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DOE OSTI2020

Materials Data on LiTm3 by Materials Project

LiTm3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li is bonded to twelve equivalent Tm atoms to form LiTm12 cuboctahedra that share corners with six equivalent LiTm12 cuboctahedra, corners with twelve equivalent TmLi4Tm8 cuboctahedra, edges with eighteen equivalent TmLi4Tm8 cuboctahedra, faces with eight equivalent LiTm12 cuboctahedra, and faces with twelve equivalent TmLi4Tm8 cuboctahedra. There are six shorter (3.37 Å) and six longer (3.45 Å) Li–Tm bond lengths. Tm is bonded to four equivalent Li and eight equivalent Tm atoms to form distorted TmLi4Tm8 cuboctahedra that share corners with four equivalent LiTm12 cuboctahedra, corners with fourteen equivalent TmLi4Tm8 cuboctahedra, edges with six equivalent LiTm12 cuboctahedra, edges with twelve equivalent TmLi4Tm8 cuboctahedra, faces with four equivalent LiTm12 cuboctahedra, and faces with sixteen equivalent TmLi4Tm8 cuboctahedra. There are a spread of Tm–Tm bond distances ranging from 3.39–3.48 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaTm by Materials Project

NaTm is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Na is bonded to six equivalent Na and six equivalent Tm atoms to form NaNa6Tm6 cuboctahedra that share corners with eighteen equivalent NaNa6Tm6 cuboctahedra, edges with six equivalent NaNa6Tm6 cuboctahedra, edges with twelve equivalent TmNa6Tm6 cuboctahedra, faces with eight equivalent NaNa6Tm6 cuboctahedra, and faces with twelve equivalent TmNa6Tm6 cuboctahedra. All Na–Na bond lengths are 3.43 Å. All Na–Tm bond lengths are 3.69 Å. Tm is bonded to six equivalent Na and six equivalent Tm atoms to form TmNa6Tm6 cuboctahedra that share corners with eighteen equivalent TmNa6Tm6 cuboctahedra, edges with six equivalent TmNa6Tm6 cuboctahedra, edges with twelve equivalent NaNa6Tm6 cuboctahedra, faces with eight equivalent TmNa6Tm6 cuboctahedra, and faces with twelve equivalent NaNa6Tm6 cuboctahedra. All Tm–Tm bond lengths are 3.43 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmTm3 by Materials Project

Tm3Sm is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Tm is bonded to eight equivalent Tm and four equivalent Sm atoms to form TmSm4Tm8 cuboctahedra that share corners with twelve equivalent TmSm4Tm8 cuboctahedra, edges with eight equivalent SmTm12 cuboctahedra, edges with sixteen equivalent TmSm4Tm8 cuboctahedra, faces with four equivalent SmTm12 cuboctahedra, and faces with fourteen equivalent TmSm4Tm8 cuboctahedra. All Tm–Tm bond lengths are 3.52 Å. All Tm–Sm bond lengths are 3.52 Å. Sm is bonded to twelve equivalent Tm atoms to form SmTm12 cuboctahedra that share corners with twelve equivalent SmTm12 cuboctahedra, edges with twenty-four equivalent TmSm4Tm8 cuboctahedra, faces with six equivalent SmTm12 cuboctahedra, and faces with twelve equivalent TmSm4Tm8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmZr by Materials Project

TmZr crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Tm is bonded to six equivalent Tm and six equivalent Zr atoms to form TmTm6Zr6 cuboctahedra that share corners with eighteen equivalent TmTm6Zr6 cuboctahedra, edges with six equivalent TmTm6Zr6 cuboctahedra, edges with twelve equivalent ZrTm6Zr6 cuboctahedra, faces with eight equivalent TmTm6Zr6 cuboctahedra, and faces with twelve equivalent ZrTm6Zr6 cuboctahedra. All Tm–Tm bond lengths are 3.39 Å. All Tm–Zr bond lengths are 3.30 Å. Zr is bonded to six equivalent Tm and six equivalent Zr atoms to form ZrTm6Zr6 cuboctahedra that share corners with eighteen equivalent ZrTm6Zr6 cuboctahedra, edges with six equivalent ZrTm6Zr6 cuboctahedra, edges with twelve equivalent TmTm6Zr6 cuboctahedra, faces with eight equivalent ZrTm6Zr6 cuboctahedra, and faces with twelve equivalent TmTm6Zr6 cuboctahedra. All Zr–Zr bond lengths are 3.39 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmTm3 by Materials Project

Tm3Sm is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tm is bonded to eight equivalent Tm and four equivalent Sm atoms to form TmSm4Tm8 cuboctahedra that share corners with four equivalent SmTm12 cuboctahedra, corners with fourteen equivalent TmSm4Tm8 cuboctahedra, edges with six equivalent SmTm12 cuboctahedra, edges with twelve equivalent TmSm4Tm8 cuboctahedra, faces with four equivalent SmTm12 cuboctahedra, and faces with sixteen equivalent TmSm4Tm8 cuboctahedra. There are a spread of Tm–Tm bond distances ranging from 3.47–3.61 Å. There are two shorter (3.49 Å) and two longer (3.59 Å) Tm–Sm bond lengths. Sm is bonded to twelve equivalent Tm atoms to form SmTm12 cuboctahedra that share corners with six equivalent SmTm12 cuboctahedra, corners with twelve equivalent TmSm4Tm8 cuboctahedra, edges with eighteen equivalent TmSm4Tm8 cuboctahedra, faces with eight equivalent SmTm12 cuboctahedra, and faces with twelve equivalent TmSm4Tm8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmMg5 by Materials Project

Mg5Tm is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to nine Mg and three equivalent Tm atoms to form MgTm3Mg9 cuboctahedra that share corners with eighteen MgTm3Mg9 cuboctahedra, edges with six equivalent TmTm6Mg6 cuboctahedra, edges with twelve MgTm3Mg9 cuboctahedra, faces with six equivalent TmTm6Mg6 cuboctahedra, and faces with fourteen MgTm3Mg9 cuboctahedra. There are three shorter (3.19 Å) and six longer (3.25 Å) Mg–Mg bond lengths. All Mg–Tm bond lengths are 3.37 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent TmTm6Mg6 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with eighteen MgTm3Mg9 cuboctahedra, a faceface with one TmTm6Mg6 cuboctahedra, and faces with nineteen MgTm3Mg9 cuboctahedra. There are three shorter (3.18 Å) and six longer (3.25 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgTm3Mg9 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgTm3Mg9 cuboctahedra. There are three shorter (3.18 Å) and six longer (3.25 Å) Mg–Mg bond lengths. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent TmTm6Mg6 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with eighteen MgTm3Mg9 cuboctahedra, a faceface with one TmTm6Mg6 cuboctahedra, and faces with nineteen MgTm3Mg9 cuboctahedra. There are three shorter (3.19 Å) and six longer (3.25 Å) Mg–Mg bond lengths. Tm is bonded to six equivalent Mg and six equivalent Tm atoms to form TmTm6Mg6 cuboctahedra that share corners with six equivalent TmTm6Mg6 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with six equivalent TmTm6Mg6 cuboctahedra, edges with twelve equivalent MgTm3Mg9 cuboctahedra, faces with six equivalent TmTm6Mg6 cuboctahedra, and faces with fourteen MgTm3Mg9 cuboctahedra. All Tm–Tm bond lengths are 3.25 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm6Al7Cu16 by Materials Project

Tm6Cu16Al7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tm is bonded in a 12-coordinate geometry to eight Cu and four equivalent Al atoms. There are four shorter (2.94 Å) and four longer (3.01 Å) Tm–Cu bond lengths. All Tm–Al bond lengths are 3.09 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Tm, six Cu, and three equivalent Al atoms. All Cu–Cu bond lengths are 2.67 Å. All Cu–Al bond lengths are 2.49 Å. In the second Cu site, Cu is bonded in a 7-coordinate geometry to three equivalent Tm, three equivalent Cu, and four Al atoms. There are one shorter (2.55 Å) and three longer (2.67 Å) Cu–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Tm and eight Cu atoms to form a mixture of distorted face and corner-sharing AlTm4Cu8 cuboctahedra. In the second Al site, Al is bonded in a body-centered cubic geometry to eight equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm3Mg by Materials Project

MgTm3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded to twelve equivalent Tm atoms to form MgTm12 cuboctahedra that share corners with six equivalent MgTm12 cuboctahedra, corners with twelve equivalent TmTm8Mg4 cuboctahedra, edges with eighteen equivalent TmTm8Mg4 cuboctahedra, faces with eight equivalent MgTm12 cuboctahedra, and faces with twelve equivalent TmTm8Mg4 cuboctahedra. There are six shorter (3.38 Å) and six longer (3.46 Å) Mg–Tm bond lengths. Tm is bonded to four equivalent Mg and eight equivalent Tm atoms to form TmTm8Mg4 cuboctahedra that share corners with four equivalent MgTm12 cuboctahedra, corners with fourteen equivalent TmTm8Mg4 cuboctahedra, edges with six equivalent MgTm12 cuboctahedra, edges with twelve equivalent TmTm8Mg4 cuboctahedra, faces with four equivalent MgTm12 cuboctahedra, and faces with sixteen equivalent TmTm8Mg4 cuboctahedra. There are a spread of Tm–Tm bond distances ranging from 3.41–3.50 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmMg2 by Materials Project

TmMg2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Mg is bonded in a 11-coordinate geometry to five equivalent Mg and six equivalent Tm atoms. There are three shorter (3.00 Å) and two longer (3.26 Å) Mg–Mg bond lengths. There are three shorter (3.41 Å) and three longer (3.42 Å) Mg–Tm bond lengths. Tm is bonded in a 12-coordinate geometry to twelve equivalent Mg and two equivalent Tm atoms. Both Tm–Tm bond lengths are 3.26 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmCd2 by Materials Project

TmCd2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Tm is bonded to two equivalent Tm and six equivalent Cd atoms to form TmTm2Cd6 hexagonal bipyramids that share corners with two equivalent TmTm2Cd6 hexagonal bipyramids, corners with six equivalent CdTm3Cd5 hexagonal bipyramids, edges with six equivalent TmTm2Cd6 hexagonal bipyramids, and edges with eighteen equivalent CdTm3Cd5 hexagonal bipyramids. Both Tm–Tm bond lengths are 3.20 Å. All Tm–Cd bond lengths are 3.12 Å. Cd is bonded to three equivalent Tm and five equivalent Cd atoms to form distorted CdTm3Cd5 hexagonal bipyramids that share corners with three equivalent TmTm2Cd6 hexagonal bipyramids, corners with five equivalent CdTm3Cd5 hexagonal bipyramids, edges with nine equivalent TmTm2Cd6 hexagonal bipyramids, and edges with fifteen equivalent CdTm3Cd5 hexagonal bipyramids. There are three shorter (3.14 Å) and two longer (3.20 Å) Cd–Cd bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmSi2Ni by Materials Project

TmNiSi2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tm is bonded in a 12-coordinate geometry to four equivalent Ni and ten Si atoms. All Tm–Ni bond lengths are 3.00 Å. There are a spread of Tm–Si bond distances ranging from 2.98–3.10 Å. Ni is bonded in a 9-coordinate geometry to four equivalent Tm and five Si atoms. There are a spread of Ni–Si bond distances ranging from 2.25–2.32 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six equivalent Tm, one Ni, and two equivalent Si atoms. Both Si–Si bond lengths are 2.36 Å. In the second Si site, Si is bonded in a 12-coordinate geometry to four equivalent Tm, four equivalent Ni, and four equivalent Si atoms. All Si–Si bond lengths are 2.77 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmCoSi2 by Materials Project

TmCoSi2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tm is bonded in a 4-coordinate geometry to four equivalent Co and ten Si atoms. All Tm–Co bond lengths are 3.04 Å. There are a spread of Tm–Si bond distances ranging from 3.00–3.12 Å. Co is bonded in a 9-coordinate geometry to four equivalent Tm and five Si atoms. There are one shorter (2.21 Å) and four longer (2.30 Å) Co–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six equivalent Tm, one Co, and two equivalent Si atoms. Both Si–Si bond lengths are 2.41 Å. In the second Si site, Si is bonded in a 12-coordinate geometry to four equivalent Tm and four equivalent Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm3Al by Materials Project

Tm3Al is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tm is bonded to eight equivalent Tm and four equivalent Al atoms to form distorted TmTm8Al4 cuboctahedra that share corners with four equivalent AlTm12 cuboctahedra, corners with fourteen equivalent TmTm8Al4 cuboctahedra, edges with six equivalent AlTm12 cuboctahedra, edges with twelve equivalent TmTm8Al4 cuboctahedra, faces with four equivalent AlTm12 cuboctahedra, and faces with sixteen equivalent TmTm8Al4 cuboctahedra. There are a spread of Tm–Tm bond distances ranging from 3.23–3.49 Å. There are two shorter (3.24 Å) and two longer (3.36 Å) Tm–Al bond lengths. Al is bonded to twelve equivalent Tm atoms to form AlTm12 cuboctahedra that share corners with six equivalent AlTm12 cuboctahedra, corners with twelve equivalent TmTm8Al4 cuboctahedra, edges with eighteen equivalent TmTm8Al4 cuboctahedra, faces with eight equivalent AlTm12 cuboctahedra, and faces with twelve equivalent TmTm8Al4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmAlCu4 by Materials Project

TmCu4Al crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Tm is bonded in a 6-coordinate geometry to fifteen Cu and three equivalent Al atoms. There are three shorter (2.95 Å) and twelve longer (3.26 Å) Tm–Cu bond lengths. All Tm–Al bond lengths are 2.95 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Tm, six equivalent Cu, and three equivalent Al atoms to form CuTm3Al3Cu6 cuboctahedra that share corners with nine equivalent AlTm3Cu9 cuboctahedra, corners with twelve equivalent CuTm4Al2Cu6 cuboctahedra, edges with six equivalent CuTm3Al3Cu6 cuboctahedra, faces with three equivalent AlTm3Cu9 cuboctahedra, and faces with twenty CuTm3Al3Cu6 cuboctahedra. All Cu–Cu bond lengths are 2.50 Å. All Cu–Al bond lengths are 2.95 Å. In the second Cu site, Cu is bonded to four equivalent Tm, six Cu, and two equivalent Al atoms to form distorted CuTm4Al2Cu6 cuboctahedra that share corners with four equivalent AlTm3Cu9 cuboctahedra, corners with twenty CuTm3Al3Cu6 cuboctahedra, edges with ten equivalent CuTm4Al2Cu6 cuboctahedra, faces with six equivalent AlTm3Cu9 cuboctahedra, and faces with sixteen CuTm3Al3Cu6 cuboctahedra. There are two shorter (2.55 Å) and two longer (2.57 Å) Cu–Cu bond lengths. Both Cu–Al bond lengths are 2.50 Å. Al is bonded to three equivalent Tm and nine Cu atoms to form distorted AlTm3Cu9 cuboctahedra that share corners with twenty-one CuTm3Al3Cu6 cuboctahedra, edges with six equivalent AlTm3Cu9 cuboctahedra, faces with two equivalent AlTm3Cu9 cuboctahedra, and faces with twenty-one CuTm3Al3Cu6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm4(TmS2)11 by Materials Project

Sm4(TmS2)11 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing TmS6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Tm–S bond distances ranging from 2.61–2.75 Å. In the second Tm3+ site, Tm3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing TmS6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Tm–S bond distances ranging from 2.63–2.74 Å. In the third Tm3+ site, Tm3+ is bonded to six S2- atoms to form TmS6 octahedra that share corners with three equivalent TmS6 octahedra, a cornercorner with one TmS7 pentagonal bipyramid, edges with four equivalent TmS6 octahedra, and edges with two equivalent TmS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of Tm–S bond distances ranging from 2.64–2.74 Å. In the fourth Tm3+ site, Tm3+ is bonded to seven S2- atoms to form distorted TmS7 pentagonal bipyramids that share corners with three TmS6 octahedra, edges with two equivalent TmS6 octahedra, and edges with four equivalent TmS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–50°. There are a spread of Tm–S bond distances ranging from 2.67–2.86 Å. In the fifth Tm3+ site, Tm3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing TmS6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Tm–S bond lengths are 2.71 Å. In the sixth Tm3+ site, Tm3+ is bonded to six S2- atoms to form TmS6 octahedra that share corners with three equivalent TmS6 octahedra, corners with two equivalent TmS7 pentagonal bipyramids, and edges with four TmS6 octahedra. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of Tm–S bond distances ranging from 2.64–2.76 Å. There are two inequivalent Sm+2.75+ sites. In the first Sm+2.75+ site, Sm+2.75+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.87–3.39 Å. In the second Sm+2.75+ site, Sm+2.75+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.87–3.02 Å. There are eleven inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Tm3+ and three Sm+2.75+ atoms to form distorted SSm3Tm2 trigonal bipyramids that share corners with four SSm2Tm3 square pyramids, corners with two equivalent SSm2Tm3 trigonal bipyramids, a cornercorner with one SSmTm3 trigonal pyramid, edges with three SSm2Tm3 square pyramids, and edges with five SSm3Tm2 trigonal bipyramids. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Tm3+ atoms. In the third S2- site, S2- is bonded to two equivalent Tm3+ and three Sm+2.75+ atoms to form distorted SSm3Tm2 trigonal bipyramids that share corners with six SSm2Tm3 square pyramids, corners with four equivalent STm4 trigonal pyramids, edges with two SSm2Tm3 square pyramids, edges with six SSm3Tm2 trigonal bipyramids, and edges with three SSmTm3 trigonal pyramids. In the fourth S2- site, S2- is bonded to three Tm3+ and two equivalent Sm+2.75+ atoms to form distorted SSm2Tm3 square pyramids that share corners with four SSm2Tm3 square pyramids, corners with two equivalent SSm3Tm2 trigonal bipyramids, corners with two equivalent SSmTm3 trigonal pyramids, edges with four SSm2Tm3 square pyramids, and edges with three SSm3Tm2 trigonal bipyramids. In the fifth S2- site, S2- is bonded to three Tm3+ and one Sm+2.75+ atom to form distorted SSmTm3 trigonal pyramids that share corners with four SSm2Tm3 square pyramids, corners with two SSm3Tm2 trigonal bipyramids, corners with five SSmTm3 trigonal pyramids, edges with three SSm2Tm3 square pyramids, and edges with two equivalent SSm3Tm2 trigonal bipyramids. In the sixth S2- site, S2- is bonded to four Tm3+ atoms to form distorted STm4 trigonal pyramids that share corners with five SSm3Tm2 trigonal bipyramids, corners with five SSmTm3 trigonal pyramids, edges with three SSm2Tm3 trigonal bipyramids, and edges with two equivalent STm4 trigonal pyramids. In the seventh S2- site, S2- is bonded to three Tm3+ and two equivalent Sm+2.75+ atoms to form distorted SSm2Tm3 trigonal bipyramids that share corners with two equivalent SSm2Tm3 square pyramids, corners with two equivalent SSm3Tm2 trigonal bipyramids, corners with two SSmTm3 trigonal pyramids, an edgeedge with one SSm2Tm3 square pyramid, edges with five SSm3Tm2 trigonal bipyramids, and edges with two equivalent STm4 trigonal pyramids. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to three Tm3+ and one Sm+2.75+ atom. In the ninth S2- site, S2- is bonded to three Tm3+ and two equivalent Sm+2.75+ atoms to form distorted SSm2Tm3 square pyramids that share corners with six SSm3Tm2 trigonal bipyramids, corners with two equivalent SSmTm3 trigonal pyramids, edges with four SSm2Tm3 square pyramids, edges with two SSm3Tm2 trigonal bipyramids, and an edgeedge with one SSmTm3 trigonal pyramid. In the tenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Tm3+ atoms. In the eleventh S2- site, S2- is bonded to three Tm3+ and two equivalent Sm+2.75+ atoms to form distorted SSm2Tm3 square pyramids that share corners with two equivalent SSm2Tm3 square pyramids, corners with four SSm3Tm2 trigonal bipyramids, edges with five SSm2Tm3 square pyramids, an edgeedge with one SSm3Tm2 trigonal bipyramid, and edges with two equivalent SSmTm3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmSnPt by Materials Project

TmPtSn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Tm is bonded in a 11-coordinate geometry to five Pt and six equivalent Sn atoms. There are four shorter (3.02 Å) and one longer (3.03 Å) Tm–Pt bond lengths. There are two shorter (3.20 Å) and four longer (3.32 Å) Tm–Sn bond lengths. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to three equivalent Tm and six equivalent Sn atoms. All Pt–Sn bond lengths are 2.78 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to six equivalent Tm and three equivalent Sn atoms. All Pt–Sn bond lengths are 2.81 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Tm and four Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiTmSn2 by Materials Project

LiTmSn2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Li is bonded in a 5-coordinate geometry to four equivalent Tm and five Sn atoms. All Li–Tm bond lengths are 3.37 Å. There are a spread of Li–Sn bond distances ranging from 2.45–2.67 Å. Tm is bonded in a 12-coordinate geometry to four equivalent Li and ten Sn atoms. There are a spread of Tm–Sn bond distances ranging from 3.32–3.61 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted single-bond geometry to one Li and six equivalent Tm atoms. In the second Sn site, Sn is bonded to four equivalent Li and four equivalent Tm atoms to form a mixture of face and edge-sharing SnLi4Tm4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmSnPd by Materials Project

TmPdSn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Tm is bonded in a 11-coordinate geometry to five Pd and six equivalent Sn atoms. There are four shorter (3.01 Å) and one longer (3.06 Å) Tm–Pd bond lengths. There are two shorter (3.20 Å) and four longer (3.30 Å) Tm–Sn bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to three equivalent Tm and six equivalent Sn atoms. All Pd–Sn bond lengths are 2.78 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Tm and three equivalent Sn atoms. All Pd–Sn bond lengths are 2.85 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Tm and four Pd atoms.

36 MATERIALS SCIENCE↗