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DOE OSTI2020

Materials Data on TmMgGa by Materials Project

MgTmGa crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded to four Ga atoms to form a mixture of distorted edge and corner-sharing MgGa4 tetrahedra. There are two shorter (2.78 Å) and two longer (2.82 Å) Mg–Ga bond lengths. Tm is bonded in a 5-coordinate geometry to five Ga atoms. There are four shorter (3.07 Å) and one longer (3.08 Å) Tm–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to six equivalent Mg and three equivalent Tm atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to three equivalent Mg and six equivalent Tm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmNi5 by Materials Project

TmNi5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Tm is bonded in a distorted hexagonal planar geometry to eighteen Ni atoms. There are six shorter (2.79 Å) and twelve longer (3.12 Å) Tm–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Tm and nine Ni atoms. There are six shorter (2.42 Å) and three longer (2.79 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to four equivalent Tm and eight Ni atoms to form a mixture of corner, edge, and face-sharing NiTm4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.41 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmMnGe by Materials Project

TmMnGe crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Tm is bonded in a 5-coordinate geometry to five Ge atoms. There are one shorter (2.84 Å) and four longer (2.89 Å) Tm–Ge bond lengths. Mn is bonded to four Ge atoms to form a mixture of distorted edge and corner-sharing MnGe4 tetrahedra. There are two shorter (2.55 Å) and two longer (2.72 Å) Mn–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a distorted q6 geometry to three equivalent Tm and six equivalent Mn atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Tm and three equivalent Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmGe2 by Materials Project

TmGe2 is Zirconium Disilicide structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tm is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Tm–Ge bond distances ranging from 2.91–3.20 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 4-coordinate geometry to six equivalent Tm and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.59 Å. In the second Ge site, Ge is bonded in a 8-coordinate geometry to four equivalent Tm and four equivalent Ge atoms. All Ge–Ge bond lengths are 2.81 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Tm4O9 by Materials Project

Ba3Tm4O9 is Orthorhombic Perovskite-like structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.78 Å) and three longer (2.80 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to six O2- atoms. There are three shorter (2.78 Å) and three longer (2.84 Å) Ba–O bond lengths. In the third Ba2+ site, Ba2+ is bonded in a distorted trigonal planar geometry to three equivalent O2- atoms. All Ba–O bond lengths are 2.72 Å. 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 three shorter (2.19 Å) and three longer (2.37 Å) Tm–O bond lengths. In the second Tm3+ site, Tm3+ is bonded to six O2- atoms to form corner-sharing TmO6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are three shorter (2.21 Å) and three longer (2.26 Å) Tm–O bond lengths. In the third Tm3+ site, Tm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.18 Å) and three longer (2.40 Å) Tm–O bond lengths. In the fourth Tm3+ site, Tm3+ is bonded to six O2- atoms to form corner-sharing TmO6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are three shorter (2.20 Å) and three longer (2.27 Å) Tm–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Tm3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Tm3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Tm3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Tm4Si2S3O7 by Materials Project

Tm4Si2S3O7 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded in a 9-coordinate geometry to three S2- and six O2- atoms. There are one shorter (2.84 Å) and two longer (2.85 Å) Tm–S bond lengths. There are a spread of Tm–O bond distances ranging from 2.33–2.50 Å. In the second Tm3+ site, Tm3+ is bonded in a 6-coordinate geometry to three S2- and three O2- atoms. There are two shorter (2.74 Å) and one longer (2.77 Å) Tm–S bond lengths. There are one shorter (2.25 Å) and two longer (2.41 Å) Tm–O bond lengths. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one STm4O2 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted square co-planar geometry to four equivalent Tm3+ and twelve O2- atoms. There are eight shorter (3.13 Å) and four longer (3.16 Å) S–O bond lengths. In the second S2- site, S2- is bonded to four equivalent Tm3+ and two equivalent O2- atoms to form distorted STm4O2 octahedra that share corners with four equivalent SiO4 tetrahedra. Both S–O bond lengths are 3.03 Å. In the third S2- site, S2- is bonded in a 2-coordinate geometry to four Tm3+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ and one S2- atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Tm3+, one Si4+, and one S2- atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Tm3+, one Si4+, and one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm2Si2O7 by Materials Project

Tm2Si2O7 crystallizes in the triclinic P-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 2.27–2.68 Å. In the second Tm3+ site, Tm3+ is bonded to six O2- atoms to form distorted TmO6 octahedra that share corners with seven SiO4 tetrahedra. There are a spread of Tm–O bond distances ranging from 2.18–2.37 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 2.17–2.50 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 2.22–2.38 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent TmO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–66°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent TmO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–65°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one TmO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Si–O bond distances ranging from 1.63–1.75 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one TmO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Tm3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Tm3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Tm3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Tm3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Tm3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Tm3+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Tm3+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Tm3+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Tm3+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Tm3+ and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Tm3+ and two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Tm3+ and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Tm3+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmIn5Co by Materials Project

TmCoIn5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Tm is bonded to twelve In atoms to form TmIn12 cuboctahedra that share corners with four equivalent TmIn12 cuboctahedra, faces with four equivalent TmIn12 cuboctahedra, and faces with four equivalent InTm4In8 cuboctahedra. There are four shorter (3.22 Å) and eight longer (3.24 Å) Tm–In bond lengths. Co is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Co–In bond lengths are 2.71 Å. There are two inequivalent In sites. In the first In site, In is bonded to four equivalent Tm and eight equivalent In atoms to form distorted InTm4In8 cuboctahedra that share corners with four equivalent InTm4In8 cuboctahedra, faces with four equivalent TmIn12 cuboctahedra, and faces with four equivalent InTm4In8 cuboctahedra. All In–In bond lengths are 3.24 Å. In the second In site, In is bonded in a 4-coordinate geometry to two equivalent Tm, two equivalent Co, and seven In atoms. There are one shorter (2.92 Å) and four longer (3.22 Å) In–In bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmMgIn by Materials Project

MgTmIn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded to four In atoms to form a mixture of distorted edge and corner-sharing MgIn4 tetrahedra. There are two shorter (2.89 Å) and two longer (2.95 Å) Mg–In bond lengths. Tm is bonded in a 5-coordinate geometry to five In atoms. There are four shorter (3.21 Å) and one longer (3.25 Å) Tm–In bond lengths. There are two inequivalent In sites. In the first In site, In is bonded in a 9-coordinate geometry to three equivalent Mg and six equivalent Tm atoms. In the second In site, In is bonded in a 9-coordinate geometry to six equivalent Mg and three equivalent Tm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm2(Ni7B2)3 by Materials Project

Tm2Ni21B6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tm is bonded to sixteen Ni atoms to form distorted TmNi16 tetrahedra that share edges with six equivalent TmNi16 tetrahedra and faces with four equivalent NiNi12 cuboctahedra. There are four shorter (2.53 Å) and twelve longer (2.93 Å) Tm–Ni bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to one Tm and three equivalent B atoms to form a mixture of distorted edge and corner-sharing NiTmB3 tetrahedra. All Ni–B bond lengths are 2.10 Å. In the second Ni site, Ni is bonded in a distorted bent 150 degrees geometry to two equivalent Tm, one Ni, and two equivalent B atoms. The Ni–Ni bond length is 2.53 Å. Both Ni–B bond lengths are 2.09 Å. In the third Ni site, Ni is bonded to twelve equivalent Ni atoms to form NiNi12 cuboctahedra that share faces with eight equivalent TmNi16 tetrahedra. B is bonded in a 8-coordinate geometry to eight Ni atoms.

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 four 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 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 37–50°. There are a spread of Tm–S bond distances ranging from 2.65–2.91 Å. In the second Tm3+ site, Tm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tm–S bond distances ranging from 2.77–2.98 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 octahedral tilt angles are 59°. 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 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 equivalent TmS6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Tm–S bond distances ranging from 2.63–2.74 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four Tm3+ atoms. In the second 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 four STm5 trigonal bipyramids, corners with four STm4 trigonal pyramids, edges with three equivalent STm5 square pyramids, and edges with two equivalent STm5 trigonal bipyramids. In the third S2- site, S2- is bonded to four Tm3+ atoms to form distorted STm4 trigonal pyramids that share corners with three equivalent STm5 square pyramids, corners with four equivalent STm5 trigonal bipyramids, corners with four STm4 trigonal pyramids, an edgeedge with one STm5 trigonal bipyramid, and edges with two equivalent STm4 trigonal pyramids. In the fourth S2- site, S2- is bonded to five Tm3+ atoms to form distorted STm5 square pyramids that share corners with six STm5 trigonal bipyramids, corners with five STm4 trigonal pyramids, edges with four equivalent STm5 square pyramids, edges with two STm5 trigonal bipyramids, and edges with three equivalent STm4 trigonal pyramids. In the fifth S2- site, S2- is bonded to five Tm3+ atoms to form distorted STm5 trigonal bipyramids that share corners with two equivalent STm5 square pyramids, corners with two equivalent STm5 trigonal bipyramids, corners with seven STm4 trigonal pyramids, an edgeedge with one STm5 square pyramid, edges with five STm5 trigonal bipyramids, and an edgeedge with one STm4 trigonal pyramid. In the sixth S2- site, S2- is bonded to five Tm3+ atoms to form distorted STm5 trigonal bipyramids that share corners with four equivalent STm5 square pyramids, corners with two equivalent STm5 trigonal bipyramids, a cornercorner with one STm4 trigonal pyramid, an edgeedge with one STm5 square pyramid, edges with seven STm5 trigonal bipyramids, and edges with two equivalent STm4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmCl2 by Materials Project

TmCl2 is Baddeleyite-like structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Tm is bonded to seven Cl atoms to form a mixture of distorted edge and corner-sharing TmCl7 pentagonal bipyramids. There are a spread of Tm–Cl bond distances ranging from 2.72–2.86 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded to four equivalent Tm atoms to form a mixture of distorted edge and corner-sharing ClTm4 tetrahedra. In the second Cl site, Cl is bonded in a trigonal planar geometry to three equivalent Tm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmCd3 by Materials Project

TmCd3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tm is bonded in a 10-coordinate geometry to twelve Cd atoms. There are a spread of Tm–Cd bond distances ranging from 3.18–3.63 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded in a 12-coordinate geometry to four equivalent Tm and eight equivalent Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.01–3.33 Å. In the second Cd site, Cd is bonded in a 11-coordinate geometry to four equivalent Tm and seven Cd atoms. There are one shorter (3.10 Å) and two longer (3.19 Å) Cd–Cd bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmCu5 by Materials Project

TmCu5 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Tm is bonded in a 12-coordinate geometry to sixteen Cu atoms. There are twelve shorter (2.89 Å) and four longer (3.02 Å) Tm–Cu bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to four equivalent Tm and twelve equivalent Cu atoms to form distorted CuTm4Cu12 tetrahedra that share corners with twelve equivalent CuTm3Cu9 cuboctahedra, faces with twenty-eight equivalent CuTm3Cu9 cuboctahedra, and faces with twelve equivalent CuTm4Cu12 tetrahedra. All Cu–Cu bond lengths are 2.89 Å. In the second Cu site, Cu is bonded to three equivalent Tm and nine Cu atoms to form distorted CuTm3Cu9 cuboctahedra that share corners with eighteen equivalent CuTm3Cu9 cuboctahedra, corners with three equivalent CuTm4Cu12 tetrahedra, edges with six equivalent CuTm3Cu9 cuboctahedra, faces with eighteen equivalent CuTm3Cu9 cuboctahedra, and faces with seven equivalent CuTm4Cu12 tetrahedra. There are three shorter (2.45 Å) and three longer (2.49 Å) Cu–Cu bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeTmS3 by Materials Project

CeTmS3 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 seven S2- atoms to form a mixture of distorted corner, edge, and face-sharing TmS7 pentagonal bipyramids. There are a spread of Tm–S bond distances ranging from 2.71–2.94 Å. In the second Tm3+ site, Tm3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing TmS6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Tm–S bond distances ranging from 2.61–2.75 Å. In the third Tm3+ site, Tm3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing TmS6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Tm–S bond distances ranging from 2.64–2.76 Å. In the fourth Tm3+ site, Tm3+ is bonded to seven S2- atoms to form a mixture of distorted corner, edge, and face-sharing TmS7 pentagonal bipyramids. There are a spread of Tm–S bond distances ranging from 2.70–2.95 Å. There are four inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.86–3.10 Å. In the second Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.88–2.95 Å. In the third Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.82–3.30 Å. In the fourth Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.87–3.48 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded to one Tm3+ and four Ce3+ atoms to form distorted SCe4Tm trigonal bipyramids that share corners with four SCe4Tm square pyramids, corners with six SCe4Tm trigonal bipyramids, edges with two SCe4Tm square pyramids, edges with three SCe4Tm trigonal bipyramids, edges with two equivalent SCe2Tm2 trigonal pyramids, and a faceface with one SCe4Tm trigonal bipyramid. In the second S2- site, S2- is bonded to two Tm3+ and two equivalent Ce3+ atoms to form SCe2Tm2 tetrahedra that share corners with six SCe4Tm square pyramids, corners with two equivalent SCe2Tm2 tetrahedra, corners with six SCe3Tm2 trigonal bipyramids, corners with two equivalent SCe2Tm2 trigonal pyramids, an edgeedge with one SCe4Tm square pyramid, and an edgeedge with one SCe4Tm trigonal bipyramid. In the third S2- site, S2- is bonded to one Tm3+ and four Ce3+ atoms to form distorted SCe4Tm square pyramids that share corners with two equivalent SCe2Tm3 square pyramids, a cornercorner with one SCe2Tm2 tetrahedra, corners with six SCe4Tm trigonal bipyramids, edges with three SCe4Tm square pyramids, edges with five SCe4Tm trigonal bipyramids, and edges with two equivalent SCe2Tm2 trigonal pyramids. In the fourth S2- site, S2- is bonded to two equivalent Tm3+ and two Ce3+ atoms to form distorted SCe2Tm2 trigonal pyramids that share corners with two equivalent SCe4Tm square pyramids, corners with two equivalent SCe2Tm2 tetrahedra, corners with six SCe3Tm2 trigonal bipyramids, corners with two equivalent SCe2Tm2 trigonal pyramids, edges with two equivalent SCe4Tm square pyramids, and edges with three SCe4Tm trigonal bipyramids. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Tm3+ and three Ce3+ atoms. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to four Tm3+ and one Ce3+ atom. In the seventh S2- site, S2- is bonded to one Tm3+ and four Ce3+ atoms to form distorted SCe4Tm square pyramids that share corners with two equivalent SCe2Tm2 tetrahedra, corners with eight SCe4Tm trigonal bipyramids, corners with two equivalent SCe2Tm2 trigonal pyramids, edges with two equivalent SCe4Tm square pyramids, an edgeedge with one SCe2Tm2 tetrahedra, edges with four SCe4Tm trigonal bipyramids, and a faceface with one SCe2Tm3 trigonal bipyramid. In the eighth S2- site, S2- is bonded to two equivalent Tm3+ and three equivalent Ce3+ atoms to form distorted SCe3Tm2 trigonal bipyramids that share corners with six SCe4Tm square pyramids, corners with two equivalent SCe2Tm2 tetrahedra, corners with two equivalent SCe2Tm2 trigonal pyramids, edges with four SCe4Tm square pyramids, edges with four equivalent SCe3Tm2 trigonal bipyramids, and an edgeedge with one SCe2Tm2 trigonal pyramid. In the ninth S2- site, S2- is bonded to one Tm3+ and four Ce3+ atoms to form distorted SCe4Tm trigonal bipyramids that share corners with four SCe4Tm square pyramids, corners with two equivalent SCe2Tm2 tetrahedra, corners with two equivalent SCe4Tm trigonal bipyramids, corners with two equivalent SCe2Tm2 trigonal pyramids, edges with two SCe4Tm square pyramids, an edgeedge with one SCe2Tm2 tetrahedra, edges with four SCe4Tm trigonal bipyramids, and a faceface with one SCe4Tm trigonal bipyramid. In the tenth S2- site, S2- is bonded to four Tm3+ and one Ce3+ atom to form distorted SCeTm4 trigonal bipyramids that share corners with two equivalent SCe2Tm2 tetrahedra, corners with six SCe4Tm trigonal bipyramids, edges with two equivalent SCe4Tm square pyramids, and edges with five SCe4Tm trigonal bipyramids. In the eleventh S2- site, S2- is bonded to three equivalent Tm3+ and two equivalent Ce3+ atoms to form distorted SCe2Tm3 square pyramids that share corners with two equivalent SCe4Tm square pyramids, corners with three equivalent SCe2Tm2 tetrahedra, corners with four equivalent SCe3Tm2 trigonal bipyramids, edges with five SCe2Tm3 square pyramids, and an edgeedge with one SCe3Tm2 trigonal bipyramid. In the twelfth S2- site, S2- is bonded to three equivalent Tm3+ and two equivalent Ce3+ atoms to form distorted SCe2Tm3 trigonal bipyramids that share corners with four equivalent SCe4Tm square pyramids, corners with six SCe4Tm trigonal bipyramids, corners with two equivalent SCe2Tm2 trigonal pyramids, edges with six SCe2Tm3 trigonal bipyramids, and a faceface with one SCe4Tm square pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KTmI3 by Materials Project

KTmI3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to eight I atoms. There are six shorter (3.60 Å) and two longer (3.96 Å) K–I bond lengths. Tm is bonded to six I atoms to form a mixture of edge and corner-sharing TmI6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are four shorter (3.06 Å) and two longer (3.07 Å) Tm–I bond lengths. There are two inequivalent I sites. In the first I site, I is bonded in a 5-coordinate geometry to three equivalent K and two equivalent Tm atoms. In the second I site, I is bonded to two equivalent K and two equivalent Tm atoms to form distorted corner-sharing IK2Tm2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm4Zr3O12 by Materials Project

Tm4Zr3O12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Tm3+ sites. In the first 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 2.18–2.65 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 2.22–2.60 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 2.17–2.52 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 2.20–2.61 Å. There are three inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.16 Å. In the second Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.57 Å. In the third Zr4+ site, Zr4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.23 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Tm3+ and two Zr4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Tm3+ and two Zr4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Tm3+ and two Zr4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tm3+ and two Zr4+ atoms. In the fifth O2- site, O2- is bonded to three Tm3+ and one Zr4+ atom to form distorted OTm3Zr tetrahedra that share corners with six OTm2Zr2 tetrahedra and edges with three OTm3Zr tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Tm3+ and two Zr4+ atoms. In the seventh O2- site, O2- is bonded to two Tm3+ and two equivalent Zr4+ atoms to form a mixture of distorted edge and corner-sharing OTm2Zr2 tetrahedra. In the eighth O2- site, O2- is bonded to two Tm3+ and two equivalent Zr4+ atoms to form distorted OTm2Zr2 tetrahedra that share corners with six OTm3Zr tetrahedra and edges with three OTm2Zr2 tetrahedra. In the ninth O2- site, O2- is bonded to three Tm3+ and one Zr4+ atom to form a mixture of edge and corner-sharing OTm3Zr tetrahedra. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Tm3+ and one Zr4+ atom. In the eleventh O2- site, O2- is bonded to three Tm3+ and one Zr4+ atom to form a mixture of edge and corner-sharing OTm3Zr tetrahedra. In the twelfth O2- site, O2- is bonded to three Tm3+ and one Zr4+ atom to form distorted OTm3Zr tetrahedra that share corners with six OTm3Zr tetrahedra and edges with three OTm2Zr2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm2GeO5 by Materials Project

Tm2GeO5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Tm–O bond distances ranging from 1.79–2.29 Å. In the second Tm3+ site, Tm3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Tm–O bond distances ranging from 1.57–2.28 Å. In the third Tm3+ site, Tm3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Tm–O bond distances ranging from 1.56–2.27 Å. In the fourth Tm3+ site, Tm3+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Tm–O bond distances ranging from 1.79–2.28 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Ge–O bond distances ranging from 1.62–2.09 Å. In the second Ge4+ site, Ge4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ge–O bond distances ranging from 1.23–1.94 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Tm3+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tm3+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Tm3+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Tm3+ and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Tm3+ and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Tm3+ and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tm3+ and one Ge4+ atom. In the eighth O2- site, O2- is bonded in an L-shaped geometry to two Tm3+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Tm3+ and one Ge4+ atom. In the tenth O2- site, O2- is bonded in an L-shaped geometry to two Tm3+ atoms.

36 MATERIALS SCIENCE↗