonded to twelve Tm atoms to form SnTm12 cuboctahedra that share corners with four equivalent SnTm12 cuboctahedra, edges with eight equivalent SnTm12 cuboctahedra, edges with sixteen equivalent TmTm8Sn4 cuboctahedra, faces with four equivalent SnTm12 cuboctahedra, and faces with eight equivalent TmTm8Sn4 cuboctahedra.

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Materials Data on Tm2Ga3Fe14 by Materials Project

Tm2Fe14Ga3 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 in a 6-coordinate geometry to eighteen Fe atoms. There are a spread of Tm–Fe bond distances ranging from 2.85–3.26 Å. In the second Tm site, Tm is bonded in a 8-coordinate geometry to fourteen Fe and six equivalent Ga atoms. There are a spread of Tm–Fe bond distances ranging from 2.98–3.16 Å. All Tm–Ga bond lengths are 3.21 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Tm, ten Fe, and three equivalent Ga atoms. There are a spread of Fe–Fe bond distances ranging from 2.29–2.90 Å. All Fe–Ga bond lengths are 2.62 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two Tm, seven Fe, and two equivalent Ga atoms. There are three shorter (2.51 Å) and two longer (2.52 Å) Fe–Fe bond lengths. Both Fe–Ga bond lengths are 2.51 Å. In the third Fe site, Fe is bonded to three Tm, seven Fe, and two equivalent Ga atoms to form distorted FeTm3Ga2Fe7 cuboctahedra that share corners with five equivalent GaTm2Fe10 cuboctahedra, corners with ten equivalent FeTm3Ga2Fe7 cuboctahedra, edges with three equivalent GaTm2Fe10 cuboctahedra, edges with five equivalent FeTm3Ga2Fe7 cuboctahedra, faces with two equivalent GaTm2Fe10 cuboctahedra, and faces with eight equivalent FeTm3Ga2Fe7 cuboctahedra. Both Fe–Fe bond lengths are 2.44 Å. Both Fe–Ga bond lengths are 2.47 Å. Ga is bonded to two equivalent Tm and ten Fe atoms to form GaTm2Fe10 cuboctahedra that share corners with four equivalent GaTm2Fe10 cuboctahedra, corners with ten equivalent FeTm3Ga2Fe7 cuboctahedra, edges with six equivalent FeTm3Ga2Fe7 cuboctahedra, faces with four equivalent FeTm3Ga2Fe7 cuboctahedra, and faces with six equivalent GaTm2Fe10 cuboctahedra.

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Materials Data on TmNi4B by Materials Project

TmNi4B crystallizes in the hexagonal P6/mmm 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 equivalent Ni and six equivalent B atoms. All Tm–Ni bond lengths are 2.86 Å. All Tm–B bond lengths are 2.85 Å. In the second Tm site, Tm is bonded in a distorted hexagonal planar geometry to six equivalent Ni atoms. All Tm–Ni bond lengths are 2.85 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted L-shaped geometry to two equivalent Tm, two equivalent Ni, and two equivalent B atoms. Both Ni–Ni bond lengths are 2.47 Å. Both Ni–B bond lengths are 2.03 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Tm and nine Ni atoms. All Ni–Ni bond lengths are 2.85 Å. B is bonded in a 6-coordinate geometry to three equivalent Tm and six equivalent Ni atoms.

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Materials Data on Tm6FeSb2 by Materials Project

Tm6FeSb2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 4-coordinate geometry to two equivalent Fe and two equivalent Sb atoms. Both Tm–Fe bond lengths are 2.79 Å. Both Tm–Sb bond lengths are 3.18 Å. In the second Tm site, Tm is bonded in a 5-coordinate geometry to one Fe and four equivalent Sb atoms. The Tm–Fe bond length is 3.19 Å. All Tm–Sb bond lengths are 3.22 Å. Fe is bonded in a 9-coordinate geometry to nine Tm atoms. Sb is bonded in a 9-coordinate geometry to nine Tm atoms.

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Materials Data on Tm2Ni17 by Materials Project

Tm2Ni17 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 in a 12-coordinate geometry to eighteen Ni atoms. There are a spread of Tm–Ni bond distances ranging from 2.89–3.21 Å. In the second Tm site, Tm is bonded in a 2-coordinate geometry to twenty Ni atoms. There are a spread of Tm–Ni bond distances ranging from 2.80–3.10 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a 2-coordinate geometry to one Tm and thirteen Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.38–2.70 Å. In the second Ni site, Ni is bonded to two equivalent Tm and ten Ni atoms to form NiTm2Ni10 cuboctahedra that share corners with fourteen NiTm2Ni10 cuboctahedra, edges with six equivalent NiTm3Ni9 cuboctahedra, and faces with ten NiTm2Ni10 cuboctahedra. There are four shorter (2.37 Å) and four longer (2.39 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded in a 12-coordinate geometry to two Tm and ten Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.35–2.50 Å. In the fourth Ni site, Ni is bonded to three Tm and nine Ni atoms to form a mixture of distorted corner, edge, and face-sharing NiTm3Ni9 cuboctahedra. Both Ni–Ni bond lengths are 2.38 Å.

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Materials Data on Tm5(SiSb)2 by Materials Project

Tm5Sb2Si2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded to three equivalent Si and three equivalent Sb atoms to form distorted TmSi3Sb3 pentagonal pyramids that share corners with three equivalent TmSi4Sb2 octahedra, corners with ten equivalent TmSi3Sb3 pentagonal pyramids, edges with seven equivalent TmSi3Sb3 pentagonal pyramids, faces with two equivalent TmSi4Sb2 octahedra, and faces with two equivalent TmSi3Sb3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 36–41°. There are one shorter (2.89 Å) and two longer (2.98 Å) Tm–Si bond lengths. There are one shorter (3.11 Å) and two longer (3.14 Å) Tm–Sb bond lengths. In the second Tm site, Tm is bonded to four equivalent Si and two equivalent Sb atoms to form TmSi4Sb2 octahedra that share corners with four equivalent TmSi4Sb2 octahedra, corners with twelve equivalent TmSi3Sb3 pentagonal pyramids, and faces with eight equivalent TmSi3Sb3 pentagonal pyramids. The corner-sharing octahedral tilt angles are 50°. There are two shorter (3.02 Å) and two longer (3.03 Å) Tm–Si bond lengths. Both Tm–Sb bond lengths are 3.07 Å. Si is bonded in a 8-coordinate geometry to eight Tm atoms. Sb is bonded to seven Tm atoms to form a mixture of distorted edge and corner-sharing SbTm7 pentagonal bipyramids.

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Materials Data on Tm3Sb by Materials Project

Tm3Sb crystallizes in the tetragonal P4_2/n 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 Sb atoms. There are a spread of Tm–Sb bond distances ranging from 3.09–3.21 Å. In the second Tm site, Tm is bonded in a distorted see-saw-like geometry to four equivalent Sb atoms. There are a spread of Tm–Sb bond distances ranging from 3.11–3.15 Å. In the third Tm site, Tm is bonded in a distorted bent 150 degrees geometry to two equivalent Sb atoms. There are one shorter (3.15 Å) and one longer (3.21 Å) Tm–Sb bond lengths. Sb is bonded in a 9-coordinate geometry to nine Tm atoms.

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Materials Data on Tm2Fe17 by Materials Project

Tm2Fe17 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 in a 6-coordinate geometry to eighteen Fe atoms. There are a spread of Tm–Fe bond distances ranging from 2.93–3.25 Å. In the second Tm site, Tm is bonded in a 8-coordinate geometry to twenty Fe atoms. There are a spread of Tm–Fe bond distances ranging from 2.95–3.19 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Tm and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.36–2.78 Å. In the second Fe site, Fe is bonded to two equivalent Tm and ten Fe atoms to form FeTm2Fe10 cuboctahedra that share corners with fourteen FeTm2Fe10 cuboctahedra, edges with six equivalent FeTm3Fe9 cuboctahedra, and faces with ten FeTm2Fe10 cuboctahedra. There are four shorter (2.44 Å) and four longer (2.45 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two Tm and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.47–2.57 Å. In the fourth Fe site, Fe is bonded to three Tm and nine Fe atoms to form a mixture of distorted edge, face, and corner-sharing FeTm3Fe9 cuboctahedra. Both Fe–Fe bond lengths are 2.42 Å.

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Materials Data on Tm3Ga5 by Materials Project

Tm3Ga5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 9-coordinate geometry to nine Ga atoms. There are a spread of Tm–Ga bond distances ranging from 2.82–3.26 Å. In the second Tm site, Tm is bonded in a 10-coordinate geometry to ten Ga atoms. There are a spread of Tm–Ga bond distances ranging from 2.94–3.30 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to six Tm and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.66–2.88 Å. In the second Ga site, Ga is bonded in a 1-coordinate geometry to five Tm and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.67–3.01 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to six Tm and four Ga atoms. In the fourth Ga site, Ga is bonded in a 9-coordinate geometry to six Tm and three Ga atoms.

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Materials Data on Tm3(GePd)4 by Materials Project

Tm3(PdGe)4 crystallizes in the orthorhombic Immm 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 equivalent Pd and six Ge atoms. There are four shorter (3.04 Å) and two longer (3.12 Å) Tm–Pd bond lengths. There are two shorter (3.00 Å) and four longer (3.02 Å) Tm–Ge bond lengths. In the second Tm site, Tm is bonded to six Ge atoms to form distorted edge-sharing TmGe6 octahedra. All Tm–Ge bond lengths are 3.03 Å. Pd is bonded in a 12-coordinate geometry to three equivalent Tm and four Ge atoms. There are one shorter (2.55 Å) and three longer (2.59 Å) Pd–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, two equivalent Pd, and one Ge atom. The Ge–Ge bond length is 2.67 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to three Tm and six equivalent Pd atoms.

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Materials Data on YbTm3 by Materials Project

YbTm3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Yb is bonded to twelve Tm atoms to form YbTm12 cuboctahedra that share corners with four equivalent YbTm12 cuboctahedra, corners with eight equivalent TmYb4Tm8 cuboctahedra, edges with eight equivalent YbTm12 cuboctahedra, edges with sixteen equivalent TmYb4Tm8 cuboctahedra, faces with four equivalent YbTm12 cuboctahedra, and faces with fourteen TmYb4Tm8 cuboctahedra. There are four shorter (3.53 Å) and eight longer (3.55 Å) Yb–Tm bond lengths. There are two inequivalent Tm sites. In the first Tm site, Tm is bonded to four equivalent Yb and eight Tm atoms to form TmYb4Tm8 cuboctahedra that share corners with twelve equivalent TmYb4Tm8 cuboctahedra, edges with eight equivalent YbTm12 cuboctahedra, edges with sixteen TmYb4Tm8 cuboctahedra, faces with four equivalent YbTm12 cuboctahedra, and faces with fourteen TmYb4Tm8 cuboctahedra. There are four shorter (3.53 Å) and four longer (3.55 Å) Tm–Tm bond lengths. In the second Tm site, Tm is bonded to four equivalent Yb and eight equivalent Tm atoms to form TmYb4Tm8 cuboctahedra that share corners with four equivalent TmYb4Tm8 cuboctahedra, corners with eight equivalent YbTm12 cuboctahedra, edges with twenty-four TmYb4Tm8 cuboctahedra, faces with six equivalent YbTm12 cuboctahedra, and faces with twelve TmYb4Tm8 cuboctahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Tm3(CuGe)4 by Materials Project

Tm3(CuGe)4 crystallizes in the orthorhombic Immm 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 equivalent Cu and six Ge atoms. There are four shorter (2.97 Å) and two longer (3.04 Å) Tm–Cu bond lengths. There are two shorter (2.97 Å) and four longer (3.02 Å) Tm–Ge bond lengths. In the second Tm site, Tm is bonded to six Ge atoms to form distorted edge-sharing TmGe6 octahedra. There are four shorter (2.91 Å) and two longer (2.98 Å) Tm–Ge bond lengths. Cu is bonded in a 12-coordinate geometry to three equivalent Tm, one Cu, and four Ge atoms. The Cu–Cu bond length is 2.53 Å. There are a spread of Cu–Ge bond distances ranging from 2.46–2.57 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to three Tm and six equivalent Cu atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Tm, two equivalent Cu, and one Ge atom. The Ge–Ge bond length is 2.55 Å.

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