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DOE OSTI2020

Materials Data on TmInAu by Materials Project

TmAuIn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Tm is bonded in a 11-coordinate geometry to five Au and six equivalent In atoms. There are four shorter (3.06 Å) and one longer (3.13 Å) Tm–Au bond lengths. There are two shorter (3.24 Å) and four longer (3.38 Å) Tm–In bond lengths. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to three equivalent Tm and six equivalent In atoms. All Au–In bond lengths are 2.82 Å. In the second Au site, Au is bonded in a 9-coordinate geometry to six equivalent Tm and three equivalent In atoms. All Au–In bond lengths are 2.90 Å. In is bonded in a 4-coordinate geometry to six equivalent Tm and four Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoTm3 by Materials Project

Tm3Ho is Magnesium-derived 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 Ho atoms to form TmHo4Tm8 cuboctahedra that share corners with four equivalent HoTm12 cuboctahedra, corners with fourteen equivalent TmHo4Tm8 cuboctahedra, edges with six equivalent HoTm12 cuboctahedra, edges with twelve equivalent TmHo4Tm8 cuboctahedra, faces with four equivalent HoTm12 cuboctahedra, and faces with sixteen equivalent TmHo4Tm8 cuboctahedra. There are a spread of Tm–Tm bond distances ranging from 3.46–3.57 Å. There are two shorter (3.46 Å) and two longer (3.56 Å) Tm–Ho bond lengths. Ho is bonded to twelve equivalent Tm atoms to form HoTm12 cuboctahedra that share corners with six equivalent HoTm12 cuboctahedra, corners with twelve equivalent TmHo4Tm8 cuboctahedra, edges with eighteen equivalent TmHo4Tm8 cuboctahedra, faces with eight equivalent HoTm12 cuboctahedra, and faces with twelve equivalent TmHo4Tm8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm5B2(O2F3)3 by Materials Project

Tm5B2(O2F3)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded in a 9-coordinate geometry to four O2- and five F1- atoms. There are a spread of Tm–O bond distances ranging from 2.32–2.55 Å. There are a spread of Tm–F bond distances ranging from 2.17–2.39 Å. In the second Tm3+ site, Tm3+ is bonded in a 8-coordinate geometry to three O2- and five F1- atoms. There are a spread of Tm–O bond distances ranging from 2.28–2.39 Å. There are a spread of Tm–F bond distances ranging from 2.20–2.49 Å. In the third Tm3+ site, Tm3+ is bonded in a 9-coordinate geometry to four O2- and five F1- atoms. There are two shorter (2.30 Å) and two longer (2.35 Å) Tm–O bond lengths. There are a spread of Tm–F bond distances ranging from 2.24–2.63 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Tm3+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Tm3+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Tm3+ and one B3+ atom. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to three Tm3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Tm3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Tm3+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Tm3+ atoms. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Tm3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmAlNi4 by Materials Project

TmNi4Al crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Tm is bonded in a 6-coordinate geometry to fifteen Ni and three equivalent Al atoms. There are three shorter (2.90 Å) and twelve longer (3.17 Å) Tm–Ni bond lengths. All Tm–Al bond lengths are 2.90 Å. There are two inequivalent Ni sites. In the first 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 nine equivalent AlTm3Ni9 cuboctahedra, corners with twelve equivalent NiTm4Al2Ni6 cuboctahedra, edges with six equivalent NiTm3Al3Ni6 cuboctahedra, faces with three equivalent AlTm3Ni9 cuboctahedra, and faces with twenty NiTm3Al3Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.40 Å. All Ni–Al bond lengths are 2.90 Å. In the second Ni site, Ni is bonded to four equivalent Tm, six Ni, and two equivalent Al atoms to form distorted NiTm4Al2Ni6 cuboctahedra that share corners with four equivalent AlTm3Ni9 cuboctahedra, corners with twenty NiTm3Al3Ni6 cuboctahedra, edges with ten equivalent NiTm4Al2Ni6 cuboctahedra, faces with six equivalent AlTm3Ni9 cuboctahedra, and faces with sixteen NiTm3Al3Ni6 cuboctahedra. There are two shorter (2.48 Å) and two longer (2.54 Å) Ni–Ni bond lengths. Both Ni–Al bond lengths are 2.42 Å. Al is bonded to three equivalent Tm and nine Ni atoms to form distorted AlTm3Ni9 cuboctahedra that share corners with twenty-one NiTm3Al3Ni6 cuboctahedra, edges with six equivalent AlTm3Ni9 cuboctahedra, faces with two equivalent AlTm3Ni9 cuboctahedra, and faces with twenty-one NiTm3Al3Ni6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KTmF4 by Materials Project

KTmF4 crystallizes in the trigonal P3_2 space group. The structure is three-dimensional. there are six inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.61–3.29 Å. In the second K1+ site, K1+ is bonded to eight F1- atoms to form distorted KF8 hexagonal bipyramids that share a cornercorner with one TmF7 pentagonal bipyramid, edges with two KF8 hexagonal bipyramids, and edges with six TmF7 pentagonal bipyramids. There are a spread of K–F bond distances ranging from 2.54–3.05 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.58–3.05 Å. In the fourth K1+ site, K1+ is bonded to eight F1- atoms to form distorted KF8 hexagonal bipyramids that share a cornercorner with one TmF7 pentagonal bipyramid, edges with two KF8 hexagonal bipyramids, and edges with six TmF7 pentagonal bipyramids. There are a spread of K–F bond distances ranging from 2.58–3.01 Å. In the fifth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.58–2.93 Å. In the sixth K1+ site, K1+ is bonded to eight F1- atoms to form distorted KF8 hexagonal bipyramids that share a cornercorner with one TmF7 pentagonal bipyramid, edges with two KF8 hexagonal bipyramids, and edges with six TmF7 pentagonal bipyramids. There are a spread of K–F bond distances ranging from 2.60–3.05 Å. There are six inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to seven F1- atoms to form TmF7 pentagonal bipyramids that share a cornercorner with one KF8 hexagonal bipyramid, corners with three equivalent TmF7 pentagonal bipyramids, edges with three KF8 hexagonal bipyramids, and an edgeedge with one TmF7 pentagonal bipyramid. There are a spread of Tm–F bond distances ranging from 2.12–2.28 Å. In the second Tm3+ site, Tm3+ is bonded to seven F1- atoms to form TmF7 pentagonal bipyramids that share corners with five TmF7 pentagonal bipyramids, edges with three KF8 hexagonal bipyramids, and an edgeedge with one TmF7 pentagonal bipyramid. There are a spread of Tm–F bond distances ranging from 2.18–2.25 Å. In the third Tm3+ site, Tm3+ is bonded to seven F1- atoms to form TmF7 pentagonal bipyramids that share a cornercorner with one KF8 hexagonal bipyramid, corners with three equivalent TmF7 pentagonal bipyramids, edges with three KF8 hexagonal bipyramids, and an edgeedge with one TmF7 pentagonal bipyramid. There are a spread of Tm–F bond distances ranging from 2.12–2.27 Å. In the fourth Tm3+ site, Tm3+ is bonded to seven F1- atoms to form TmF7 pentagonal bipyramids that share corners with five TmF7 pentagonal bipyramids, edges with three KF8 hexagonal bipyramids, and an edgeedge with one TmF7 pentagonal bipyramid. There are a spread of Tm–F bond distances ranging from 2.18–2.25 Å. In the fifth Tm3+ site, Tm3+ is bonded to seven F1- atoms to form TmF7 pentagonal bipyramids that share a cornercorner with one KF8 hexagonal bipyramid, corners with three equivalent TmF7 pentagonal bipyramids, edges with three KF8 hexagonal bipyramids, and an edgeedge with one TmF7 pentagonal bipyramid. There are a spread of Tm–F bond distances ranging from 2.12–2.27 Å. In the sixth Tm3+ site, Tm3+ is bonded to seven F1- atoms to form TmF7 pentagonal bipyramids that share corners with five TmF7 pentagonal bipyramids, edges with three KF8 hexagonal bipyramids, and an edgeedge with one TmF7 pentagonal bipyramid. There are a spread of Tm–F bond distances ranging from 2.17–2.25 Å. There are twenty-four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Tm3+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two K1+ and two Tm3+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two equivalent Tm3+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two Tm3+ atoms. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to two K1+ and two Tm3+ atoms. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to two K1+ and two Tm3+ atoms. In the seventh F1- site, F1- is bonded in a distorted linear geometry to one K1+ and two Tm3+ atoms. In the eighth F1- site, F1- is bonded in a 2-coordinate geometry to two K1+ and two equivalent Tm3+ atoms. In the ninth F1- site, F1- is bonded in a 2-coordinate geometry to two K1+ and two Tm3+ atoms. In the tenth F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Tm3+ atoms. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to one K1+ and two equivalent Tm3+ atoms. In the twelfth F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two Tm3+ atoms. In the thirteenth F1- site, F1- is bonded to three K1+ and one Tm3+ atom to form a mixture of edge and corner-sharing FK3Tm tetrahedra. In the fourteenth F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Tm3+ atoms. In the fifteenth F1- site, F1- is bonded to three K1+ and one Tm3+ atom to form a mixture of distorted edge and corner-sharing FK3Tm tetrahedra. In the sixteenth F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Tm3+ atoms. In the seventeenth F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Tm3+ atoms. In the eighteenth F1- site, F1- is bonded to three K1+ and one Tm3+ atom to form a mixture of distorted edge and corner-sharing FK3Tm tetrahedra. In the nineteenth F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Tm3+ atoms. In the twentieth F1- site, F1- is bonded to three K1+ and one Tm3+ atom to form a mixture of distorted edge and corner-sharing FK3Tm tetrahedra. In the twenty-first F1- site, F1- is bonded to three K1+ and one Tm3+ atom to form a mixture of distorted edge and corner-sharing FK3Tm tetrahedra. In the twenty-second F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Tm3+ atoms. In the twenty-third F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Tm3+ atoms. In the twenty-fourth F1- site, F1- is bonded to three K1+ and one Tm3+ atom to form a mixture of distorted edge and corner-sharing FK3Tm tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm3Sn by Materials Project

Tm3Sn is Uranium Silicide-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 Sn atoms to form distorted TmTm8Sn4 cuboctahedra that share corners with four equivalent SnTm12 cuboctahedra, corners with fourteen equivalent TmTm8Sn4 cuboctahedra, edges with six equivalent SnTm12 cuboctahedra, edges with twelve equivalent TmTm8Sn4 cuboctahedra, faces with four equivalent SnTm12 cuboctahedra, and faces with sixteen equivalent TmTm8Sn4 cuboctahedra. There are a spread of Tm–Tm bond distances ranging from 3.32–3.44 Å. There are two shorter (3.35 Å) and two longer (3.38 Å) Tm–Sn bond lengths. Sn is bonded to twelve equivalent Tm atoms to form SnTm12 cuboctahedra that share corners with six equivalent SnTm12 cuboctahedra, corners with twelve equivalent TmTm8Sn4 cuboctahedra, edges with eighteen equivalent TmTm8Sn4 cuboctahedra, faces with eight equivalent SnTm12 cuboctahedra, and faces with twelve equivalent TmTm8Sn4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm2S3 by Materials Project

Tm2S3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are six inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to seven S2- atoms to form distorted TmS7 pentagonal bipyramids that share corners with five TmS6 octahedra, edges with four TmS6 octahedra, edges with four equivalent TmS7 pentagonal bipyramids, and a faceface with one TmS6 octahedra. The corner-sharing octahedra tilt angles range from 32–49°. There are a spread of Tm–S bond distances ranging from 2.66–2.90 Å. In the second Tm3+ site, Tm3+ is bonded to six S2- atoms to form TmS6 octahedra that share corners with four TmS6 octahedra, corners with two TmS7 pentagonal bipyramids, edges with three TmS6 octahedra, and edges with four TmS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 14–63°. There are a spread of Tm–S bond distances ranging from 2.66–2.82 Å. In the third Tm3+ site, Tm3+ is bonded to seven S2- atoms to form distorted TmS7 pentagonal bipyramids that share corners with two TmS6 octahedra, corners with two equivalent TmS7 pentagonal bipyramids, edges with two equivalent TmS6 octahedra, edges with six TmS7 pentagonal bipyramids, and a faceface with one TmS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 33–34°. There are a spread of Tm–S bond distances ranging from 2.70–2.93 Å. In the fourth Tm3+ site, Tm3+ is bonded to six S2- atoms to form TmS6 octahedra that share corners with four TmS6 octahedra, corners with five TmS7 pentagonal bipyramids, edges with four equivalent TmS6 octahedra, and a faceface with one TmS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 63–67°. There are a spread of Tm–S bond distances ranging from 2.65–2.81 Å. In the fifth Tm3+ site, Tm3+ is bonded to seven S2- atoms to form distorted TmS7 pentagonal bipyramids that share corners with three TmS6 octahedra, corners with two equivalent TmS7 pentagonal bipyramids, edges with two equivalent TmS6 octahedra, edges with six TmS7 pentagonal bipyramids, and a faceface with one TmS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Tm–S bond distances ranging from 2.69–2.93 Å. In the sixth Tm3+ site, Tm3+ is bonded to six S2- atoms to form TmS6 octahedra that share corners with four TmS6 octahedra, corners with three TmS7 pentagonal bipyramids, edges with three TmS6 octahedra, and edges with four TmS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 14–67°. There are a spread of Tm–S bond distances ranging from 2.61–2.80 Å. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded to five Tm3+ atoms to form STm5 square pyramids that share a cornercorner with one STm4 tetrahedra, corners with seven STm4 trigonal pyramids, edges with two equivalent STm5 square pyramids, edges with two equivalent STm4 tetrahedra, edges with two equivalent STm5 trigonal bipyramids, and an edgeedge with one STm4 trigonal pyramid. In the second S2- site, S2- is bonded to four Tm3+ atoms to form distorted STm4 tetrahedra that share a cornercorner with one STm5 square pyramid, corners with two equivalent STm4 tetrahedra, corners with four equivalent STm5 trigonal bipyramids, corners with four STm4 trigonal pyramids, edges with two equivalent STm5 square pyramids, edges with two equivalent STm4 tetrahedra, and an edgeedge with one STm5 trigonal bipyramid. In the third S2- site, S2- is bonded to four Tm3+ atoms to form distorted STm4 trigonal pyramids that share corners with two equivalent STm5 square pyramids, a cornercorner with one STm4 tetrahedra, corners with two equivalent STm5 trigonal bipyramids, corners with eight STm4 trigonal pyramids, and edges with three equivalent STm5 trigonal bipyramids. In the fourth S2- site, S2- is bonded to four Tm3+ atoms to form distorted STm4 trigonal pyramids that share corners with two equivalent STm5 square pyramids, corners with three STm5 trigonal bipyramids, corners with six STm4 trigonal pyramids, an edgeedge with one STm5 square pyramid, edges with two equivalent STm5 trigonal bipyramids, and edges with two equivalent STm4 trigonal pyramids. In the fifth S2- site, S2- is bonded to four Tm3+ atoms to form STm4 trigonal pyramids that share a cornercorner with one STm5 square pyramid, corners with three equivalent STm4 tetrahedra, corners with two equivalent STm5 trigonal bipyramids, corners with two equivalent STm4 trigonal pyramids, edges with three equivalent STm5 trigonal bipyramids, and edges with two equivalent STm4 trigonal pyramids. In the sixth S2- site, S2- is bonded to five Tm3+ atoms to form distorted STm5 trigonal bipyramids that share corners with seven STm4 trigonal pyramids, edges with four equivalent STm5 trigonal bipyramids, and edges with six STm4 trigonal pyramids. In the seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Tm3+ atoms. In the eighth S2- site, S2- is bonded to five Tm3+ atoms to form distorted STm5 trigonal bipyramids that share corners with four equivalent STm4 tetrahedra, corners with five STm4 trigonal pyramids, edges with two equivalent STm5 square pyramids, an edgeedge with one STm4 tetrahedra, edges with two equivalent STm5 trigonal bipyramids, and edges with three equivalent STm4 trigonal pyramids. In the ninth S2- site, S2- is bonded to four Tm3+ atoms to form distorted STm4 trigonal pyramids that share corners with two equivalent STm5 square pyramids, corners with five STm5 trigonal bipyramids, corners with six STm4 trigonal pyramids, an edgeedge with one STm5 trigonal bipyramid, and edges with four STm4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm4BClO7 by Materials Project

Tm4BO7Cl crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four 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 2.20–2.32 Å. In the second Tm3+ site, Tm3+ is bonded in a 7-coordinate geometry to six O2- and one Cl1- atom. There are a spread of Tm–O bond distances ranging from 2.23–2.34 Å. The Tm–Cl bond length is 2.93 Å. In the third 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 2.23–2.74 Å. In the fourth Tm3+ site, Tm3+ is bonded in a 6-coordinate geometry to five O2- and one Cl1- atom. There are a spread of Tm–O bond distances ranging from 2.18–2.32 Å. The Tm–Cl bond length is 2.84 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Tm3+ atoms to form a mixture of distorted edge and corner-sharing OTm4 tetrahedra. In the second O2- site, O2- is bonded to four Tm3+ atoms to form a mixture of edge and corner-sharing OTm4 tetrahedra. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Tm3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Tm3+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Tm3+ and one B3+ atom. In the sixth O2- site, O2- is bonded to four Tm3+ atoms to form a mixture of distorted edge and corner-sharing OTm4 tetrahedra. In the seventh O2- site, O2- is bonded to four Tm3+ atoms to form a mixture of edge and corner-sharing OTm4 tetrahedra. Cl1- is bonded in a 2-coordinate geometry to two Tm3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm3Np by Materials Project

NpTm3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Np is bonded to twelve equivalent Tm atoms to form NpTm12 cuboctahedra that share corners with twelve equivalent NpTm12 cuboctahedra, edges with twenty-four equivalent TmTm8Np4 cuboctahedra, faces with six equivalent NpTm12 cuboctahedra, and faces with twelve equivalent TmTm8Np4 cuboctahedra. All Np–Tm bond lengths are 3.45 Å. Tm is bonded to four equivalent Np and eight equivalent Tm atoms to form TmTm8Np4 cuboctahedra that share corners with twelve equivalent TmTm8Np4 cuboctahedra, edges with eight equivalent NpTm12 cuboctahedra, edges with sixteen equivalent TmTm8Np4 cuboctahedra, faces with four equivalent NpTm12 cuboctahedra, and faces with fourteen equivalent TmTm8Np4 cuboctahedra. All Tm–Tm bond lengths are 3.45 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm2(Ga3Rh)3 by Materials Project

Tm2(RhGa3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tm is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Tm–Ga bond distances ranging from 3.01–3.13 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Rh–Ga bond distances ranging from 2.57–2.65 Å. In the second Rh site, Rh is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Rh–Ga bond distances ranging from 2.56–2.63 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Tm, two equivalent Rh, and six Ga atoms. There are four shorter (2.75 Å) and two longer (2.77 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 3-coordinate geometry to three equivalent Tm, three Rh, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.77–2.94 Å. In the third Ga site, Ga is bonded in a 3-coordinate geometry to two equivalent Tm, three Rh, and five Ga atoms. There are one shorter (2.80 Å) and two longer (2.81 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Tm, two equivalent Rh, and six Ga atoms. The Ga–Ga bond length is 2.75 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PmTm3 by Materials Project

Tm3Pm 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 Pm atoms to form TmPm4Tm8 cuboctahedra that share corners with twelve 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 equivalent TmPm4Tm8 cuboctahedra. All Tm–Tm bond lengths are 3.52 Å. All Tm–Pm bond lengths are 3.52 Å. Pm is bonded to twelve equivalent Tm atoms to form PmTm12 cuboctahedra that share corners with twelve equivalent PmTm12 cuboctahedra, edges with twenty-four equivalent TmPm4Tm8 cuboctahedra, faces with six equivalent PmTm12 cuboctahedra, and faces with twelve equivalent TmPm4Tm8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmGa3Os by Materials Project

TmOsGa3 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Tm is bonded in a 8-coordinate geometry to four equivalent Os and ten Ga atoms. All Tm–Os bond lengths are 3.20 Å. There are eight shorter (2.93 Å) and two longer (3.20 Å) Tm–Ga bond lengths. Os is bonded to four equivalent Tm and eight equivalent Ga atoms to form distorted OsTm4Ga8 cuboctahedra that share corners with four equivalent OsTm4Ga8 cuboctahedra, edges with four equivalent GaTm6 octahedra, and faces with eight equivalent OsTm4Ga8 cuboctahedra. All Os–Ga bond lengths are 2.66 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to six equivalent Tm atoms to form GaTm6 octahedra that share corners with six equivalent GaTm6 octahedra and edges with twelve equivalent OsTm4Ga8 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. In the second Ga site, Ga is bonded in a 6-coordinate geometry to three equivalent Tm and three equivalent Os atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm2PbS4 by Materials Project

Tm2PbS4 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Cmc2_1 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 47–61°. There are a spread of Tm–S bond distances ranging from 2.69–2.74 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 47–63°. There are a spread of Tm–S bond distances ranging from 2.69–2.73 Å. In the third 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 47–61°. There are a spread of Tm–S bond distances ranging from 2.67–2.74 Å. In the fourth 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 47–63°. There are a spread of Tm–S bond distances ranging from 2.68–2.73 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 octahedra tilt angles range from 47–61°. There are a spread of Tm–S bond distances ranging from 2.67–2.74 Å. In the sixth 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 49–61°. There are a spread of Tm–S bond distances ranging from 2.67–2.77 Å. There are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.86–3.70 Å. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.88–3.37 Å. In the third Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 3.00–3.54 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three Tm3+ and two equivalent Pb2+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Tm3+ and two equivalent Pb2+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Tm3+ and two equivalent Pb2+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three Tm3+ and two equivalent Pb2+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to three Tm3+ and two Pb2+ atoms. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to three Tm3+ and two equivalent Pb2+ atoms. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to three Tm3+ and two equivalent Pb2+ atoms. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to three Tm3+ and two equivalent Pb2+ atoms. In the ninth S2- site, S2- is bonded in a 3-coordinate geometry to three Tm3+ and two Pb2+ atoms. In the tenth S2- site, S2- is bonded in a distorted trigonal pyramidal geometry to three Tm3+ and one Pb2+ atom. In the eleventh S2- site, S2- is bonded in a 3-coordinate geometry to three Tm3+ and two Pb2+ atoms. In the twelfth S2- site, S2- is bonded in a 3-coordinate geometry to three Tm3+ and two equivalent Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm2(Ga3Ir)3 by Materials Project

Tm2(IrGa3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tm is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Tm–Ga bond distances ranging from 2.99–3.15 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Ir–Ga bond distances ranging from 2.56–2.66 Å. In the second Ir site, Ir is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Ir–Ga bond distances ranging from 2.55–2.65 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Tm, two equivalent Ir, and six Ga atoms. There are four shorter (2.73 Å) and two longer (2.75 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 3-coordinate geometry to three equivalent Tm, three Ir, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.76–2.94 Å. In the third Ga site, Ga is bonded in a 3-coordinate geometry to two equivalent Tm, three Ir, and five Ga atoms. There are two shorter (2.79 Å) and one longer (2.82 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Tm, two equivalent Ir, and six Ga atoms. The Ga–Ga bond length is 2.72 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmSnIr by Materials Project

TmIrSn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Tm is bonded in a 11-coordinate geometry to five Ir and six equivalent Sn atoms. There are four shorter (2.99 Å) and one longer (3.03 Å) Tm–Ir bond lengths. There are two shorter (3.16 Å) and four longer (3.28 Å) Tm–Sn bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to three equivalent Tm and six equivalent Sn atoms. All Ir–Sn bond lengths are 2.76 Å. In the second Ir site, Ir is bonded in a 9-coordinate geometry to six equivalent Tm and three equivalent Sn atoms. All Ir–Sn bond lengths are 2.81 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Tm and four Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmZnPd by Materials Project

TmPdZn 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 Zn atoms. There are four shorter (2.91 Å) and one longer (2.96 Å) Tm–Pd bond lengths. There are two shorter (3.11 Å) and four longer (3.21 Å) Tm–Zn 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 Zn atoms. All Pd–Zn bond lengths are 2.65 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Tm and three equivalent Zn atoms. All Pd–Zn bond lengths are 2.76 Å. Zn is bonded in a 4-coordinate geometry to six equivalent Tm and four Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm2SnAu2 by Materials Project

Tm2Au2Sn crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Tm is bonded in a 8-coordinate geometry to six Au and two equivalent Sn atoms. There are three shorter (3.01 Å) and three longer (3.02 Å) Tm–Au bond lengths. Both Tm–Sn bond lengths are 3.10 Å. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 6-coordinate geometry to six equivalent Tm atoms. In the second Au site, Au is bonded in a 6-coordinate geometry to six equivalent Tm atoms. Sn is bonded in a rectangular see-saw-like geometry to four equivalent Tm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm3Sc by Materials Project

Tm3Sc 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 Sc atoms to form TmTm8Sc4 cuboctahedra that share corners with four equivalent ScTm12 cuboctahedra, corners with fourteen equivalent TmTm8Sc4 cuboctahedra, edges with six equivalent ScTm12 cuboctahedra, edges with twelve equivalent TmTm8Sc4 cuboctahedra, faces with four equivalent ScTm12 cuboctahedra, and faces with sixteen equivalent TmTm8Sc4 cuboctahedra. There are a spread of Tm–Tm bond distances ranging from 3.41–3.53 Å. There are two shorter (3.38 Å) and two longer (3.49 Å) Tm–Sc bond lengths. Sc is bonded to twelve equivalent Tm atoms to form ScTm12 cuboctahedra that share corners with six equivalent ScTm12 cuboctahedra, corners with twelve equivalent TmTm8Sc4 cuboctahedra, edges with eighteen equivalent TmTm8Sc4 cuboctahedra, faces with eight equivalent ScTm12 cuboctahedra, and faces with twelve equivalent TmTm8Sc4 cuboctahedra.

36 MATERIALS SCIENCE↗