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DOE OSTI2020

Materials Data on Tm2Ti2O7 by Materials Project

Tm2Ti2O7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Tm3+ sites. In the first 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 2.22–2.71 Å. In the second Tm3+ site, Tm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tm–O bond distances ranging from 2.19–2.40 Å. In the third 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 2.20–2.44 Å. In the fourth 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 2.31–2.58 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 34–47°. There are a spread of Ti–O bond distances ranging from 1.88–2.18 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–47°. There are a spread of Ti–O bond distances ranging from 1.83–2.30 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 34–52°. There are a spread of Ti–O bond distances ranging from 1.78–2.25 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–52°. There are a spread of Ti–O bond distances ranging from 1.83–2.36 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Tm3+ and two Ti4+ atoms. In the second O2- site, O2- is bonded to three Tm3+ and one Ti4+ atom to form distorted OTm3Ti tetrahedra that share corners with two equivalent OTm3Ti tetrahedra and an edgeedge with one OTm2Ti2 trigonal pyramid. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Tm3+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Tm3+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Tm3+ and one Ti4+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Tm3+ and two equivalent Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Tm3+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Tm3+ and one Ti4+ atom. In the ninth O2- site, O2- is bonded to two Tm3+ and two Ti4+ atoms to form a mixture of distorted edge and corner-sharing OTm2Ti2 tetrahedra. In the tenth O2- site, O2- is bonded to two Tm3+ and two Ti4+ atoms to form distorted OTm2Ti2 trigonal pyramids that share a cornercorner with one OTm2Ti2 tetrahedra and edges with two OTm3Ti tetrahedra. In the eleventh O2- site, O2- is bonded to two Tm3+ and two Ti4+ atoms to form a mixture of distorted edge and corner-sharing OTm2Ti2 tetrahedra. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Tm3+ and one Ti4+ atom. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Tm3+ and two equivalent Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Tm3+ and two Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm2S2O by Materials Project

Tm2S2O crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded in a 1-coordinate geometry to six S2- and one O2- atom. There are a spread of Tm–S bond distances ranging from 2.70–2.93 Å. The Tm–O bond length is 2.22 Å. In the second Tm3+ site, Tm3+ is bonded in a 7-coordinate geometry to three S2- and three equivalent O2- atoms. There are a spread of Tm–S bond distances ranging from 2.74–2.92 Å. There are a spread of Tm–O bond distances ranging from 2.22–2.26 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Tm3+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four Tm3+ atoms. O2- is bonded to four Tm3+ atoms to form a mixture of corner and edge-sharing OTm4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmBi3 by Materials Project

TmBi3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tm is bonded to twelve Bi atoms to form TmBi12 cuboctahedra that share corners with four equivalent TmBi12 cuboctahedra, edges with eight equivalent TmBi12 cuboctahedra, edges with sixteen equivalent BiTm4Bi8 cuboctahedra, faces with four equivalent TmBi12 cuboctahedra, and faces with eight equivalent BiTm4Bi8 cuboctahedra. There are four shorter (3.31 Å) and eight longer (3.61 Å) Tm–Bi bond lengths. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded to four equivalent Tm and eight Bi atoms to form distorted BiTm4Bi8 cuboctahedra that share corners with twelve equivalent BiTm4Bi8 cuboctahedra, edges with eight equivalent TmBi12 cuboctahedra, edges with eight equivalent BiTm4Bi8 cuboctahedra, faces with four equivalent TmBi12 cuboctahedra, and faces with ten equivalent BiTm4Bi8 cuboctahedra. There are four shorter (3.31 Å) and four longer (3.61 Å) Bi–Bi bond lengths. In the second Bi site, Bi is bonded in a square co-planar geometry to four equivalent Tm and eight equivalent Bi atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Sm3Tm by Materials Project

TmSm3 is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tm is bonded to twelve Sm atoms to form TmSm12 cuboctahedra that share corners with four equivalent TmSm12 cuboctahedra, corners with eight equivalent SmSm8Tm4 cuboctahedra, edges with eight equivalent TmSm12 cuboctahedra, edges with sixteen equivalent SmSm8Tm4 cuboctahedra, faces with four equivalent TmSm12 cuboctahedra, and faces with fourteen SmSm8Tm4 cuboctahedra. All Tm–Sm bond lengths are 3.61 Å. There are two inequivalent Sm sites. In the first Sm site, Sm is bonded to four equivalent Tm and eight Sm atoms to form SmSm8Tm4 cuboctahedra that share corners with twelve equivalent SmSm8Tm4 cuboctahedra, edges with eight equivalent TmSm12 cuboctahedra, edges with sixteen SmSm8Tm4 cuboctahedra, faces with four equivalent TmSm12 cuboctahedra, and faces with fourteen SmSm8Tm4 cuboctahedra. All Sm–Sm bond lengths are 3.61 Å. In the second Sm site, Sm is bonded to four equivalent Tm and eight equivalent Sm atoms to form SmSm8Tm4 cuboctahedra that share corners with four equivalent SmSm8Tm4 cuboctahedra, corners with eight equivalent TmSm12 cuboctahedra, edges with twenty-four SmSm8Tm4 cuboctahedra, faces with six equivalent TmSm12 cuboctahedra, and faces with twelve SmSm8Tm4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmTa3 by Materials Project

TmTa3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tm is bonded in a distorted body-centered cubic geometry to fourteen Ta atoms. There are eight shorter (2.97 Å) and six longer (3.42 Å) Tm–Ta bond lengths. There are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a distorted body-centered cubic geometry to four equivalent Tm and four equivalent Ta atoms. All Ta–Ta bond lengths are 2.97 Å. In the second Ta site, Ta is bonded in a 8-coordinate geometry to six equivalent Tm and eight equivalent Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmPt by Materials Project

Pt(Tm) crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tm is bonded in a 7-coordinate geometry to seven equivalent Pt atoms. There are a spread of Tm–Pt bond distances ranging from 2.86–3.04 Å. Pt is bonded in a 7-coordinate geometry to seven equivalent Tm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmMnSi2 by Materials Project

TmMnSi2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tm is bonded in a 10-coordinate geometry to ten Si atoms. There are a spread of Tm–Si bond distances ranging from 3.04–3.13 Å. Mn is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mn–Si bond distances ranging from 2.28–2.31 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a distorted single-bond geometry to six equivalent Tm, one Mn, and two equivalent Si atoms. Both Si–Si bond lengths are 2.49 Å. In the second Si site, Si is bonded in a 4-coordinate geometry to four equivalent Tm and four equivalent Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmMgAg by Materials Project

MgTmAg crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded in a 4-coordinate geometry to four Ag atoms. There are two shorter (2.79 Å) and two longer (2.94 Å) Mg–Ag bond lengths. Tm is bonded in a 5-coordinate geometry to five Ag atoms. There are four shorter (3.09 Å) and one longer (3.17 Å) Tm–Ag bond lengths. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded in a 9-coordinate geometry to six equivalent Mg and three equivalent Tm atoms. In the second Ag site, Ag is bonded in a 9-coordinate geometry to three equivalent Mg and six equivalent Tm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmAlNi4 by Materials Project

TmNi4Al crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Tm is bonded in a 6-coordinate geometry to fourteen Ni atoms. There are a spread of Tm–Ni bond distances ranging from 2.78–3.15 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Tm, seven Ni, and two equivalent Al atoms. There are a spread of Ni–Ni bond distances ranging from 2.46–2.85 Å. Both Ni–Al bond lengths are 2.44 Å. In the second Ni site, Ni is bonded to four equivalent Tm, six Ni, and two equivalent Al atoms to form a mixture of distorted corner, edge, and face-sharing NiTm4Al2Ni6 cuboctahedra. Both Ni–Ni bond lengths are 2.49 Å. Both Ni–Al bond lengths are 2.43 Å. Al is bonded in a 12-coordinate geometry to eight Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsTmI3 by Materials Project

CsTmI3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs is bonded in a 9-coordinate geometry to nine I atoms. There are a spread of Cs–I bond distances ranging from 3.87–4.45 Å. Tm is bonded to six I atoms to form corner-sharing TmI6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of Tm–I bond distances ranging from 3.05–3.08 Å. There are two inequivalent I sites. In the first I site, I is bonded to three equivalent Cs and two equivalent Tm atoms to form a mixture of distorted edge and corner-sharing ICs3Tm2 trigonal bipyramids. In the second I site, I is bonded in a 4-coordinate geometry to three equivalent Cs and two equivalent Tm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmAsPt by Materials Project

TmPtAs crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to six equivalent Pt2- and six equivalent As1- atoms to form a mixture of edge and face-sharing TmAs6Pt6 cuboctahedra. All Tm–Pt bond lengths are 3.22 Å. All Tm–As bond lengths are 3.03 Å. In the second Tm3+ site, Tm3+ is bonded to six equivalent Pt2- and six equivalent As1- atoms to form a mixture of distorted edge and face-sharing TmAs6Pt6 cuboctahedra. All Tm–Pt bond lengths are 3.02 Å. All Tm–As bond lengths are 3.21 Å. Pt2- is bonded in a 9-coordinate geometry to six Tm3+ and three equivalent As1- atoms. All Pt–As bond lengths are 2.48 Å. As1- is bonded in a 9-coordinate geometry to six Tm3+ and three equivalent Pt2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm2S3 by Materials Project

Tm2S3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are four inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing TmS6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are three shorter (2.72 Å) and three longer (2.75 Å) Tm–S bond lengths. In the second Tm3+ site, Tm3+ is bonded to six S2- atoms to form a mixture of face and corner-sharing TmS6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are three shorter (2.62 Å) and three longer (2.83 Å) Tm–S bond lengths. In the third Tm3+ site, Tm3+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing TmS6 octahedra. The corner-sharing octahedra tilt angles range from 37–48°. There are three shorter (2.64 Å) and three longer (2.80 Å) Tm–S bond lengths. In the fourth Tm3+ site, Tm3+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing TmS6 octahedra. The corner-sharing octahedra tilt angles range from 37–57°. There are three shorter (2.58 Å) and three longer (2.88 Å) Tm–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five Tm3+ atoms to form distorted STm5 trigonal bipyramids that share corners with two equivalent STm5 trigonal bipyramids, corners with three equivalent STm4 trigonal pyramids, edges with four equivalent STm5 trigonal bipyramids, and edges with three equivalent STm4 trigonal pyramids. In the second S2- site, S2- is bonded to four Tm3+ atoms to form STm4 trigonal pyramids that share corners with three equivalent STm5 trigonal bipyramids, corners with four equivalent STm4 trigonal pyramids, edges with three equivalent STm5 trigonal bipyramids, and edges with two equivalent STm4 trigonal pyramids. In the third S2- site, S2- is bonded in a distorted trigonal planar geometry to three Tm3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdTmS3 by Materials Project

TmNdS3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four 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 octahedral tilt angles are 62°. There are a spread of Tm–S bond distances ranging from 2.61–2.77 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 octahedral tilt angles are 62°. There are a spread of Tm–S bond distances ranging from 2.64–2.79 Å. In the third Tm3+ site, Tm3+ is bonded to seven S2- atoms to form a mixture of distorted face, edge, and corner-sharing TmS7 pentagonal bipyramids. There are a spread of Tm–S bond distances ranging from 2.71–2.96 Å. In the fourth Tm3+ site, Tm3+ is bonded to seven S2- atoms to form a mixture of distorted face, edge, and corner-sharing TmS7 pentagonal bipyramids. There are a spread of Tm–S bond distances ranging from 2.70–2.93 Å. There are four inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Nd–S bond distances ranging from 2.88–3.02 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.83–3.32 Å. In the third Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.89–2.97 Å. In the fourth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.87–3.11 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Tm3+ and three equivalent Nd3+ atoms to form distorted SNd3Tm2 trigonal bipyramids that share corners with six SNd4Tm square pyramids, corners with two equivalent SNd2Tm2 tetrahedra, corners with two equivalent SNd2Tm2 trigonal pyramids, edges with four SNd4Tm square pyramids, edges with four equivalent SNd3Tm2 trigonal bipyramids, and an edgeedge with one SNd2Tm2 trigonal pyramid. In the second S2- site, S2- is bonded to two equivalent Tm3+ and two Nd3+ atoms to form distorted SNd2Tm2 trigonal pyramids that share corners with two equivalent SNd4Tm square pyramids, corners with two equivalent SNd2Tm2 tetrahedra, corners with six SNd3Tm2 trigonal bipyramids, corners with two equivalent SNd2Tm2 trigonal pyramids, edges with two equivalent SNd4Tm square pyramids, and an edgeedge with one SNd3Tm2 trigonal bipyramid. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Tm3+ and two Nd3+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Tm3+ and one Nd3+ atom. In the fifth S2- site, S2- is bonded to three equivalent Tm3+ and two equivalent Nd3+ atoms to form distorted SNd2Tm3 trigonal bipyramids that share corners with four equivalent SNd4Tm square pyramids, corners with two equivalent SNd2Tm2 trigonal pyramids, edges with four equivalent SNd2Tm3 trigonal bipyramids, and a faceface with one SNd4Tm square pyramid. In the sixth S2- site, S2- is bonded to one Tm3+ and four Nd3+ atoms to form distorted SNd4Tm square pyramids that share corners with two equivalent SNd2Tm3 square pyramids, a cornercorner with one SNd2Tm2 tetrahedra, corners with four SNd3Tm2 trigonal bipyramids, edges with three SNd4Tm square pyramids, edges with four SNd3Tm2 trigonal bipyramids, and edges with two equivalent SNd2Tm2 trigonal pyramids. In the seventh S2- site, S2- is bonded to two Tm3+ and two equivalent Nd3+ atoms to form distorted SNd2Tm2 tetrahedra that share corners with six SNd4Tm square pyramids, corners with two equivalent SNd2Tm2 tetrahedra, corners with four SNd3Tm2 trigonal bipyramids, corners with two equivalent SNd2Tm2 trigonal pyramids, an edgeedge with one SNd4Tm square pyramid, and an edgeedge with one SNd4Tm trigonal bipyramid. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to four Tm3+ and one Nd3+ atom. In the ninth S2- site, S2- is bonded to one Tm3+ and four Nd3+ atoms to form distorted SNd4Tm trigonal bipyramids that share corners with four SNd4Tm square pyramids, corners with two equivalent SNd2Tm2 tetrahedra, corners with two equivalent SNd2Tm2 trigonal pyramids, edges with two SNd4Tm square pyramids, an edgeedge with one SNd2Tm2 tetrahedra, and edges with two equivalent SNd4Tm trigonal bipyramids. In the tenth S2- site, S2- is bonded in a 5-coordinate geometry to one Tm3+ and four Nd3+ atoms. In the eleventh S2- site, S2- is bonded to one Tm3+ and four Nd3+ atoms to form distorted SNd4Tm square pyramids that share corners with two equivalent SNd2Tm2 tetrahedra, corners with six SNd2Tm3 trigonal bipyramids, corners with two equivalent SNd2Tm2 trigonal pyramids, edges with two equivalent SNd4Tm square pyramids, an edgeedge with one SNd2Tm2 tetrahedra, an edgeedge with one SNd4Tm trigonal bipyramid, and a faceface with one SNd2Tm3 trigonal bipyramid. In the twelfth S2- site, S2- is bonded to three equivalent Tm3+ and two equivalent Nd3+ atoms to form distorted SNd2Tm3 square pyramids that share corners with two equivalent SNd4Tm square pyramids, corners with three equivalent SNd2Tm2 tetrahedra, corners with four equivalent SNd3Tm2 trigonal bipyramids, edges with five SNd4Tm square pyramids, and an edgeedge with one SNd3Tm2 trigonal bipyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmO2 by Materials Project

TmO2 is Baddeleyite-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Tm is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Tm–O bond distances ranging from 2.21–2.40 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to three equivalent Tm atoms. In the second O site, O is bonded to four equivalent Tm atoms to form a mixture of edge and corner-sharing OTm4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbTmBr3 by Materials Project

RbTmBr3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb is bonded in a 8-coordinate geometry to eight Br atoms. There are a spread of Rb–Br bond distances ranging from 3.48–3.82 Å. Tm is bonded to six Br atoms to form corner-sharing TmBr6 octahedra. The corner-sharing octahedral tilt angles are 24°. There are four shorter (2.84 Å) and two longer (2.85 Å) Tm–Br bond lengths. There are two inequivalent Br sites. In the first Br site, Br is bonded in a 5-coordinate geometry to three equivalent Rb and two equivalent Tm atoms. In the second Br site, Br is bonded in a 4-coordinate geometry to two equivalent Rb and two equivalent Tm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm4CdSe7 by Materials Project

Tm4CdSe7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to seven Se2- atoms to form distorted TmSe7 pentagonal bipyramids that share corners with four TmSe6 octahedra, corners with four equivalent CdSe6 octahedra, an edgeedge with one CdSe6 octahedra, edges with three equivalent TmSe6 octahedra, edges with two equivalent TmSe7 pentagonal bipyramids, and faces with two equivalent TmSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 23–68°. There are a spread of Tm–Se bond distances ranging from 2.82–3.15 Å. In the second Tm3+ site, Tm3+ is bonded to seven Se2- atoms to form distorted TmSe7 pentagonal bipyramids that share corners with two equivalent CdSe6 octahedra, corners with six TmSe6 octahedra, edges with four TmSe6 octahedra, edges with two equivalent TmSe7 pentagonal bipyramids, and faces with two equivalent TmSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 22–68°. There are a spread of Tm–Se bond distances ranging from 2.81–3.08 Å. In the third Tm3+ site, Tm3+ is bonded to six Se2- atoms to form TmSe6 octahedra that share a cornercorner with one TmSe6 octahedra, a cornercorner with one CdSe6 octahedra, corners with four TmSe7 pentagonal bipyramids, edges with two equivalent TmSe6 octahedra, and edges with six TmSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Tm–Se bond distances ranging from 2.76–2.84 Å. In the fourth Tm3+ site, Tm3+ is bonded to six Se2- atoms to form TmSe6 octahedra that share a cornercorner with one TmSe6 octahedra, corners with two equivalent CdSe6 octahedra, corners with six TmSe7 pentagonal bipyramids, edges with two equivalent TmSe6 octahedra, edges with three equivalent CdSe6 octahedra, and an edgeedge with one TmSe7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 3–54°. There are a spread of Tm–Se bond distances ranging from 2.74–2.88 Å. Cd2+ is bonded to six Se2- atoms to form CdSe6 octahedra that share corners with three TmSe6 octahedra, corners with six TmSe7 pentagonal bipyramids, edges with two equivalent CdSe6 octahedra, edges with three equivalent TmSe6 octahedra, and an edgeedge with one TmSe7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 3–56°. There are a spread of Cd–Se bond distances ranging from 2.77–2.90 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Tm3+ and one Cd2+ atom to form distorted SeTm4Cd trigonal bipyramids that share corners with five SeTm3Cd tetrahedra, corners with four SeTm5 trigonal bipyramids, an edgeedge with one SeTm4 tetrahedra, and edges with five SeTm4Cd trigonal bipyramids. In the second Se2- site, Se2- is bonded to three Tm3+ and two equivalent Cd2+ atoms to form distorted SeTm3Cd2 trigonal bipyramids that share corners with five SeTm3Cd tetrahedra, corners with four SeTm5 trigonal bipyramids, an edgeedge with one SeTm3Cd tetrahedra, and edges with five SeTm4Cd trigonal bipyramids. In the third Se2- site, Se2- is bonded to five Tm3+ atoms to form distorted SeTm5 trigonal bipyramids that share corners with four equivalent SeTm3Cd tetrahedra, corners with six SeTm4Cd trigonal bipyramids, edges with three SeTm3Cd tetrahedra, and edges with six SeTm3Cd2 trigonal bipyramids. In the fourth Se2- site, Se2- is bonded to five Tm3+ atoms to form distorted SeTm5 trigonal bipyramids that share corners with four equivalent SeTm4 tetrahedra, corners with six SeTm4Cd trigonal bipyramids, edges with three SeTm3Cd tetrahedra, and edges with six SeTm4Cd trigonal bipyramids. In the fifth Se2- site, Se2- is bonded to three Tm3+ and one Cd2+ atom to form distorted SeTm3Cd tetrahedra that share corners with three SeTm3Cd tetrahedra, corners with nine SeTm4Cd trigonal bipyramids, and edges with four SeTm3Cd2 trigonal bipyramids. In the sixth Se2- site, Se2- is bonded to four Tm3+ atoms to form distorted SeTm4 tetrahedra that share corners with three SeTm3Cd tetrahedra, corners with nine SeTm4Cd trigonal bipyramids, and edges with four SeTm4Cd trigonal bipyramids. In the seventh Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to two equivalent Tm3+ and two equivalent Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm2MgS4 by Materials Project

MgTm2S4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one MgTm2S4 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four S2- atoms to form MgS4 tetrahedra that share a cornercorner with one MgS6 octahedra, corners with two equivalent TmS6 octahedra, and corners with six TmS4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–61°. There are a spread of Mg–S bond distances ranging from 2.43–2.47 Å. In the second Mg2+ site, Mg2+ is bonded to six S2- atoms to form MgS6 octahedra that share a cornercorner with one MgS4 tetrahedra, corners with five TmS4 tetrahedra, edges with two equivalent MgS6 octahedra, and edges with four equivalent TmS6 octahedra. There are a spread of Mg–S bond distances ranging from 2.68–2.74 Å. There are four inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to four S2- atoms to form TmS4 tetrahedra that share a cornercorner with one TmS6 octahedra, corners with two equivalent MgS6 octahedra, corners with two equivalent MgS4 tetrahedra, and corners with four TmS4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–62°. There are a spread of Tm–S bond distances ranging from 2.53–2.57 Å. In the second Tm3+ site, Tm3+ is bonded to six S2- atoms to form TmS6 octahedra that share corners with two equivalent MgS4 tetrahedra, corners with four TmS4 tetrahedra, edges with two equivalent TmS6 octahedra, and edges with four equivalent MgS6 octahedra. There are a spread of Tm–S bond distances ranging from 2.70–2.79 Å. In the third Tm3+ site, Tm3+ is bonded to four S2- atoms to form TmS4 tetrahedra that share a cornercorner with one TmS6 octahedra, corners with two equivalent MgS6 octahedra, corners with two equivalent MgS4 tetrahedra, and corners with four TmS4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–64°. There are a spread of Tm–S bond distances ranging from 2.53–2.57 Å. In the fourth Tm3+ site, Tm3+ is bonded to four S2- atoms to form TmS4 tetrahedra that share a cornercorner with one MgS6 octahedra, corners with two equivalent TmS6 octahedra, corners with two equivalent MgS4 tetrahedra, and corners with four TmS4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–62°. There are a spread of Tm–S bond distances ranging from 2.54–2.57 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Mg2+ and two Tm3+ atoms to form a mixture of distorted corner and edge-sharing STm2Mg2 tetrahedra. In the second S2- site, S2- is bonded to two Mg2+ and two equivalent Tm3+ atoms to form distorted STm2Mg2 tetrahedra that share corners with nine STm2Mg2 tetrahedra and edges with three STm3Mg tetrahedra. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two Tm3+ atoms. In the fourth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Tm3+ atoms. In the fifth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two Tm3+ atoms. In the sixth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two Tm3+ atoms. In the seventh S2- site, S2- is bonded to one Mg2+ and three Tm3+ atoms to form distorted STm3Mg tetrahedra that share corners with nine STm2Mg2 tetrahedra and edges with three STm3Mg tetrahedra. In the eighth S2- site, S2- is bonded to two equivalent Mg2+ and two Tm3+ atoms to form distorted STm2Mg2 tetrahedra that share corners with nine STm2Mg2 tetrahedra and edges with three STm3Mg tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YTmTe2 by Materials Project

TmYTe2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Tm is bonded to six Te atoms to form TmTe6 octahedra that share corners with six equivalent TmTe6 octahedra, edges with four equivalent TmTe6 octahedra, and edges with eight equivalent YTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (3.06 Å) and two longer (3.07 Å) Tm–Te bond lengths. Y is bonded to six Te atoms to form YTe6 octahedra that share corners with six equivalent YTe6 octahedra, edges with four equivalent YTe6 octahedra, and edges with eight equivalent TmTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (3.06 Å) and two longer (3.07 Å) Y–Te bond lengths. There are two inequivalent Te sites. In the first Te site, Te is bonded to two equivalent Tm and four equivalent Y atoms to form a mixture of edge and corner-sharing TeY4Tm2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Te site, Te is bonded to four equivalent Tm and two equivalent Y atoms to form TeY2Tm4 octahedra that share corners with six equivalent TeY2Tm4 octahedra and edges with twelve TeY4Tm2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗