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DOE OSTI2020

Materials Data on TmInAg2 by Materials Project

TmAg2In is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tm is bonded in a body-centered cubic geometry to eight equivalent Ag and six equivalent In atoms. All Tm–Ag bond lengths are 3.02 Å. All Tm–In bond lengths are 3.49 Å. Ag is bonded in a body-centered cubic geometry to four equivalent Tm and four equivalent In atoms. All Ag–In bond lengths are 3.02 Å. In is bonded in a distorted body-centered cubic geometry to six equivalent Tm and eight equivalent Ag atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiTm2Cl5 by Materials Project

LiTm2Cl5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li is bonded to six Cl atoms to form corner-sharing LiCl6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Li–Cl bond distances ranging from 2.41–2.81 Å. Tm is bonded in a 7-coordinate geometry to seven Cl atoms. There are a spread of Tm–Cl bond distances ranging from 2.56–3.17 Å. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded to four equivalent Tm atoms to form distorted ClTm4 trigonal pyramids that share corners with eight equivalent ClLiTm3 tetrahedra, edges with two equivalent ClLiTm3 tetrahedra, and edges with two equivalent ClTm4 trigonal pyramids. In the second Cl site, Cl is bonded in a 4-coordinate geometry to two equivalent Li and two equivalent Tm atoms. In the third Cl site, Cl is bonded to one Li and three equivalent Tm atoms to form distorted ClLiTm3 tetrahedra that share corners with three equivalent ClLiTm3 tetrahedra, corners with four equivalent ClTm4 trigonal pyramids, edges with two equivalent ClLiTm3 tetrahedra, and an edgeedge with one ClTm4 trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm2Pd2Pb by Materials Project

Tm2Pd2Pb crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Tm is bonded in a 6-coordinate geometry to six equivalent Pd and four equivalent Pb atoms. There are two shorter (2.89 Å) and four longer (2.95 Å) Tm–Pd bond lengths. All Tm–Pb bond lengths are 3.43 Å. Pd is bonded in a 6-coordinate geometry to six equivalent Tm and two equivalent Pb atoms. Both Pd–Pb bond lengths are 3.13 Å. Pb is bonded to eight equivalent Tm and four equivalent Pd atoms to form a mixture of distorted face and corner-sharing PbTm8Pd4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmMn6(GaSn2)2 by Materials Project

TmMn6Sn4Ga2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Tm is bonded to six equivalent Ga and two equivalent Sn atoms to form distorted edge-sharing TmGa6Sn2 hexagonal bipyramids. All Tm–Ga bond lengths are 3.09 Å. Both Tm–Sn bond lengths are 2.91 Å. Mn is bonded in a 12-coordinate geometry to two equivalent Ga and four Sn atoms. Both Mn–Ga bond lengths are 2.58 Å. There are two shorter (2.79 Å) and two longer (2.81 Å) Mn–Sn bond lengths. Ga is bonded in a 9-coordinate geometry to three equivalent Tm and six equivalent Mn atoms. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to one Tm, six equivalent Mn, and one Sn atom. The Sn–Sn bond length is 2.96 Å. In the second Sn site, Sn is bonded in a 6-coordinate geometry to six equivalent Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmInCu2 by Materials Project

TmCu2In is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tm is bonded in a body-centered cubic geometry to eight equivalent Cu and six equivalent In atoms. All Tm–Cu bond lengths are 2.85 Å. All Tm–In bond lengths are 3.29 Å. Cu is bonded in a body-centered cubic geometry to four equivalent Tm and four equivalent In atoms. All Cu–In bond lengths are 2.85 Å. In is bonded in a distorted body-centered cubic geometry to six equivalent Tm and eight equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmAgSn by Materials Project

TmAgSn crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Tm is bonded in a 12-coordinate geometry to six equivalent Ag and six equivalent Sn atoms. There are three shorter (3.04 Å) and three longer (3.58 Å) Tm–Ag bond lengths. There are three shorter (3.17 Å) and three longer (3.40 Å) Tm–Sn bond lengths. Ag is bonded in a 10-coordinate geometry to six equivalent Tm and four equivalent Sn atoms. There are three shorter (2.81 Å) and one longer (2.97 Å) Ag–Sn bond lengths. Sn is bonded in a 10-coordinate geometry to six equivalent Tm and four equivalent Ag atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YTmO3 by Materials Project

TmYO3 is Spinel-like structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are five inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to six O2- atoms to form distorted TmO6 octahedra that share corners with three TmO6 octahedra, corners with three YO6 octahedra, an edgeedge with one TmO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Tm–O bond distances ranging from 2.22–2.32 Å. In the second Tm3+ site, Tm3+ is bonded to six O2- atoms to form distorted TmO6 octahedra that share a cornercorner with one TmO6 octahedra, corners with five YO6 octahedra, edges with three TmO6 octahedra, and edges with three YO6 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Tm–O bond distances ranging from 2.22–2.32 Å. In the third Tm3+ site, Tm3+ is bonded to six O2- atoms to form distorted TmO6 octahedra that share corners with two equivalent TmO6 octahedra, corners with four YO6 octahedra, edges with two equivalent YO6 octahedra, and edges with four TmO6 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Tm–O bond distances ranging from 2.23–2.32 Å. In the fourth Tm3+ site, Tm3+ is bonded to six O2- atoms to form distorted TmO6 octahedra that share corners with two equivalent YO6 octahedra, corners with four TmO6 octahedra, edges with two equivalent TmO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Tm–O bond distances ranging from 2.23–2.31 Å. In the fifth Tm3+ site, Tm3+ is bonded to six O2- atoms to form distorted TmO6 octahedra that share corners with three TmO6 octahedra, corners with three YO6 octahedra, edges with three TmO6 octahedra, and edges with three YO6 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Tm–O bond distances ranging from 2.22–2.32 Å. There are five inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with two YO6 octahedra, corners with four TmO6 octahedra, edges with two YO6 octahedra, and edges with four TmO6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are four shorter (2.29 Å) and two longer (2.30 Å) Y–O bond lengths. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with three TmO6 octahedra, corners with three YO6 octahedra, edges with three TmO6 octahedra, and edges with three YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Y–O bond distances ranging from 2.25–2.35 Å. In the third Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with two equivalent YO6 octahedra, corners with four TmO6 octahedra, edges with two equivalent TmO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Y–O bond distances ranging from 2.26–2.34 Å. In the fourth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with two equivalent TmO6 octahedra, corners with four YO6 octahedra, edges with two equivalent YO6 octahedra, and edges with four TmO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Y–O bond distances ranging from 2.26–2.36 Å. In the fifth Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with two YO6 octahedra, corners with four TmO6 octahedra, edges with two YO6 octahedra, and edges with four TmO6 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are four shorter (2.29 Å) and two longer (2.30 Å) Y–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to one Tm3+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing OY3Tm trigonal pyramids. In the second O2- site, O2- is bonded to three Tm3+ and one Y3+ atom to form distorted OYTm3 trigonal pyramids that share a cornercorner with one OY3Tm tetrahedra, corners with eleven OY3Tm trigonal pyramids, and edges with four OY2Tm2 trigonal pyramids. In the third O2- site, O2- is bonded to two Tm3+ and two Y3+ atoms to form distorted OY2Tm2 trigonal pyramids that share corners with two equivalent OY3Tm tetrahedra, corners with ten OY2Tm2 trigonal pyramids, and edges with four OY3Tm trigonal pyramids. In the fourth O2- site, O2- is bonded to one Tm3+ and three Y3+ atoms to form distorted OY3Tm tetrahedra that share a cornercorner with one OY3Tm tetrahedra, corners with eleven OY3Tm trigonal pyramids, and edges with four OY2Tm2 trigonal pyramids. In the fifth O2- site, O2- is bonded to two Tm3+ and two Y3+ atoms to form distorted OY2Tm2 trigonal pyramids that share corners with twelve OY3Tm trigonal pyramids and edges with four OY2Tm2 trigonal pyramids. In the sixth O2- site, O2- is bonded to two Tm3+ and two Y3+ atoms to form a mixture of distorted edge and corner-sharing OY2Tm2 trigonal pyramids. In the seventh O2- site, O2- is bonded to two Tm3+ and two Y3+ atoms to form distorted OY2Tm2 trigonal pyramids that share corners with twelve OY3Tm trigonal pyramids, edges with two equivalent OY3Tm tetrahedra, and edges with two OY2Tm2 trigonal pyramids. In the eighth O2- site, O2- is bonded to one Tm3+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing OY3Tm trigonal pyramids. In the ninth O2- site, O2- is bonded to three Tm3+ and one Y3+ atom to form distorted OYTm3 trigonal pyramids that share a cornercorner with one OY3Tm tetrahedra, corners with eleven OY3Tm trigonal pyramids, and edges with four OY2Tm2 trigonal pyramids. In the tenth O2- site, O2- is bonded to two Tm3+ and two Y3+ atoms to form distorted OY2Tm2 trigonal pyramids that share corners with two equivalent OY3Tm tetrahedra, corners with ten OY2Tm2 trigonal pyramids, and edges with four OY3Tm trigonal pyramids. In the eleventh O2- site, O2- is bonded to two Tm3+ and two Y3+ atoms to form distorted OY2Tm2 trigonal pyramids that share corners with two equivalent OY3Tm tetrahedra, corners with ten OY2Tm2 trigonal pyramids, and edges with four OY2Tm2 trigonal pyramids. In the twelfth O2- site, O2- is bonded to three Tm3+ and one Y3+ atom to form distorted OYTm3 trigonal pyramids that share a cornercorner with one OY3Tm tetrahedra, corners with eleven OY3Tm trigonal pyramids, and edges with four OY2Tm2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm5Ti5O17 by Materials Project

Tm5Ti5O17 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are five 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 2.21–2.41 Å. In the second 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 2.26–2.70 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 2.25–2.50 Å. In the fourth 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 2.18–2.86 Å. In the fifth 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 2.29–2.52 Å. There are five inequivalent Ti+3.80+ sites. In the first Ti+3.80+ site, Ti+3.80+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–36°. There are a spread of Ti–O bond distances ranging from 1.80–2.29 Å. In the second Ti+3.80+ site, Ti+3.80+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 17–41°. There are a spread of Ti–O bond distances ranging from 1.86–2.10 Å. In the third Ti+3.80+ site, Ti+3.80+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–41°. There are a spread of Ti–O bond distances ranging from 1.86–2.18 Å. In the fourth Ti+3.80+ site, Ti+3.80+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–30°. There are a spread of Ti–O bond distances ranging from 1.92–2.08 Å. In the fifth Ti+3.80+ site, Ti+3.80+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–36°. There are a spread of Ti–O bond distances ranging from 1.89–2.20 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Tm3+ and two equivalent Ti+3.80+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Tm3+ and two equivalent Ti+3.80+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Tm3+ and two equivalent Ti+3.80+ atoms. In the fourth O2- site, O2- is bonded to three Tm3+ and one Ti+3.80+ 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 Ti+3.80+ atom. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Tm3+ and two equivalent Ti+3.80+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Tm3+ and two Ti+3.80+ atoms. In the eighth O2- site, O2- is bonded to two equivalent Tm3+ and two Ti+3.80+ atoms to form distorted corner-sharing OTm2Ti2 tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tm3+ and two Ti+3.80+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tm3+ and two Ti+3.80+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tm3+ and two Ti+3.80+ atoms. In the twelfth O2- site, O2- is bonded to two equivalent Tm3+ and two Ti+3.80+ atoms to form distorted corner-sharing OTm2Ti2 tetrahedra. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Tm3+ and one Ti+3.80+ atom. In the fourteenth O2- site, O2- is bonded to three Tm3+ and one Ti+3.80+ atom to form corner-sharing OTm3Ti tetrahedra. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tm3+ and two Ti+3.80+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tm3+ and two Ti+3.80+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two Tm3+ and two equivalent Ti+3.80+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiTm2Tc by Materials Project

LiTm2Tc is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Tm atoms. All Li–Tm bond lengths are 2.98 Å. Tm is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Tc atoms. All Tm–Tc bond lengths are 2.98 Å. Tc is bonded in a body-centered cubic geometry to eight equivalent Tm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiTm2Ru by Materials Project

LiTm2Ru is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a distorted body-centered cubic geometry to eight equivalent Tm atoms. All Li–Tm bond lengths are 2.97 Å. Tm is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Ru atoms. All Tm–Ru bond lengths are 2.97 Å. Ru is bonded in a body-centered cubic geometry to eight equivalent Tm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm2ZnOs by Materials Project

Tm2OsZn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tm is bonded in a body-centered cubic geometry to four equivalent Os and four equivalent Zn atoms. All Tm–Os bond lengths are 2.97 Å. All Tm–Zn bond lengths are 2.97 Å. Os is bonded in a body-centered cubic geometry to eight equivalent Tm atoms. Zn is bonded in a body-centered cubic geometry to eight equivalent Tm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm2ZnIr by Materials Project

Tm2IrZn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tm is bonded in a body-centered cubic geometry to four equivalent Ir and four equivalent Zn atoms. All Tm–Ir bond lengths are 2.98 Å. All Tm–Zn bond lengths are 2.98 Å. Ir is bonded in a body-centered cubic geometry to eight equivalent Tm atoms. Zn is bonded in a body-centered cubic geometry to eight equivalent Tm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmSnRu2 by Materials Project

TmRu2Sn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tm is bonded in a body-centered cubic geometry to eight equivalent Ru and six equivalent Sn atoms. All Tm–Ru bond lengths are 2.84 Å. All Tm–Sn bond lengths are 3.28 Å. Ru is bonded in a body-centered cubic geometry to four equivalent Tm and four equivalent Sn atoms. All Ru–Sn bond lengths are 2.84 Å. Sn is bonded in a distorted body-centered cubic geometry to six equivalent Tm and eight equivalent Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmSnRh2 by Materials Project

TmRh2Sn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tm is bonded in a body-centered cubic geometry to eight equivalent Rh and six equivalent Sn atoms. All Tm–Rh bond lengths are 2.86 Å. All Tm–Sn bond lengths are 3.30 Å. Rh is bonded in a body-centered cubic geometry to four equivalent Tm and four equivalent Sn atoms. All Rh–Sn bond lengths are 2.86 Å. Sn is bonded in a distorted body-centered cubic geometry to six equivalent Tm and eight equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm2AgOs by Materials Project

Tm2OsAg is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tm is bonded in a body-centered cubic geometry to four equivalent Os and four equivalent Ag atoms. All Tm–Os bond lengths are 2.99 Å. All Tm–Ag bond lengths are 2.99 Å. Os is bonded in a body-centered cubic geometry to eight equivalent Tm atoms. Ag is bonded in a body-centered cubic geometry to eight equivalent Tm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm2AgPt by Materials Project

Tm2PtAg is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tm is bonded in a body-centered cubic geometry to four equivalent Pt and four equivalent Ag atoms. All Tm–Pt bond lengths are 3.04 Å. All Tm–Ag bond lengths are 3.04 Å. Pt is bonded in a body-centered cubic geometry to eight equivalent Tm atoms. Ag is bonded in a body-centered cubic geometry to eight equivalent Tm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm2AgRu by Materials Project

Tm2RuAg is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tm is bonded in a body-centered cubic geometry to four equivalent Ru and four equivalent Ag atoms. All Tm–Ru bond lengths are 3.00 Å. All Tm–Ag bond lengths are 3.00 Å. Ru is bonded in a body-centered cubic geometry to eight equivalent Tm atoms. Ag is bonded in a body-centered cubic geometry to eight equivalent Tm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm2AlOs by Materials Project

Tm2OsAl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tm is bonded in a body-centered cubic geometry to four equivalent Os and four equivalent Al atoms. All Tm–Os bond lengths are 2.99 Å. All Tm–Al bond lengths are 2.99 Å. Os is bonded in a body-centered cubic geometry to eight equivalent Tm atoms. Al is bonded in a body-centered cubic geometry to eight equivalent Tm atoms.

36 MATERIALS SCIENCE↗