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DOE OSTI2020

Materials Data on Tm7Cl15 by Materials Project

Tm7Cl15 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 7-coordinate geometry to seven Cl atoms. There are a spread of Tm–Cl bond distances ranging from 2.64–3.17 Å. In the second Tm site, Tm is bonded to seven Cl atoms to form a mixture of distorted edge and corner-sharing TmCl7 pentagonal bipyramids. There are a spread of Tm–Cl bond distances ranging from 2.66–2.87 Å. In the third Tm site, Tm is bonded in a 8-coordinate geometry to eight Cl atoms. There are a spread of Tm–Cl bond distances ranging from 2.61–2.91 Å. In the fourth Tm site, Tm is bonded in a 7-coordinate geometry to seven Cl atoms. There are a spread of Tm–Cl bond distances ranging from 2.59–3.18 Å. There are eight inequivalent Cl sites. In the first Cl site, Cl is bonded in a trigonal planar geometry to three Tm atoms. In the second Cl site, Cl is bonded in a bent 120 degrees geometry to two equivalent Tm atoms. In the third Cl site, Cl is bonded to four Tm atoms to form a mixture of distorted edge and corner-sharing ClTm4 tetrahedra. In the fourth Cl site, Cl is bonded in a 3-coordinate geometry to three Tm atoms. In the fifth Cl site, Cl is bonded in a 4-coordinate geometry to four Tm atoms. In the sixth Cl site, Cl is bonded to four Tm atoms to form distorted edge-sharing ClTm4 trigonal pyramids. In the seventh Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to three equivalent Tm atoms. In the eighth Cl site, Cl is bonded in a 3-coordinate geometry to three Tm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm4Co3 by Materials Project

Tm4Co3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Tm sites. In the first Tm site, Tm is bonded in a 7-coordinate geometry to seven Co atoms. There are a spread of Tm–Co bond distances ranging from 2.83–2.98 Å. In the second Tm site, Tm is bonded in a 7-coordinate geometry to seven Co atoms. There are a spread of Tm–Co bond distances ranging from 2.83–2.98 Å. In the third Tm site, Tm is bonded in a 4-coordinate geometry to four Co atoms. There are a spread of Tm–Co bond distances ranging from 2.73–3.00 Å. In the fourth Tm site, Tm is bonded in a 4-coordinate geometry to four Co atoms. There are a spread of Tm–Co bond distances ranging from 2.74–3.00 Å. In the fifth Tm site, Tm is bonded in a 4-coordinate geometry to four Co atoms. There are a spread of Tm–Co bond distances ranging from 2.74–3.00 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to six Tm and three Co atoms. All Co–Co bond lengths are 2.31 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to eight Tm and one Co atom. There are one shorter (2.97 Å) and one longer (2.98 Å) Co–Tm bond lengths. In the third Co site, Co is bonded in a 9-coordinate geometry to eight Tm and one Co atom. In the fourth Co site, Co is bonded in a 6-coordinate geometry to six Tm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmAlNi by Materials Project

Tm(NiAl) 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 12-coordinate geometry to three equivalent Tm, five Ni, and seven Al atoms. There are two shorter (3.21 Å) and one longer (3.23 Å) Tm–Tm bond lengths. There are three shorter (2.90 Å) and two longer (3.19 Å) Tm–Ni bond lengths. There are a spread of Tm–Al bond distances ranging from 3.09–3.18 Å. In the second Tm site, Tm is bonded in a 12-coordinate geometry to four Tm, seven Ni, and five Al atoms. The Tm–Tm bond length is 2.97 Å. There are a spread of Tm–Ni bond distances ranging from 3.01–3.11 Å. There are a spread of Tm–Al bond distances ranging from 3.01–3.15 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to six Tm and six Al atoms to form NiTm6Al6 cuboctahedra that share corners with four equivalent AlTm6Al2Ni4 cuboctahedra, corners with fourteen NiTm6Al6 cuboctahedra, edges with six NiTm6Al6 cuboctahedra, faces with four equivalent NiTm6Al2Ni4 cuboctahedra, and faces with fourteen AlTm6Al2Ni4 cuboctahedra. There are a spread of Ni–Al bond distances ranging from 2.60–2.68 Å. In the second Ni site, Ni is bonded to six Tm, four Ni, and two equivalent Al atoms to form distorted NiTm6Al2Ni4 cuboctahedra that share corners with eight NiTm6Al6 cuboctahedra, corners with ten AlTm6Al2Ni4 cuboctahedra, edges with two equivalent NiTm6Al2Ni4 cuboctahedra, edges with four equivalent AlTm6Al4Ni2 cuboctahedra, faces with eight AlTm6Al2Ni4 cuboctahedra, and faces with ten NiTm6Al6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.61–2.73 Å. Both Ni–Al bond lengths are 2.52 Å. In the third Ni site, Ni is bonded to six Tm, four equivalent Ni, and two equivalent Al atoms to form distorted NiTm6Al2Ni4 cuboctahedra that share corners with six NiTm6Al6 cuboctahedra, corners with twelve AlTm6Al2Ni4 cuboctahedra, edges with six NiTm6Al6 cuboctahedra, faces with eight equivalent NiTm6Al2Ni4 cuboctahedra, and faces with ten AlTm6Al2Ni4 cuboctahedra. Both Ni–Al bond lengths are 2.53 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Tm, four Ni, and two equivalent Al atoms to form distorted AlTm6Al2Ni4 cuboctahedra that share corners with four equivalent AlTm6Al4Ni2 cuboctahedra, corners with eight NiTm6Al6 cuboctahedra, edges with six equivalent AlTm6Al2Ni4 cuboctahedra, faces with eight AlTm6Al2Ni4 cuboctahedra, and faces with twelve NiTm6Al6 cuboctahedra. Both Al–Al bond lengths are 2.73 Å. In the second Al site, Al is bonded to six Tm, two equivalent Ni, and four Al atoms to form distorted AlTm6Al4Ni2 cuboctahedra that share corners with eight AlTm6Al2Ni4 cuboctahedra, corners with ten NiTm6Al2Ni4 cuboctahedra, edges with two equivalent AlTm6Al4Ni2 cuboctahedra, edges with four equivalent NiTm6Al2Ni4 cuboctahedra, faces with eight NiTm6Al6 cuboctahedra, and faces with ten AlTm6Al2Ni4 cuboctahedra. There are one shorter (2.63 Å) and one longer (2.72 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm2Co7B3 by Materials Project

Tm2Co7B3 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are three inequivalent Tm sites. In the first Tm site, Tm is bonded in a 6-coordinate geometry to six equivalent Co atoms. All Tm–Co bond lengths are 2.88 Å. In the second Tm site, Tm is bonded in a 12-coordinate geometry to two equivalent Tm, twelve equivalent Co, and six equivalent B atoms. Both Tm–Tm bond lengths are 3.07 Å. All Tm–Co bond lengths are 2.90 Å. All Tm–B bond lengths are 2.88 Å. In the third Tm site, Tm is bonded in a 12-coordinate geometry to one Tm, twelve Co, and six equivalent B atoms. There are six shorter (2.85 Å) and six longer (2.96 Å) Tm–Co bond lengths. All Tm–B bond lengths are 2.89 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to three equivalent Tm and six equivalent Co atoms. All Co–Co bond lengths are 2.45 Å. In the second Co site, Co is bonded in a distorted L-shaped geometry to two equivalent Tm, two equivalent Co, and two equivalent B atoms. Both Co–B bond lengths are 2.05 Å. In the third Co site, Co is bonded in a distorted square co-planar geometry to four Tm and four B atoms. There are two shorter (2.07 Å) and two longer (2.08 Å) Co–B bond lengths. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to three equivalent Tm and six equivalent Co atoms. In the second B site, B is bonded in a 6-coordinate geometry to three equivalent Tm and six Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmNi2 by Materials Project

TmNi2 is Cubic Laves structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are five inequivalent Tm sites. In the first Tm site, Tm is bonded in a 12-coordinate geometry to twelve equivalent Ni atoms. All Tm–Ni bond lengths are 2.95 Å. In the second Tm site, Tm is bonded in a 12-coordinate geometry to twelve equivalent Ni atoms. All Tm–Ni bond lengths are 2.95 Å. In the third Tm site, Tm is bonded in a 12-coordinate geometry to twelve Ni atoms. All Tm–Ni bond lengths are 2.95 Å. In the fourth Tm site, Tm is bonded in a 12-coordinate geometry to twelve Ni atoms. All Tm–Ni bond lengths are 2.95 Å. In the fifth Tm site, Tm is bonded in a 12-coordinate geometry to twelve Ni atoms. There are two shorter (2.94 Å) and ten longer (2.95 Å) Tm–Ni bond lengths. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded to six Tm and six Ni atoms to form a mixture of face, edge, and corner-sharing NiTm6Ni6 cuboctahedra. There are three shorter (2.50 Å) and three longer (2.52 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to six Tm and six Ni atoms to form a mixture of face, edge, and corner-sharing NiTm6Ni6 cuboctahedra. There are three shorter (2.51 Å) and three longer (2.52 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded to six Tm and six Ni atoms to form a mixture of face, edge, and corner-sharing NiTm6Ni6 cuboctahedra. There are four shorter (2.51 Å) and one longer (2.52 Å) Ni–Ni bond lengths. In the fourth Ni site, Ni is bonded to six Tm and six Ni atoms to form a mixture of face, edge, and corner-sharing NiTm6Ni6 cuboctahedra. There are one shorter (2.51 Å) and two longer (2.52 Å) Ni–Ni bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrTm3 by Materials Project

Tm3Pr is beta Cu3Ti-like 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 Pr atoms to form TmPr4Tm8 cuboctahedra that share corners with four equivalent PrTm12 cuboctahedra, corners with fourteen TmPr4Tm8 cuboctahedra, edges with six equivalent PrTm12 cuboctahedra, edges with twelve TmPr4Tm8 cuboctahedra, faces with four equivalent PrTm12 cuboctahedra, and faces with sixteen TmPr4Tm8 cuboctahedra. There are a spread of Tm–Tm bond distances ranging from 3.50–3.66 Å. There are two shorter (3.53 Å) and two longer (3.61 Å) Tm–Pr bond lengths. In the second Tm site, Tm is bonded to eight Tm and four equivalent Pr atoms to form TmPr4Tm8 cuboctahedra that share corners with four equivalent PrTm12 cuboctahedra, corners with fourteen TmPr4Tm8 cuboctahedra, edges with six equivalent PrTm12 cuboctahedra, edges with twelve TmPr4Tm8 cuboctahedra, faces with four equivalent PrTm12 cuboctahedra, and faces with sixteen TmPr4Tm8 cuboctahedra. There are a spread of Tm–Tm bond distances ranging from 3.50–3.66 Å. There are two shorter (3.53 Å) and two longer (3.61 Å) Tm–Pr bond lengths. In the third Tm site, Tm is bonded to eight Tm and four equivalent Pr atoms to form TmPr4Tm8 cuboctahedra that share corners with four equivalent PrTm12 cuboctahedra, corners with fourteen TmPr4Tm8 cuboctahedra, edges with six equivalent PrTm12 cuboctahedra, edges with twelve TmPr4Tm8 cuboctahedra, faces with four equivalent PrTm12 cuboctahedra, and faces with sixteen TmPr4Tm8 cuboctahedra. There are one shorter (3.56 Å) and one longer (3.66 Å) Tm–Tm bond lengths. There are two shorter (3.53 Å) and two longer (3.61 Å) Tm–Pr bond lengths. Pr is bonded to twelve Tm atoms to form PrTm12 cuboctahedra that share corners with six equivalent PrTm12 cuboctahedra, corners with twelve TmPr4Tm8 cuboctahedra, edges with eighteen TmPr4Tm8 cuboctahedra, faces with eight equivalent PrTm12 cuboctahedra, and faces with twelve TmPr4Tm8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm4US7 by Materials Project

UTm4S7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. U is bonded to six S atoms to form US6 octahedra that share corners with three TmS6 octahedra, corners with six TmS7 pentagonal bipyramids, edges with two equivalent US6 octahedra, edges with three equivalent TmS6 octahedra, and an edgeedge with one TmS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 1–56°. There are a spread of U–S bond distances ranging from 2.70–2.82 Å. There are four inequivalent Tm sites. In the first Tm site, Tm is bonded to seven S atoms to form distorted TmS7 pentagonal bipyramids that share corners with four equivalent US6 octahedra, corners with four TmS6 octahedra, an edgeedge with one US6 octahedra, edges with three equivalent TmS6 octahedra, edges with two equivalent TmS7 pentagonal bipyramids, and faces with two equivalent TmS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 22–64°. There are a spread of Tm–S bond distances ranging from 2.71–2.92 Å. In the second Tm site, Tm is bonded to seven S atoms to form distorted TmS7 pentagonal bipyramids that share corners with two equivalent US6 octahedra, corners with six TmS6 octahedra, edges with four TmS6 octahedra, edges with two equivalent TmS7 pentagonal bipyramids, and faces with two equivalent TmS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 21–68°. There are a spread of Tm–S bond distances ranging from 2.70–2.93 Å. In the third Tm site, Tm is bonded to six S atoms to form TmS6 octahedra that share a cornercorner with one TmS6 octahedra, corners with two equivalent US6 octahedra, corners with six TmS7 pentagonal bipyramids, edges with two equivalent TmS6 octahedra, edges with three equivalent US6 octahedra, and an edgeedge with one TmS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 1–57°. There are a spread of Tm–S bond distances ranging from 2.65–2.77 Å. In the fourth Tm site, Tm is bonded to six S atoms to form TmS6 octahedra that share a cornercorner with one US6 octahedra, a cornercorner with one TmS6 octahedra, corners with four TmS7 pentagonal bipyramids, edges with two equivalent TmS6 octahedra, and edges with six TmS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of Tm–S bond distances ranging from 2.64–2.71 Å. There are seven inequivalent S sites. In the first S site, S is bonded to one U and four Tm atoms to form STm4U trigonal bipyramids that share corners with five STm3U tetrahedra, corners with four STm5 trigonal bipyramids, an edgeedge with one STm4 tetrahedra, and edges with five STm4U trigonal bipyramids. In the second S site, S is bonded to two equivalent U and three Tm atoms to form STm3U2 trigonal bipyramids that share corners with five STm3U tetrahedra, corners with four STm5 trigonal bipyramids, an edgeedge with one STm3U tetrahedra, and edges with five STm4U trigonal bipyramids. In the third S site, S is bonded to one U and three Tm atoms to form distorted STm3U tetrahedra that share corners with three STm3U tetrahedra, corners with nine STm4U trigonal bipyramids, and edges with four STm5 trigonal bipyramids. In the fourth S site, S is bonded to four Tm atoms to form distorted STm4 tetrahedra that share corners with three STm3U tetrahedra, corners with nine STm4U trigonal bipyramids, and edges with four STm5 trigonal bipyramids. In the fifth S site, S is bonded in a rectangular see-saw-like geometry to two equivalent U and two equivalent Tm atoms. In the sixth S site, S is bonded to five Tm atoms to form distorted STm5 trigonal bipyramids that share corners with four equivalent STm3U tetrahedra, corners with six STm5 trigonal bipyramids, edges with three STm3U tetrahedra, and edges with six STm3U2 trigonal bipyramids. In the seventh S site, S is bonded to five Tm atoms to form distorted STm5 trigonal bipyramids that share corners with four equivalent STm4 tetrahedra, corners with six STm4U trigonal bipyramids, edges with three STm3U tetrahedra, and edges with six STm4U trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmAlCo by Materials Project

TmCoAl 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 12-coordinate geometry to three equivalent Tm, five Co, and seven Al atoms. There are two shorter (3.23 Å) and one longer (3.24 Å) Tm–Tm bond lengths. There are a spread of Tm–Co bond distances ranging from 2.87–3.18 Å. There are a spread of Tm–Al bond distances ranging from 3.12–3.17 Å. In the second Tm site, Tm is bonded in a 12-coordinate geometry to four Tm, seven Co, and five Al atoms. The Tm–Tm bond length is 2.94 Å. There are a spread of Tm–Co bond distances ranging from 2.99–3.10 Å. There are a spread of Tm–Al bond distances ranging from 3.01–3.15 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to six Tm and six Al atoms to form CoTm6Al6 cuboctahedra that share corners with four equivalent CoTm6Al6 cuboctahedra, corners with four equivalent AlTm6Al2Co4 cuboctahedra, edges with two equivalent CoTm6Al6 cuboctahedra, and faces with fourteen AlTm6Al2Co4 cuboctahedra. There are a spread of Co–Al bond distances ranging from 2.61–2.71 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to six Tm, four Co, and two equivalent Al atoms. There are a spread of Co–Co bond distances ranging from 2.49–2.85 Å. Both Co–Al bond lengths are 2.52 Å. In the third Co site, Co is bonded in a 12-coordinate geometry to six Tm, four equivalent Co, and two equivalent Al atoms. Both Co–Al bond lengths are 2.52 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Tm, four Co, and two equivalent Al atoms to form distorted AlTm6Al2Co4 cuboctahedra that share corners with two equivalent CoTm6Al6 cuboctahedra, corners with four equivalent AlTm6Al4Co2 cuboctahedra, edges with six equivalent AlTm6Al2Co4 cuboctahedra, faces with three equivalent CoTm6Al6 cuboctahedra, and faces with eight AlTm6Al2Co4 cuboctahedra. Both Al–Al bond lengths are 2.77 Å. In the second Al site, Al is bonded to six Tm, two equivalent Co, and four Al atoms to form distorted AlTm6Al4Co2 cuboctahedra that share corners with eight AlTm6Al2Co4 cuboctahedra, edges with two equivalent AlTm6Al4Co2 cuboctahedra, faces with four equivalent CoTm6Al6 cuboctahedra, and faces with ten AlTm6Al2Co4 cuboctahedra. There are one shorter (2.65 Å) and one longer (2.71 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeTm4S7 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm8Ga3Co by Materials Project

Tm8CoGa3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are four inequivalent Tm sites. In the first Tm site, Tm is bonded to one Co and four equivalent Ga atoms to form distorted TmGa4Co trigonal pyramids that share corners with two equivalent TmGa6 octahedra, corners with three equivalent TmGa3Co tetrahedra, corners with six equivalent TmGa4Co trigonal pyramids, an edgeedge with one TmGa3Co tetrahedra, edges with four equivalent TmGa4Co trigonal pyramids, and faces with two equivalent TmGa6 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. The Tm–Co bond length is 2.78 Å. There are a spread of Tm–Ga bond distances ranging from 2.90–3.76 Å. In the second Tm site, Tm is bonded to one Co and three equivalent Ga atoms to form distorted TmGa3Co tetrahedra that share corners with six equivalent TmGa6 octahedra, corners with nine equivalent TmGa4Co trigonal pyramids, and edges with three equivalent TmGa4Co trigonal pyramids. The corner-sharing octahedra tilt angles range from 16–47°. The Tm–Co bond length is 2.64 Å. All Tm–Ga bond lengths are 3.04 Å. In the third Tm site, Tm is bonded in a 3-coordinate geometry to one Co and four equivalent Ga atoms. The Tm–Co bond length is 2.75 Å. There are two shorter (3.13 Å) and two longer (3.65 Å) Tm–Ga bond lengths. In the fourth Tm site, Tm is bonded to six equivalent Ga atoms to form distorted TmGa6 octahedra that share corners with six equivalent TmGa3Co tetrahedra, corners with six equivalent TmGa4Co trigonal pyramids, faces with two equivalent TmGa6 octahedra, and faces with six equivalent TmGa4Co trigonal pyramids. There are three shorter (3.20 Å) and three longer (3.35 Å) Tm–Ga bond lengths. Co is bonded in a 7-coordinate geometry to seven Tm atoms. Ga is bonded in a 11-coordinate geometry to eleven Tm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm11Sn10 by Materials Project

Tm11Sn10 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Tm sites. In the first Tm site, Tm is bonded to seven Sn atoms to form a mixture of distorted edge, corner, and face-sharing TmSn7 pentagonal bipyramids. There are a spread of Tm–Sn bond distances ranging from 3.04–3.42 Å. In the second Tm site, Tm is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Tm–Sn bond distances ranging from 2.90–3.53 Å. In the third Tm site, Tm is bonded in a 9-coordinate geometry to nine Sn atoms. There are a spread of Tm–Sn bond distances ranging from 3.37–3.76 Å. In the fourth Tm site, Tm is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Tm–Sn bond distances ranging from 3.03–3.25 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to eight Tm atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to nine Tm atoms. In the third Sn site, Sn is bonded in a 11-coordinate geometry to seven Tm and four Sn atoms. There are two shorter (2.99 Å) and two longer (3.21 Å) Sn–Sn bond lengths. In the fourth Sn site, Sn is bonded in a 8-coordinate geometry to eight Tm atoms. In the fifth Sn site, Sn is bonded in a 2-coordinate geometry to eight Tm and two Sn atoms. The Sn–Sn bond length is 2.89 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PmTm3 by Materials Project

Tm3Pm is beta Cu3Ti-like 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 Pm atoms to form TmPm4Tm8 cuboctahedra that share corners with four equivalent PmTm12 cuboctahedra, corners with fourteen TmPm4Tm8 cuboctahedra, edges with six equivalent PmTm12 cuboctahedra, edges with twelve TmPm4Tm8 cuboctahedra, faces with four equivalent PmTm12 cuboctahedra, and faces with sixteen TmPm4Tm8 cuboctahedra. There are a spread of Tm–Tm bond distances ranging from 3.49–3.64 Å. There are two shorter (3.52 Å) and two longer (3.59 Å) Tm–Pm bond lengths. In the second Tm site, Tm is bonded to eight Tm and four equivalent Pm atoms to form TmPm4Tm8 cuboctahedra that share corners with four equivalent PmTm12 cuboctahedra, corners with fourteen TmPm4Tm8 cuboctahedra, edges with six equivalent PmTm12 cuboctahedra, edges with twelve TmPm4Tm8 cuboctahedra, faces with four equivalent PmTm12 cuboctahedra, and faces with sixteen TmPm4Tm8 cuboctahedra. There are a spread of Tm–Tm bond distances ranging from 3.49–3.64 Å. There are two shorter (3.52 Å) and two longer (3.59 Å) Tm–Pm bond lengths. In the third Tm site, Tm is bonded to eight Tm and four equivalent Pm atoms to form TmPm4Tm8 cuboctahedra that share corners with four equivalent PmTm12 cuboctahedra, corners with fourteen TmPm4Tm8 cuboctahedra, edges with six equivalent PmTm12 cuboctahedra, edges with twelve TmPm4Tm8 cuboctahedra, faces with four equivalent PmTm12 cuboctahedra, and faces with sixteen TmPm4Tm8 cuboctahedra. There are two shorter (3.52 Å) and two longer (3.59 Å) Tm–Pm bond lengths. Pm is bonded to twelve Tm atoms to form PmTm12 cuboctahedra that share corners with six equivalent PmTm12 cuboctahedra, corners with twelve equivalent TmPm4Tm8 cuboctahedra, edges with eighteen TmPm4Tm8 cuboctahedra, faces with eight equivalent PmTm12 cuboctahedra, and faces with twelve TmPm4Tm8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmAlFe by Materials Project

TmFeAl 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 12-coordinate geometry to four Tm, seven Fe, and five Al atoms. There are a spread of Tm–Tm bond distances ranging from 3.15–3.25 Å. There are a spread of Tm–Fe bond distances ranging from 3.07–3.14 Å. There are a spread of Tm–Al bond distances ranging from 3.09–3.11 Å. In the second Tm site, Tm is bonded in a 12-coordinate geometry to three equivalent Tm, five Fe, and seven Al atoms. There are a spread of Tm–Fe bond distances ranging from 3.00–3.22 Å. There are a spread of Tm–Al bond distances ranging from 3.02–3.18 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six Tm, two equivalent Fe, and four Al atoms to form FeTm6Al4Fe2 cuboctahedra that share corners with four equivalent FeTm6Al2Fe4 cuboctahedra, corners with eight AlTm6Fe6 cuboctahedra, edges with six equivalent FeTm6Al4Fe2 cuboctahedra, faces with eight FeTm6Al4Fe2 cuboctahedra, and faces with twelve AlTm6Fe6 cuboctahedra. Both Fe–Fe bond lengths are 2.52 Å. There are a spread of Fe–Al bond distances ranging from 2.58–2.70 Å. In the second Fe site, Fe is bonded to six Tm, four Fe, and two equivalent Al atoms to form FeTm6Al2Fe4 cuboctahedra that share corners with eight FeTm6Al4Fe2 cuboctahedra, corners with ten AlTm6Al4Fe2 cuboctahedra, edges with two equivalent FeTm6Al2Fe4 cuboctahedra, edges with four equivalent AlTm6Al4Fe2 cuboctahedra, faces with eight AlTm6Fe6 cuboctahedra, and faces with ten FeTm6Al4Fe2 cuboctahedra. There are one shorter (2.65 Å) and one longer (2.68 Å) Fe–Fe bond lengths. There are one shorter (2.62 Å) and one longer (2.72 Å) Fe–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded to six Tm and six Fe atoms to form AlTm6Fe6 cuboctahedra that share corners with four equivalent FeTm6Al4Fe2 cuboctahedra, corners with fourteen AlTm6Fe6 cuboctahedra, edges with six AlTm6Fe6 cuboctahedra, faces with four equivalent AlTm6Al4Fe2 cuboctahedra, and faces with fourteen FeTm6Al4Fe2 cuboctahedra. In the second Al site, Al is bonded to six Tm, two equivalent Fe, and four Al atoms to form AlTm6Al4Fe2 cuboctahedra that share corners with eight AlTm6Fe6 cuboctahedra, corners with ten FeTm6Al4Fe2 cuboctahedra, edges with two equivalent AlTm6Al4Fe2 cuboctahedra, edges with four equivalent FeTm6Al2Fe4 cuboctahedra, faces with eight FeTm6Al4Fe2 cuboctahedra, and faces with ten AlTm6Fe6 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.61–2.71 Å. In the third Al site, Al is bonded to six Tm, two equivalent Fe, and four equivalent Al atoms to form AlTm6Al4Fe2 cuboctahedra that share corners with six AlTm6Fe6 cuboctahedra, corners with twelve FeTm6Al4Fe2 cuboctahedra, edges with six AlTm6Fe6 cuboctahedra, faces with eight equivalent AlTm6Al4Fe2 cuboctahedra, and faces with ten FeTm6Al4Fe2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm8In3Co by Materials Project

Tm8CoIn3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are four inequivalent Tm sites. In the first Tm site, Tm is bonded in a 3-coordinate geometry to one Co and four equivalent In atoms. The Tm–Co bond length is 2.82 Å. There are two shorter (3.24 Å) and two longer (3.75 Å) Tm–In bond lengths. In the second Tm site, Tm is bonded in a 4-coordinate geometry to one Co and four equivalent In atoms. The Tm–Co bond length is 2.79 Å. There are a spread of Tm–In bond distances ranging from 3.05–3.73 Å. In the third Tm site, Tm is bonded to one Co and three equivalent In atoms to form distorted corner-sharing TmIn3Co tetrahedra. The corner-sharing octahedra tilt angles range from 14–48°. The Tm–Co bond length is 2.67 Å. All Tm–In bond lengths are 3.18 Å. In the fourth Tm site, Tm is bonded to six equivalent In atoms to form distorted TmIn6 octahedra that share corners with six equivalent TmIn3Co tetrahedra and faces with two equivalent TmIn6 octahedra. There are three shorter (3.34 Å) and three longer (3.40 Å) Tm–In bond lengths. Co is bonded in a 7-coordinate geometry to seven Tm atoms. In is bonded in a 11-coordinate geometry to eleven Tm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm11Ge10 by Materials Project

Tm11Ge10 is delta Molybdenum Boride-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Tm sites. In the first Tm site, Tm is bonded to seven Ge atoms to form a mixture of distorted corner, edge, and face-sharing TmGe7 pentagonal bipyramids. There are a spread of Tm–Ge bond distances ranging from 2.85–3.29 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 2.76–3.40 Å. In the third Tm site, Tm is bonded in a 9-coordinate geometry to nine Ge atoms. There are a spread of Tm–Ge bond distances ranging from 3.19–3.64 Å. In the fourth 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 2.87–3.05 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to eight Tm atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to nine Tm atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to seven Tm and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.62 Å. In the fourth Ge site, Ge is bonded in a 8-coordinate geometry to eight Tm atoms. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to eight Tm and one Ge atom. The Ge–Ge bond length is 2.56 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm5(Ge5Rh2)2 by Materials Project

Tm5Rh4Ge10 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are three inequivalent Tm sites. In the first Tm site, Tm is bonded in a 12-coordinate geometry to four equivalent Rh and ten Ge atoms. All Tm–Rh bond lengths are 3.31 Å. There are a spread of Tm–Ge bond distances ranging from 3.23–3.36 Å. In the second Tm site, Tm is bonded to four equivalent Rh and eight Ge atoms to form face-sharing TmGe8Rh4 cuboctahedra. All Tm–Rh bond lengths are 3.10 Å. There are a spread of Tm–Ge bond distances ranging from 2.90–3.12 Å. In the third Tm site, Tm is bonded in a 8-coordinate geometry to four equivalent Rh and twelve Ge atoms. All Tm–Rh bond lengths are 3.21 Å. There are eight shorter (2.95 Å) and four longer (3.35 Å) Tm–Ge bond lengths. Rh is bonded in a 5-coordinate geometry to five Tm and five Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.44–2.57 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to four Tm, two equivalent Rh, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.88 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to five Tm, two equivalent Rh, and one Ge atom. The Ge–Ge bond length is 2.53 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to six Tm, two equivalent Rh, and one Ge atom. The Ge–Ge bond length is 2.46 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm6GaCo2 by Materials Project

Tm6Co2Ga crystallizes in the orthorhombic Immm 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 Co and two Ga atoms. There are one shorter (2.76 Å) and one longer (3.16 Å) Tm–Co bond lengths. There are one shorter (2.97 Å) and one longer (3.20 Å) Tm–Ga bond lengths. In the second Tm site, Tm is bonded in a 5-coordinate geometry to three Co and two Ga atoms. There are two shorter (2.87 Å) and one longer (3.10 Å) Tm–Co bond lengths. There are one shorter (3.11 Å) and one longer (3.57 Å) Tm–Ga bond lengths. In the third Tm site, Tm is bonded in a 4-coordinate geometry to three Co and one Ga atom. There are one shorter (2.69 Å) and two longer (2.81 Å) Tm–Co bond lengths. The Tm–Ga bond length is 3.31 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to eight Tm and one Co atom. The Co–Co bond length is 2.23 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to eight Tm and one Co atom. The Co–Co bond length is 2.54 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a body-centered cubic geometry to eight Tm atoms. In the second Ga site, Ga is bonded in a cuboctahedral geometry to twelve Tm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm5(Ge5Os2)2 by Materials Project

Tm5(Os2Ge5)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are three inequivalent Tm sites. In the first Tm site, Tm is bonded in a 8-coordinate geometry to four equivalent Os and twelve Ge atoms. All Tm–Os bond lengths are 3.26 Å. There are eight shorter (2.94 Å) and four longer (3.37 Å) Tm–Ge bond lengths. In the second Tm site, Tm is bonded to four equivalent Os and eight Ge atoms to form distorted face-sharing TmGe8Os4 cuboctahedra. All Tm–Os bond lengths are 3.10 Å. There are a spread of Tm–Ge bond distances ranging from 2.87–3.12 Å. In the third Tm site, Tm is bonded in a 12-coordinate geometry to four equivalent Os and ten Ge atoms. All Tm–Os bond lengths are 3.27 Å. There are a spread of Tm–Ge bond distances ranging from 3.27–3.41 Å. Os is bonded in a 10-coordinate geometry to five Tm and five Ge atoms. There are a spread of Os–Ge bond distances ranging from 2.45–2.61 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Tm, two equivalent Os, and one Ge atom. The Ge–Ge bond length is 2.48 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to five Tm, two equivalent Os, and one Ge atom. The Ge–Ge bond length is 2.55 Å. In the third Ge site, Ge is bonded in a 2-coordinate geometry to four Tm, two equivalent Os, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.88 Å.

36 MATERIALS SCIENCE↗