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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↗
DOE OSTI2020

Materials Data on Tm6Co2Sn by Materials Project

Tm6Co2Sn 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 distorted rectangular see-saw-like geometry to two Co and two Sn atoms. There are one shorter (2.67 Å) and one longer (3.10 Å) Tm–Co bond lengths. There are one shorter (3.06 Å) and one longer (3.29 Å) Tm–Sn bond lengths. In the second Tm site, Tm is bonded in a 5-coordinate geometry to three Co and two Sn atoms. There are two shorter (2.90 Å) and one longer (3.09 Å) Tm–Co bond lengths. There are one shorter (3.17 Å) and one longer (3.59 Å) Tm–Sn bond lengths. In the third Tm site, Tm is bonded in a 4-coordinate geometry to three Co and one Sn atom. There are one shorter (2.70 Å) and two longer (2.85 Å) Tm–Co bond lengths. The Tm–Sn bond length is 3.35 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 2-coordinate geometry to eight Tm atoms. 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 2.25 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a cuboctahedral geometry to twelve Tm atoms. In the second Sn site, Sn is bonded in a distorted body-centered cubic geometry to eight Tm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm12Co5Bi by Materials Project

Tm12Co5Bi 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 5-coordinate geometry to four Co and one Bi atom. There are a spread of Tm–Co bond distances ranging from 2.84–3.19 Å. The Tm–Bi bond length is 3.56 Å. In the second Tm site, Tm is bonded in a 4-coordinate geometry to three Co and one Bi atom. There are one shorter (2.65 Å) and two longer (2.82 Å) Tm–Co bond lengths. The Tm–Bi bond length is 3.41 Å. In the third Tm site, Tm is bonded in a 4-coordinate geometry to three Co and one Bi atom. There are a spread of Tm–Co bond distances ranging from 2.65–3.31 Å. The Tm–Bi bond length is 3.36 Å. There are three 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 2.32 Å. In the second Co site, Co is bonded in a 2-coordinate geometry to eight Tm and one Co atom. The Co–Co bond length is 2.19 Å. In the third Co site, Co is bonded in a distorted body-centered cubic geometry to eight Tm atoms. Bi is bonded in a cuboctahedral geometry to twelve Tm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm10Ti6O27 by Materials Project

Tm10Ti6O27 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are sixteen inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tm–O bond distances ranging from 2.20–2.33 Å. In the second Tm3+ site, Tm3+ is bonded to seven O2- atoms to form distorted edge-sharing TmO7 hexagonal pyramids. There are a spread of Tm–O bond distances ranging from 2.17–2.48 Å. In the third Tm3+ site, Tm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tm–O bond distances ranging from 2.22–2.71 Å. In the fourth Tm3+ site, Tm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tm–O bond distances ranging from 2.10–2.39 Å. In the fifth Tm3+ site, Tm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tm–O bond distances ranging from 2.13–2.52 Å. In the sixth Tm3+ site, Tm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tm–O bond distances ranging from 2.16–2.84 Å. In the seventh Tm3+ site, Tm3+ is bonded to seven O2- atoms to form distorted TmO7 pentagonal bipyramids that share corners with two equivalent TiO6 octahedra and an edgeedge with one TmO7 hexagonal pyramid. The corner-sharing octahedral tilt angles are 46°. There are a spread of Tm–O bond distances ranging from 2.18–2.36 Å. In the eighth Tm3+ site, Tm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tm–O bond distances ranging from 2.12–2.33 Å. In the ninth Tm3+ site, Tm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging from 2.14–2.81 Å. In the tenth Tm3+ site, Tm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tm–O bond distances ranging from 2.13–2.43 Å. In the eleventh Tm3+ site, Tm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tm–O bond distances ranging from 2.20–2.53 Å. In the twelfth Tm3+ site, Tm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tm–O bond distances ranging from 2.19–2.58 Å. In the thirteenth Tm3+ site, Tm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tm–O bond distances ranging from 2.17–2.62 Å. In the fourteenth Tm3+ site, Tm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging from 2.17–2.80 Å. In the fifteenth Tm3+ site, Tm3+ is bonded in a 8-coordinate geometry to seven O2- atoms. There are a spread of Tm–O bond distances ranging from 2.17–2.56 Å. In the sixteenth Tm3+ site, Tm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tm–O bond distances ranging from 2.14–2.41 Å. There are eight inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three TiO6 octahedra and a cornercorner with one TmO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 31–54°. There are a spread of Ti–O bond distances ranging from 1.85–2.35 Å. In the second Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.85–2.37 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 25–59°. There are a spread of Ti–O bond distances ranging from 1.91–2.12 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 25–57°. There are a spread of Ti–O bond distances ranging from 1.87–2.05 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–50°. There are a spread of Ti–O bond distances ranging from 1.93–2.07 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–52°. There are a spread of Ti–O bond distances ranging from 1.91–2.05 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Ti–O bond distances ranging from 1.95–2.08 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–52°. There are a spread of Ti–O bond distances ranging from 1.85–2.13 Å. There are thirty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Tm3+ atoms to form OTm4 tetrahedra that share corners with fourteen OTm3Ti tetrahedra and an edgeedge with one OTm2Ti2 tetrahedra. In the second O2- site, O2- is bonded to three Tm3+ and one Ti4+ atom to form a mixture of distorted corner and edge-sharing OTm3Ti tetrahedra. In the third O2- site, O2- is bonded to three Tm3+ and one Ti4+ atom to form distorted OTm3Ti tetrahedra that share corners with nine OTm4 tetrahedra and edges with two OTm2Ti2 tetrahedra. In the fourth O2- site, O2- is bonded to three Tm3+ and one Ti4+ atom to form corner-sharing OTm3Ti tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Tm3+ and one Ti4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tm3+ and two equivalent Ti4+ atoms. In the seventh O2- site, O2- is bonded to three Tm3+ and one Ti4+ atom to form a mixture of corner and edge-sharing OTm3Ti tetrahedra. In the eighth O2- site, O2- is bonded to two Tm3+ and two equivalent Ti4+ atoms to form distorted corner-sharing OTm2Ti2 tetrahedra. In the ninth O2- site, O2- is bonded to four Tm3+ atoms to form a mixture of corner and edge-sharing OTm4 tetrahedra. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Tm3+ and one Ti4+ atom. In the eleventh O2- site, O2- is bonded to three Tm3+ and one Ti4+ atom to form OTm3Ti tetrahedra that share corners with seven OTm3Ti tetrahedra, an edgeedge with one OTm4 tetrahedra, and an edgeedge with one OTm2Ti2 trigonal pyramid. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tm3+ and two Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Tm3+ and one Ti4+ atom. In the fourteenth O2- site, O2- is bonded to two Tm3+ and two equivalent Ti4+ atoms to form a mixture of distorted corner and edge-sharing OTm2Ti2 trigonal pyramids. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Tm3+ and two Ti4+ atoms. In the sixteenth O2- site, O2- is bonded to two Tm3+ and two equivalent Ti4+ atoms to form a mixture of distorted corner and edge-sharing OTm2Ti2 tetrahedra. In the seventeenth O2- site, O2- is bonded to four Tm3+ atoms to form OTm4 tetrahedra that share corners with five OTm4 tetrahedra and edges with five OTm3Ti tetrahedra. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Tm3+ and two Ti4+ atoms. In the nineteenth O2- site, O2- is bonded to four Tm3+ atoms to form OTm4 tetrahedra that share corners with nine OTm3Ti tetrahedra, an edgeedge with one OTm4 tetrahedra, and an edgeedge with one OTm2Ti2 trigonal pyramid. In the twentieth O2- site, O2- is bonded to four Tm3+ atoms to form OTm4 tetrahedra that share corners with eight OTm4 tetrahedra and a cornercorner with one OTm2Ti2 trigonal pyramid. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Tm3+ and two Ti4+ atoms. In the twenty-second O2- site, O2- is bonded to three Tm3+ and one Ti4+ atom to form OTm3Ti tetrahedra that share corners with five OTm3Ti tetrahedra and an edgeedge with one OTm4 tetrahedra. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Tm3+ and two Ti4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Tm3+ and two equivalent Ti4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Tm3+ and two Ti4+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Tm3+ and two equivalent Ti4+ atoms. In the twenty-seventh O2- site, O2- is bonded to four Tm3+ atoms to form a mixture of corner and edge-sharing OTm4 tetrahedra. In the twenty-eighth O2- site, O2- is bonded to four Tm3+ atoms to form OTm4 tetrahedra that share corners with six OTm4 tetrahedra and an edgeedge with one OTm3Ti tetrahedra. In the twenty-ninth O2- site, O2- is bonded to four Tm3+ atoms to form OTm4 tetrahedra that share corners with four OTm4 tetrahedra and edges with three OTm2Ti2 tetrahedra. In the thirtieth O2- site, O2- is bonded to two Tm3+ and two Ti4+ atoms to form a mixture of distorted corner and edge-sharing OTm2Ti2 tetrahedra. In the thirty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tm3+ and two Ti4+ atoms. In the thirty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Tm3+ and two Ti4+ atoms. In the thirty-third O2- site, O2- is bonded in a trigonal planar geometry to one Tm3+ and two equivalent Ti4+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Tm3+ and two equivalent Ti4+ atoms. In the thirty-fifth O2- site, O2- is bonded to two equivalent Tm3+ and two Ti4+ atoms to form distorted OTm2Ti2 tetrahedra that share corners with five OTm3Ti tetrahedra and an edgeedge with one OTm4 tetrahedra. In the thirty-sixth O2- site, O2- is bonded to four Tm3+ atoms to form corner-sharing OTm4 tetrahedra. In the thirty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Tm3+ and one Ti4+ atom. In the thirty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tm3+ and two Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm5Zr3(Ni4As3)4 by Materials Project

Tm5Zr3(Ni4As3)4 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 8-coordinate geometry to ten Ni and six As atoms. There are a spread of Tm–Ni bond distances ranging from 3.02–3.33 Å. There are two shorter (2.95 Å) and four longer (3.00 Å) Tm–As bond lengths. In the second Tm site, Tm is bonded in a 6-coordinate geometry to nine Ni and six equivalent As atoms. There are six shorter (3.20 Å) and three longer (3.24 Å) Tm–Ni bond lengths. All Tm–As bond lengths are 2.96 Å. Zr is bonded in a 1-coordinate geometry to eight Ni and five As atoms. There are a spread of Zr–Ni bond distances ranging from 2.82–2.97 Å. There are one shorter (2.65 Å) and four longer (2.78 Å) Zr–As bond lengths. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a 4-coordinate geometry to two equivalent Tm, two equivalent Zr, and four As atoms. There are two shorter (2.33 Å) and two longer (2.43 Å) Ni–As bond lengths. In the second Ni site, Ni is bonded in a 4-coordinate geometry to three Tm, one Zr, and four As atoms. There are a spread of Ni–As bond distances ranging from 2.33–2.42 Å. In the third Ni site, Ni is bonded in a 4-coordinate geometry to three Tm, two equivalent Zr, and four As atoms. There are a spread of Ni–As bond distances ranging from 2.38–2.51 Å. In the fourth Ni site, Ni is bonded in a distorted trigonal planar geometry to six equivalent Tm and three equivalent As atoms. All Ni–As bond lengths are 2.25 Å. There are three inequivalent As sites. In the first As site, As is bonded in a 9-coordinate geometry to two equivalent Tm, one Zr, and six Ni atoms. In the second As site, As is bonded in a 9-coordinate geometry to four equivalent Tm and five Ni atoms. In the third As site, As is bonded in a 9-coordinate geometry to two equivalent Tm, two equivalent Zr, and five Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm2Al2Fe15 by Materials Project

Tm2Fe15Al2 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 6-coordinate geometry to eighteen Fe atoms. There are a spread of Tm–Fe bond distances ranging from 2.91–3.25 Å. In the second Tm site, Tm is bonded in a 8-coordinate geometry to eighteen Fe and two equivalent Al atoms. There are a spread of Tm–Fe bond distances ranging from 2.94–3.20 Å. Both Tm–Al bond lengths are 2.96 Å. There are seven inequivalent Fe sites. In the first Fe site, Fe is bonded to three Tm, eight Fe, and one Al atom to form a mixture of distorted corner, edge, and face-sharing FeTm3AlFe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.38–2.61 Å. The Fe–Al bond length is 2.61 Å. In the second Fe site, Fe is bonded to three Tm, eight Fe, and one Al atom to form a mixture of distorted corner, edge, and face-sharing FeTm3AlFe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.62 Å. The Fe–Al bond length is 2.61 Å. In the third Fe site, Fe is bonded to two equivalent Tm, eight Fe, and two equivalent Al atoms to form distorted FeTm2Al2Fe8 cuboctahedra that share corners with twenty-two FeTm3AlFe8 cuboctahedra, edges with ten FeTm2Al2Fe8 cuboctahedra, and faces with eighteen FeTm3AlFe8 cuboctahedra. All Fe–Fe bond lengths are 2.47 Å. Both Fe–Al bond lengths are 2.55 Å. In the fourth Fe site, Fe is bonded to two equivalent Tm, eight Fe, and two equivalent Al atoms to form a mixture of distorted corner, edge, and face-sharing FeTm2Al2Fe8 cuboctahedra. All Fe–Fe bond lengths are 2.47 Å. Both Fe–Al bond lengths are 2.55 Å. In the fifth Fe site, Fe is bonded to two Tm, eight Fe, and two equivalent Al atoms to form distorted FeTm2Al2Fe8 cuboctahedra that share corners with twenty-four FeTm3AlFe8 cuboctahedra, edges with five FeTm2Al2Fe8 cuboctahedra, and faces with twenty-one FeTm3AlFe8 cuboctahedra. There are one shorter (2.46 Å) and one longer (2.52 Å) Fe–Fe bond lengths. Both Fe–Al bond lengths are 2.79 Å. In the sixth Fe site, Fe is bonded to two Tm, eight Fe, and two equivalent Al atoms to form distorted FeTm2Al2Fe8 cuboctahedra that share corners with twenty-four FeTm3AlFe8 cuboctahedra, edges with five FeTm2Al2Fe8 cuboctahedra, and faces with twenty-one FeTm3AlFe8 cuboctahedra. There are one shorter (2.46 Å) and one longer (2.54 Å) Fe–Fe bond lengths. Both Fe–Al bond lengths are 2.81 Å. In the seventh Fe site, Fe is bonded to two Tm, eight Fe, and two equivalent Al atoms to form distorted FeTm2Al2Fe8 cuboctahedra that share corners with twenty-four FeTm3AlFe8 cuboctahedra, edges with five FeTm2Al2Fe8 cuboctahedra, and faces with twenty-one FeTm3AlFe8 cuboctahedra. Both Fe–Al bond lengths are 2.78 Å. Al is bonded in a 6-coordinate geometry to one Tm, twelve Fe, and one Al atom. The Al–Al bond length is 2.52 Å.

36 MATERIALS SCIENCE↗