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DOE OSTI2020

Materials Data on Tm3V by Materials Project

Tm3V is alpha bismuth trifluoride 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 in a 4-coordinate geometry to four equivalent Tm and four equivalent V atoms. All Tm–Tm bond lengths are 3.25 Å. All Tm–V bond lengths are 3.25 Å. In the second Tm site, Tm is bonded to eight equivalent Tm and four equivalent V atoms to form TmTm8V4 cuboctahedra that share corners with four equivalent TmTm8V4 cuboctahedra, corners with eight equivalent VTm12 cuboctahedra, edges with eight equivalent TmTm8V4 cuboctahedra, faces with four equivalent TmTm8V4 cuboctahedra, and faces with six equivalent VTm12 cuboctahedra. All Tm–V bond lengths are 3.57 Å. V is bonded to twelve Tm atoms to form distorted VTm12 cuboctahedra that share corners with four equivalent VTm12 cuboctahedra, corners with eight equivalent TmTm8V4 cuboctahedra, edges with eight equivalent VTm12 cuboctahedra, faces with four equivalent VTm12 cuboctahedra, and faces with six equivalent TmTm8V4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrTm3 by Materials Project

Tm3Pr is beta Cu3Ti-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 Pr atoms to form TmPr4Tm8 cuboctahedra that share corners with twelve equivalent TmPr4Tm8 cuboctahedra, edges with eight equivalent PrTm12 cuboctahedra, edges with sixteen TmPr4Tm8 cuboctahedra, faces with four equivalent PrTm12 cuboctahedra, and faces with fourteen TmPr4Tm8 cuboctahedra. There are four shorter (3.55 Å) and four longer (3.56 Å) Tm–Tm bond lengths. All Tm–Pr bond lengths are 3.55 Å. In the second Tm site, Tm is bonded to eight equivalent Tm and four equivalent Pr atoms to form TmPr4Tm8 cuboctahedra that share corners with four equivalent TmPr4Tm8 cuboctahedra, corners with eight equivalent PrTm12 cuboctahedra, edges with twenty-four TmPr4Tm8 cuboctahedra, faces with six equivalent PrTm12 cuboctahedra, and faces with twelve TmPr4Tm8 cuboctahedra. All Tm–Pr bond lengths are 3.56 Å. Pr is bonded to twelve Tm atoms to form PrTm12 cuboctahedra that share corners with four equivalent PrTm12 cuboctahedra, corners with eight equivalent TmPr4Tm8 cuboctahedra, edges with eight equivalent PrTm12 cuboctahedra, edges with sixteen equivalent TmPr4Tm8 cuboctahedra, faces with four equivalent PrTm12 cuboctahedra, and faces with fourteen TmPr4Tm8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PmTm3 by Materials Project

Tm3Pm is beta Cu3Ti-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 Pm atoms to form TmPm4Tm8 cuboctahedra that share corners with twelve equivalent TmPm4Tm8 cuboctahedra, edges with eight equivalent PmTm12 cuboctahedra, edges with sixteen TmPm4Tm8 cuboctahedra, faces with four equivalent PmTm12 cuboctahedra, and faces with fourteen TmPm4Tm8 cuboctahedra. There are four shorter (3.53 Å) and four longer (3.54 Å) Tm–Tm bond lengths. All Tm–Pm bond lengths are 3.54 Å. In the second Tm site, Tm is bonded to eight equivalent Tm and four equivalent Pm atoms to form TmPm4Tm8 cuboctahedra that share corners with four equivalent TmPm4Tm8 cuboctahedra, corners with eight equivalent PmTm12 cuboctahedra, edges with twenty-four TmPm4Tm8 cuboctahedra, faces with six equivalent PmTm12 cuboctahedra, and faces with twelve TmPm4Tm8 cuboctahedra. All Tm–Pm bond lengths are 3.53 Å. Pm is bonded to twelve Tm atoms to form PmTm12 cuboctahedra that share corners with four equivalent PmTm12 cuboctahedra, corners with eight equivalent TmPm4Tm8 cuboctahedra, edges with eight equivalent PmTm12 cuboctahedra, edges with sixteen equivalent TmPm4Tm8 cuboctahedra, faces with four equivalent PmTm12 cuboctahedra, and faces with fourteen TmPm4Tm8 cuboctahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Tm3AlNi8 by Materials Project

Tm3Ni8Al 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 nine equivalent Ni and three equivalent Al atoms. There are six shorter (2.82 Å) and three longer (3.05 Å) Tm–Ni bond lengths. All Tm–Al bond lengths are 2.99 Å. In the second Tm site, Tm is bonded in a distorted hexagonal planar geometry to eighteen Ni atoms. There are six shorter (2.90 Å) and twelve longer (3.21 Å) Tm–Ni bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to five Tm, six Ni, and one Al atom to form distorted NiTm5AlNi6 cuboctahedra that share corners with two equivalent AlTm6Ni6 cuboctahedra, corners with fifteen equivalent NiTm5AlNi6 cuboctahedra, edges with eight equivalent NiTm5AlNi6 cuboctahedra, faces with three equivalent AlTm6Ni6 cuboctahedra, and faces with eleven equivalent NiTm5AlNi6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.45–2.55 Å. The Ni–Al bond length is 2.47 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Tm and six equivalent Ni atoms. In the third Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Tm and six equivalent Ni atoms. Al is bonded to six equivalent Tm and six equivalent Ni atoms to form distorted AlTm6Ni6 cuboctahedra that share corners with twelve equivalent NiTm5AlNi6 cuboctahedra, edges with six equivalent AlTm6Ni6 cuboctahedra, and faces with eighteen equivalent NiTm5AlNi6 cuboctahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Tm2Ga2Fe15 by Materials Project

Tm2Fe15Ga2 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 2.91–3.23 Å. In the second Tm site, Tm is bonded in a 8-coordinate geometry to eighteen Fe and two equivalent Ga atoms. There are a spread of Tm–Fe bond distances ranging from 2.93–3.20 Å. Both Tm–Ga bond lengths are 2.92 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Tm, eight Fe, and two equivalent Ga atoms to form FeTm2Ga2Fe8 cuboctahedra that share corners with fourteen FeTm2Ga2Fe8 cuboctahedra, edges with six equivalent FeTm3GaFe8 cuboctahedra, and faces with ten FeTm2Ga2Fe8 cuboctahedra. There are four shorter (2.44 Å) and four longer (2.47 Å) Fe–Fe bond lengths. Both Fe–Ga bond lengths are 2.56 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two Tm, eight Fe, and two equivalent Ga atoms. There are a spread of Fe–Fe bond distances ranging from 2.54–2.59 Å. Both Fe–Ga bond lengths are 2.86 Å. In the third Fe site, Fe is bonded to three Tm, eight Fe, and one Ga atom to form a mixture of distorted edge, face, and corner-sharing FeTm3GaFe8 cuboctahedra. Both Fe–Fe bond lengths are 2.40 Å. The Fe–Ga bond length is 2.62 Å. Ga is bonded in a 8-coordinate geometry to one Tm, twelve Fe, and one Ga atom. The Ga–Ga bond length is 2.53 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Tm3Ge by Materials Project

Tm3Ge 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 Ge atoms to form distorted TmTm8Ge4 cuboctahedra that share corners with twelve equivalent TmTm8Ge4 cuboctahedra, edges with eight equivalent TmTm8Ge4 cuboctahedra, edges with eight equivalent GeTm12 cuboctahedra, faces with four equivalent GeTm12 cuboctahedra, and faces with ten equivalent TmTm8Ge4 cuboctahedra. There are four shorter (3.14 Å) and four longer (3.38 Å) Tm–Tm bond lengths. All Tm–Ge bond lengths are 3.38 Å. In the second Tm site, Tm is bonded in a square co-planar geometry to eight equivalent Tm and four equivalent Ge atoms. All Tm–Ge bond lengths are 3.14 Å. Ge is bonded to twelve Tm atoms to form GeTm12 cuboctahedra that share corners with four equivalent GeTm12 cuboctahedra, edges with eight equivalent GeTm12 cuboctahedra, edges with sixteen equivalent TmTm8Ge4 cuboctahedra, faces with four equivalent GeTm12 cuboctahedra, and faces with eight equivalent TmTm8Ge4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm2Fe15Si2 by Materials Project

Tm2Fe15Si2 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 2.87–3.23 Å. In the second Tm site, Tm is bonded in a 8-coordinate geometry to eighteen Fe and two equivalent Si atoms. There are a spread of Tm–Fe bond distances ranging from 2.91–3.17 Å. Both Tm–Si bond lengths are 2.94 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Tm, eight Fe, and two equivalent Si atoms to form distorted FeTm2Fe8Si2 cuboctahedra that share corners with fourteen FeTm2Fe8Si2 cuboctahedra, edges with six equivalent FeTm3Fe8Si cuboctahedra, and faces with ten FeTm2Fe8Si2 cuboctahedra. There are four shorter (2.40 Å) and four longer (2.46 Å) Fe–Fe bond lengths. Both Fe–Si bond lengths are 2.54 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two Tm, eight Fe, and two equivalent Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.50–2.57 Å. Both Fe–Si bond lengths are 2.82 Å. In the third Fe site, Fe is bonded to three Tm, eight Fe, and one Si atom to form a mixture of distorted edge, corner, and face-sharing FeTm3Fe8Si cuboctahedra. Both Fe–Fe bond lengths are 2.40 Å. The Fe–Si bond length is 2.57 Å. Si is bonded in a 8-coordinate geometry to one Tm, twelve Fe, and one Si atom. The Si–Si bond length is 2.46 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeTm3 by Materials Project

Tm3Ce is beta Cu3Ti-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 Ce atoms to form TmCe4Tm8 cuboctahedra that share corners with twelve equivalent TmCe4Tm8 cuboctahedra, edges with eight equivalent CeTm12 cuboctahedra, edges with sixteen TmCe4Tm8 cuboctahedra, faces with four equivalent CeTm12 cuboctahedra, and faces with fourteen TmCe4Tm8 cuboctahedra. There are four shorter (3.48 Å) and four longer (3.49 Å) Tm–Tm bond lengths. All Tm–Ce bond lengths are 3.48 Å. In the second Tm site, Tm is bonded to eight equivalent Tm and four equivalent Ce atoms to form TmCe4Tm8 cuboctahedra that share corners with four equivalent TmCe4Tm8 cuboctahedra, corners with eight equivalent CeTm12 cuboctahedra, edges with twenty-four TmCe4Tm8 cuboctahedra, faces with six equivalent CeTm12 cuboctahedra, and faces with twelve TmCe4Tm8 cuboctahedra. All Tm–Ce bond lengths are 3.49 Å. Ce is bonded to twelve Tm atoms to form CeTm12 cuboctahedra that share corners with four equivalent CeTm12 cuboctahedra, corners with eight equivalent TmCe4Tm8 cuboctahedra, edges with eight equivalent CeTm12 cuboctahedra, edges with sixteen equivalent TmCe4Tm8 cuboctahedra, faces with four equivalent CeTm12 cuboctahedra, and faces with fourteen TmCe4Tm8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm2CoGe2 by Materials Project

Tm2CoGe2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 8-coordinate geometry to two equivalent Co and six Ge atoms. Both Tm–Co bond lengths are 3.06 Å. There are a spread of Tm–Ge bond distances ranging from 2.86–3.02 Å. In the second Tm site, Tm is bonded in a 11-coordinate geometry to four equivalent Co and seven Ge atoms. There are one shorter (2.92 Å) and three longer (3.04 Å) Tm–Co bond lengths. There are a spread of Tm–Ge bond distances ranging from 2.89–3.13 Å. Co is bonded in a 10-coordinate geometry to six Tm and four Ge atoms. There are a spread of Co–Ge bond distances ranging from 2.36–2.57 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to seven Tm, one Co, and one Ge atom. The Ge–Ge bond length is 2.64 Å. In the second Ge site, Ge is bonded in a 10-coordinate geometry to six Tm, three equivalent Co, and one Ge atom. The Ge–Ge bond length is 2.80 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmMg5 by Materials Project

Mg5Tm is Magnesium-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eight equivalent TmTm2Mg10 cuboctahedra, edges with ten MgTm4Mg8 cuboctahedra, faces with two equivalent TmTm2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.20–3.27 Å. In the second Mg site, Mg is bonded to eight Mg and four equivalent Tm atoms to form MgTm4Mg8 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with four equivalent TmTm2Mg10 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, faces with four equivalent TmTm2Mg10 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.22–3.34 Å. All Mg–Tm bond lengths are 3.27 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Tm atoms to form MgTm2Mg10 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with six equivalent TmTm2Mg10 cuboctahedra, and faces with fourteen MgMg12 cuboctahedra. There are two shorter (3.22 Å) and four longer (3.27 Å) Mg–Mg bond lengths. Both Mg–Tm bond lengths are 3.33 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Tm atoms to form MgTm2Mg10 cuboctahedra that share corners with six equivalent TmTm2Mg10 cuboctahedra, corners with twelve MgTm2Mg10 cuboctahedra, edges with three equivalent TmTm2Mg10 cuboctahedra, edges with fifteen MgMg12 cuboctahedra, faces with two equivalent TmTm2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are two shorter (3.16 Å) and two longer (3.22 Å) Mg–Mg bond lengths. Both Mg–Tm bond lengths are 3.28 Å. In the fifth Mg site, Mg is bonded to ten Mg and two equivalent Tm atoms to form MgTm2Mg10 cuboctahedra that share corners with six equivalent TmTm2Mg10 cuboctahedra, corners with twelve MgTm2Mg10 cuboctahedra, edges with three equivalent TmTm2Mg10 cuboctahedra, edges with fifteen MgTm4Mg8 cuboctahedra, faces with two equivalent TmTm2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.22 Å. Both Mg–Tm bond lengths are 3.33 Å. Tm is bonded to ten Mg and two equivalent Tm atoms to form TmTm2Mg10 cuboctahedra that share corners with six equivalent TmTm2Mg10 cuboctahedra, corners with twelve MgTm2Mg10 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with four equivalent TmTm2Mg10 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. Both Tm–Tm bond lengths are 3.22 Å.

36 MATERIALS SCIENCE↗
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Materials Data on TmMnSn2 by Materials Project

TmMnSn2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 8-coordinate geometry to eight Sn atoms. There are a spread of Tm–Sn bond distances ranging from 3.06–3.32 Å. In the second Tm site, Tm is bonded to seven Sn atoms to form a mixture of distorted corner and edge-sharing TmSn7 pentagonal bipyramids. There are a spread of Tm–Sn bond distances ranging from 3.02–3.27 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 12-coordinate geometry to six Sn atoms. There are a spread of Mn–Sn bond distances ranging from 2.73–2.87 Å. In the second Mn site, Mn is bonded in a 12-coordinate geometry to six Sn atoms. There are a spread of Mn–Sn bond distances ranging from 2.79–2.85 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 2-coordinate geometry to four equivalent Tm and two equivalent Mn atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to six Tm and two equivalent Mn atoms. In the third Sn site, Sn is bonded in a 6-coordinate geometry to two equivalent Tm and four Mn atoms. In the fourth Sn site, Sn is bonded in a 9-coordinate geometry to five Tm and four Mn atoms. In the fifth Sn site, Sn is bonded in a 7-coordinate geometry to three Tm, three Mn, and one Sn atom. The Sn–Sn bond length is 2.93 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm3Ga2Ge3 by Materials Project

Tm3Ga2Ge3 crystallizes in the tetragonal I4cm 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 three equivalent Ga and five Ge atoms. There are one shorter (2.98 Å) and two longer (3.09 Å) Tm–Ga bond lengths. There are three shorter (2.92 Å) and two longer (3.12 Å) Tm–Ge bond lengths. In the second Tm site, Tm is bonded in a 2-coordinate geometry to four equivalent Ga and six Ge atoms. All Tm–Ga bond lengths are 3.10 Å. There are a spread of Tm–Ge bond distances ranging from 2.71–3.05 Å. Ga is bonded in a 8-coordinate geometry to five Tm and three equivalent Ge atoms. There are two shorter (2.64 Å) and one longer (2.75 Å) Ga–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded to six Tm atoms to form corner-sharing GeTm6 octahedra. The corner-sharing octahedra tilt angles range from 0–39°. In the second Ge site, Ge is bonded in a 8-coordinate geometry to five Tm and three equivalent Ga atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Tm5Tl3 by Materials Project

Tm5Tl3 crystallizes in the orthorhombic Cmcm 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 Tl atoms. All Tm–Tl bond lengths are 3.17 Å. In the second Tm site, Tm is bonded in a 3-coordinate geometry to five Tl atoms. There are a spread of Tm–Tl bond distances ranging from 3.12–3.62 Å. In the third Tm site, Tm is bonded in a 3-coordinate geometry to five Tl atoms. There are a spread of Tm–Tl bond distances ranging from 3.10–3.62 Å. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded in a 9-coordinate geometry to nine Tm atoms. In the second Tl site, Tl is bonded in a 9-coordinate geometry to nine Tm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm3Ge3Ru2 by Materials Project

Tm3Ru2Ge3 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 2-coordinate geometry to four equivalent Ru and six Ge atoms. There are a spread of Tm–Ru bond distances ranging from 3.08–3.13 Å. There are a spread of Tm–Ge bond distances ranging from 2.97–3.12 Å. In the second Tm site, Tm is bonded in a 9-coordinate geometry to four equivalent Ru and five Ge atoms. All Tm–Ru bond lengths are 3.21 Å. There are a spread of Tm–Ge bond distances ranging from 2.91–3.29 Å. Ru is bonded in a 10-coordinate geometry to six Tm and four Ge atoms. There are a spread of Ru–Ge bond distances ranging from 2.44–2.67 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to five Tm, three equivalent Ru, and one Ge atom. The Ge–Ge bond length is 2.69 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to seven Tm and two equivalent Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm3Ga9Pt2 by Materials Project

Tm3Pt2Ga9 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 TmGa12 cuboctahedra that share edges with two equivalent GaTm4Ga4Pt4 cuboctahedra and faces with two equivalent TmGa12 cuboctahedra. There are eight shorter (3.12 Å) and four longer (3.26 Å) Tm–Ga bond lengths. In the second Tm site, Tm is bonded in a 12-coordinate geometry to two equivalent Pt and twelve Ga atoms. Both Tm–Pt bond lengths are 3.04 Å. There are a spread of Tm–Ga bond distances ranging from 3.08–3.50 Å. Pt is bonded in a 10-coordinate geometry to two equivalent Tm and eight Ga atoms. There are a spread of Pt–Ga bond distances ranging from 2.58–2.87 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Tm, four equivalent Pt, and four equivalent Ga atoms to form GaTm4Ga4Pt4 cuboctahedra that share edges with two equivalent TmGa12 cuboctahedra and faces with two equivalent GaTm4Ga4Pt4 cuboctahedra. All Ga–Ga bond lengths are 2.72 Å. In the second Ga site, Ga is bonded in a 1-coordinate geometry to four Tm, one Pt, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.55–2.66 Å. In the third Ga site, Ga is bonded in a 2-coordinate geometry to four Tm, two equivalent Pt, and four Ga atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Tm3Ga8Ir3 by Materials Project

Tm3Ir3Ga8 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 (3.25 Å) Tm–Ga bond lengths. In the second Tm site, Tm is bonded in a 12-coordinate geometry to four Ir and eight Ga atoms. There are two shorter (2.96 Å) and two longer (2.98 Å) Tm–Ir bond lengths. There are four shorter (3.03 Å) and four longer (3.16 Å) Tm–Ga bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to four equivalent Tm and four equivalent Ga atoms. All Ir–Ga bond lengths are 2.62 Å. In the second Ir site, Ir is bonded in a 8-coordinate geometry to two equivalent Tm and six Ga atoms. There are two shorter (2.56 Å) and four longer (2.60 Å) Ir–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 Ir, and three equivalent Ga atoms. There are two shorter (2.67 Å) and one longer (2.68 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 1-coordinate geometry to four Tm, one Ir, and four Ga atoms. The Ga–Ga bond length is 2.53 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Tm12Fe2Pb3 by Materials Project

Tm12Fe2Pb3 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 one Fe and three Pb atoms. The Tm–Fe bond length is 2.92 Å. There are a spread of Tm–Pb bond distances ranging from 3.15–3.79 Å. In the second Tm site, Tm is bonded in a 4-coordinate geometry to two equivalent Fe and two equivalent Pb atoms. Both Tm–Fe bond lengths are 2.82 Å. Both Tm–Pb bond lengths are 3.50 Å. Fe is bonded in a 9-coordinate geometry to eight Tm and one Fe atom. The Fe–Fe bond length is 2.42 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded to twelve Tm atoms to form a mixture of distorted corner and face-sharing PbTm12 cuboctahedra. In the second Pb site, Pb is bonded in a body-centered cubic geometry to eight equivalent Tm atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Tm3AlNi8 by Materials Project

Tm3Ni8Al 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 twelve Ni atoms. There are a spread of Tm–Ni bond distances ranging from 2.85–3.03 Å. In the second Tm site, Tm is bonded in a 6-coordinate geometry to fifteen Ni and three equivalent Al atoms. There are three shorter (2.89 Å) and twelve longer (3.19 Å) Tm–Ni bond lengths. All Tm–Al bond lengths are 2.89 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to five Tm, six Ni, and one Al atom to form distorted NiTm5AlNi6 cuboctahedra that share corners with two equivalent AlTm3Ni9 cuboctahedra, corners with nineteen NiTm5AlNi6 cuboctahedra, edges with eight equivalent NiTm5AlNi6 cuboctahedra, faces with three equivalent AlTm3Ni9 cuboctahedra, and faces with seventeen NiTm5AlNi6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.45–2.52 Å. The Ni–Al bond length is 2.44 Å. In the second Ni site, Ni is bonded to three equivalent Tm, six equivalent Ni, and three equivalent Al atoms to form NiTm3Al3Ni6 cuboctahedra that share corners with three equivalent AlTm3Ni9 cuboctahedra, corners with twelve equivalent NiTm5AlNi6 cuboctahedra, edges with six equivalent NiTm3Al3Ni6 cuboctahedra, faces with three equivalent AlTm3Ni9 cuboctahedra, and faces with twenty NiTm5AlNi6 cuboctahedra. All Ni–Al bond lengths are 2.89 Å. In the third Ni site, Ni is bonded to six equivalent Tm and six equivalent Ni atoms to form NiTm6Ni6 cuboctahedra that share corners with six equivalent AlTm3Ni9 cuboctahedra, corners with twelve equivalent NiTm5AlNi6 cuboctahedra, edges with six equivalent NiTm6Ni6 cuboctahedra, and faces with twenty NiTm5AlNi6 cuboctahedra. Al is bonded to three equivalent Tm and nine Ni atoms to form distorted AlTm3Ni9 cuboctahedra that share corners with twenty-one NiTm5AlNi6 cuboctahedra, edges with six equivalent AlTm3Ni9 cuboctahedra, and faces with twenty-one NiTm5AlNi6 cuboctahedra.

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