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DOE OSTI2020

Materials Data on ErTe2 by Materials Project

ErTe2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Er3+ is bonded in a 9-coordinate geometry to nine Te+1.50- atoms. There are one shorter (3.15 Å) and eight longer (3.26 Å) Er–Te bond lengths. There are two inequivalent Te+1.50- sites. In the first Te+1.50- site, Te+1.50- is bonded to five equivalent Er3+ atoms to form a mixture of distorted edge and corner-sharing TeEr5 trigonal bipyramids. In the second Te+1.50- site, Te+1.50- is bonded in a 8-coordinate geometry to four equivalent Er3+ and four equivalent Te+1.50- atoms. All Te–Te bond lengths are 3.13 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyTe2 by Materials Project

DyTe2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Dy3+ is bonded in a 9-coordinate geometry to nine Te+1.50- atoms. There are a spread of Dy–Te bond distances ranging from 3.18–3.28 Å. There are two inequivalent Te+1.50- sites. In the first Te+1.50- site, Te+1.50- is bonded to five equivalent Dy3+ atoms to form a mixture of distorted edge and corner-sharing TeDy5 trigonal bipyramids. In the second Te+1.50- site, Te+1.50- is bonded in a 8-coordinate geometry to four equivalent Dy3+ and four equivalent Te+1.50- atoms. All Te–Te bond lengths are 3.14 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoTe2 by Materials Project

HoTe2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ho3+ is bonded in a 9-coordinate geometry to nine Te+1.50- atoms. There are a spread of Ho–Te bond distances ranging from 3.16–3.27 Å. There are two inequivalent Te+1.50- sites. In the first Te+1.50- site, Te+1.50- is bonded to five equivalent Ho3+ atoms to form a mixture of distorted edge and corner-sharing TeHo5 trigonal bipyramids. In the second Te+1.50- site, Te+1.50- is bonded in a 8-coordinate geometry to four equivalent Ho3+ and four equivalent Te+1.50- atoms. All Te–Te bond lengths are 3.14 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmTe2 by Materials Project

SmTe2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Sm3+ is bonded in a 9-coordinate geometry to nine Te+1.50- atoms. There are a spread of Sm–Te bond distances ranging from 3.24–3.32 Å. There are two inequivalent Te+1.50- sites. In the first Te+1.50- site, Te+1.50- is bonded in a 8-coordinate geometry to four equivalent Sm3+ and four equivalent Te+1.50- atoms. All Te–Te bond lengths are 3.17 Å. In the second Te+1.50- site, Te+1.50- is bonded to five equivalent Sm3+ atoms to form a mixture of distorted edge and corner-sharing TeSm5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb12Tl(Te3As)4 by Materials Project

Nb12Tl(AsTe3)4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are nine inequivalent Nb+2.92+ sites. In the first Nb+2.92+ site, Nb+2.92+ is bonded to two equivalent As3- and four Te2- atoms to form a mixture of corner, edge, and face-sharing NbTe4As2 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. Both Nb–As bond lengths are 2.68 Å. There are a spread of Nb–Te bond distances ranging from 2.75–2.95 Å. In the second Nb+2.92+ site, Nb+2.92+ is bonded to two equivalent As3- and four Te2- atoms to form a mixture of distorted corner, edge, and face-sharing NbTe4As2 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. Both Nb–As bond lengths are 2.68 Å. There are a spread of Nb–Te bond distances ranging from 2.77–2.97 Å. In the third Nb+2.92+ site, Nb+2.92+ is bonded to two equivalent As3- and four Te2- atoms to form a mixture of corner, edge, and face-sharing NbTe4As2 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. Both Nb–As bond lengths are 2.68 Å. There are a spread of Nb–Te bond distances ranging from 2.75–2.95 Å. In the fourth Nb+2.92+ site, Nb+2.92+ is bonded to two equivalent As3- and four Te2- atoms to form a mixture of distorted corner, edge, and face-sharing NbTe4As2 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. Both Nb–As bond lengths are 2.68 Å. There are a spread of Nb–Te bond distances ranging from 2.77–2.98 Å. In the fifth Nb+2.92+ site, Nb+2.92+ is bonded to two equivalent As3- and four Te2- atoms to form a mixture of distorted corner, edge, and face-sharing NbTe4As2 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. Both Nb–As bond lengths are 2.68 Å. There are a spread of Nb–Te bond distances ranging from 2.77–2.97 Å. In the sixth Nb+2.92+ site, Nb+2.92+ is bonded to two equivalent As3- and four Te2- atoms to form a mixture of corner, edge, and face-sharing NbTe4As2 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. Both Nb–As bond lengths are 2.68 Å. There are a spread of Nb–Te bond distances ranging from 2.75–2.95 Å. In the seventh Nb+2.92+ site, Nb+2.92+ is bonded to two As3- and four Te2- atoms to form a mixture of distorted corner, edge, and face-sharing NbTe4As2 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. Both Nb–As bond lengths are 2.68 Å. There are a spread of Nb–Te bond distances ranging from 2.77–2.98 Å. In the eighth Nb+2.92+ site, Nb+2.92+ is bonded to two As3- and four Te2- atoms to form a mixture of distorted corner, edge, and face-sharing NbTe4As2 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. Both Nb–As bond lengths are 2.68 Å. There are a spread of Nb–Te bond distances ranging from 2.77–2.98 Å. In the ninth Nb+2.92+ site, Nb+2.92+ is bonded to two As3- and four Te2- atoms to form a mixture of distorted corner, edge, and face-sharing NbTe4As2 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. Both Nb–As bond lengths are 2.68 Å. There are a spread of Nb–Te bond distances ranging from 2.77–2.98 Å. Tl1+ is bonded in a 9-coordinate geometry to nine Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.28–3.71 Å. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded to six Nb+2.92+ atoms to form distorted face-sharing AsNb6 pentagonal pyramids. In the second As3- site, As3- is bonded to six Nb+2.92+ atoms to form distorted face-sharing AsNb6 pentagonal pyramids. In the third As3- site, As3- is bonded to six Nb+2.92+ atoms to form distorted face-sharing AsNb6 pentagonal pyramids. There are nine inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to four Nb+2.92+ atoms. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to four Nb+2.92+ and one Tl1+ atom. In the third Te2- site, Te2- is bonded in a 4-coordinate geometry to four Nb+2.92+ atoms. In the fourth Te2- site, Te2- is bonded in a 5-coordinate geometry to four Nb+2.92+ and one Tl1+ atom. In the fifth Te2- site, Te2- is bonded in a 5-coordinate geometry to four Nb+2.92+ and one Tl1+ atom. In the sixth Te2- site, Te2- is bonded in a 4-coordinate geometry to four Nb+2.92+ atoms. In the seventh Te2- site, Te2- is bonded in a 5-coordinate geometry to four Nb+2.92+ and one Tl1+ atom. In the eighth Te2- site, Te2- is bonded in a 5-coordinate geometry to four Nb+2.92+ and one Tl1+ atom. In the ninth Te2- site, Te2- is bonded in a 5-coordinate geometry to four Nb+2.92+ and one Tl1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YTe2 by Materials Project

YTe2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Y3+ is bonded in a 9-coordinate geometry to nine Te+1.50- atoms. There are a spread of Y–Te bond distances ranging from 3.20–3.29 Å. There are two inequivalent Te+1.50- sites. In the first Te+1.50- site, Te+1.50- is bonded in a 8-coordinate geometry to four equivalent Y3+ and four equivalent Te+1.50- atoms. All Te–Te bond lengths are 3.15 Å. In the second Te+1.50- site, Te+1.50- is bonded to five equivalent Y3+ atoms to form a mixture of distorted edge and corner-sharing TeY5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs6Ho21Te34Cl by Materials Project

Cs6Ho21Te34Cl crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to eight Te2- and one Cl1- atom. There are a spread of Cs–Te bond distances ranging from 3.97–4.38 Å. The Cs–Cl bond length is 3.65 Å. In the second Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to eight Te2- and one Cl1- atom. There are a spread of Cs–Te bond distances ranging from 4.03–4.40 Å. The Cs–Cl bond length is 3.62 Å. There are eight inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six Te2- atoms to form edge-sharing HoTe6 octahedra. There are a spread of Ho–Te bond distances ranging from 3.06–3.09 Å. In the second Ho3+ site, Ho3+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing HoTe6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are a spread of Ho–Te bond distances ranging from 2.97–3.15 Å. In the third Ho3+ site, Ho3+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing HoTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Ho–Te bond distances ranging from 3.04–3.11 Å. In the fourth Ho3+ site, Ho3+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing HoTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Ho–Te bond distances ranging from 3.06–3.10 Å. In the fifth Ho3+ site, Ho3+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing HoTe6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Ho–Te bond distances ranging from 2.95–3.21 Å. In the sixth Ho3+ site, Ho3+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing HoTe6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Ho–Te bond distances ranging from 3.05–3.11 Å. In the seventh Ho3+ site, Ho3+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing HoTe6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are two shorter (3.07 Å) and four longer (3.08 Å) Ho–Te bond lengths. In the eighth Ho3+ site, Ho3+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing HoTe6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Ho–Te bond distances ranging from 3.04–3.11 Å. There are ten inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three Cs1+ and three Ho3+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three Cs1+ and three Ho3+ atoms. In the third Te2- site, Te2- is bonded to one Cs1+ and four Ho3+ atoms to form distorted TeCsHo4 trigonal bipyramids that share a cornercorner with one ClCs6 octahedra, corners with five TeCsHo4 trigonal bipyramids, an edgeedge with one TeHo5 square pyramid, and edges with four TeCsHo4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 51°. In the fourth Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to one Cs1+ and three Ho3+ atoms. In the fifth Te2- site, Te2- is bonded to one Cs1+ and four Ho3+ atoms to form distorted TeCsHo4 trigonal bipyramids that share a cornercorner with one ClCs6 octahedra, corners with four TeCsHo4 trigonal bipyramids, and edges with five TeCsHo4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 52°. In the sixth Te2- site, Te2- is bonded to one Cs1+ and four Ho3+ atoms to form distorted TeCsHo4 trigonal bipyramids that share a cornercorner with one ClCs6 octahedra, a cornercorner with one TeHo5 square pyramid, corners with three TeCsHo4 trigonal bipyramids, an edgeedge with one TeHo5 square pyramid, and edges with five TeCsHo4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 50°. In the seventh Te2- site, Te2- is bonded in a 3-coordinate geometry to three Cs1+ and three Ho3+ atoms. In the eighth Te2- site, Te2- is bonded to one Cs1+ and four Ho3+ atoms to form distorted TeCsHo4 trigonal bipyramids that share a cornercorner with one ClCs6 octahedra, a cornercorner with one TeHo5 square pyramid, corners with five TeCsHo4 trigonal bipyramids, an edgeedge with one TeHo5 square pyramid, and edges with five TeCsHo4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 50°. In the ninth Te2- site, Te2- is bonded to one Cs1+ and four Ho3+ atoms to form distorted TeCsHo4 trigonal bipyramids that share a cornercorner with one ClCs6 octahedra, a cornercorner with one TeHo5 square pyramid, corners with four TeCsHo4 trigonal bipyramids, and edges with five TeCsHo4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 49°. In the tenth Te2- site, Te2- is bonded to five Ho3+ atoms to form TeHo5 square pyramids that share corners with six TeCsHo4 trigonal bipyramids, an edgeedge with one TeHo5 square pyramid, and edges with six TeCsHo4 trigonal bipyramids. Cl1- is bonded to six Cs1+ atoms to form ClCs6 octahedra that share corners with twenty TeCsHo4 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag5Te2Br by Materials Project

Ag5Te2Br crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are ten inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to one Ag1+, two Te2-, and two Br1- atoms. The Ag–Ag bond length is 2.93 Å. There are one shorter (2.80 Å) and one longer (2.85 Å) Ag–Te bond lengths. There are one shorter (2.83 Å) and one longer (3.06 Å) Ag–Br bond lengths. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to one Ag1+, two Te2-, and two Br1- atoms. The Ag–Ag bond length is 2.93 Å. There are one shorter (2.81 Å) and one longer (2.85 Å) Ag–Te bond lengths. There are one shorter (2.83 Å) and one longer (3.05 Å) Ag–Br bond lengths. In the third Ag1+ site, Ag1+ is bonded in a 9-coordinate geometry to six Ag1+ and three Te2- atoms. There are two shorter (2.94 Å) and two longer (2.99 Å) Ag–Ag bond lengths. There are a spread of Ag–Te bond distances ranging from 2.85–3.01 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to one Ag1+, three Te2-, and one Br1- atom. There are a spread of Ag–Te bond distances ranging from 2.88–3.40 Å. The Ag–Br bond length is 2.88 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to one Ag1+, three Te2-, and one Br1- atom. There are a spread of Ag–Te bond distances ranging from 2.88–3.42 Å. The Ag–Br bond length is 2.88 Å. In the sixth Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to two Ag1+, two Te2-, and one Br1- atom. The Ag–Ag bond length is 3.11 Å. There are one shorter (2.82 Å) and one longer (2.83 Å) Ag–Te bond lengths. The Ag–Br bond length is 2.88 Å. In the seventh Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to four Ag1+ and four Te2- atoms. There are a spread of Ag–Ag bond distances ranging from 3.03–3.10 Å. There are a spread of Ag–Te bond distances ranging from 2.86–3.17 Å. In the eighth Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to two Ag1+, two Te2-, and one Br1- atom. There are one shorter (2.82 Å) and one longer (2.83 Å) Ag–Te bond lengths. The Ag–Br bond length is 2.89 Å. In the ninth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to one Ag1+, three Te2-, and one Br1- atom. There are a spread of Ag–Te bond distances ranging from 2.78–2.95 Å. The Ag–Br bond length is 3.06 Å. In the tenth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to one Ag1+, three Te2-, and one Br1- atom. There are a spread of Ag–Te bond distances ranging from 2.78–2.95 Å. The Ag–Br bond length is 3.06 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 8-coordinate geometry to eight Ag1+ atoms. In the second Te2- site, Te2- is bonded in a 8-coordinate geometry to eight Ag1+ atoms. In the third Te2- site, Te2- is bonded in a 6-coordinate geometry to six Ag1+ atoms. In the fourth Te2- site, Te2- is bonded in a 5-coordinate geometry to five Ag1+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to five Ag1+ atoms. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to five Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag10Te4BrCl by Materials Project

Ag10Te4BrCl crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are ten inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to one Ag1+, two Te2-, one Br1-, and one Cl1- atom. The Ag–Ag bond length is 2.99 Å. There are one shorter (2.81 Å) and one longer (2.86 Å) Ag–Te bond lengths. The Ag–Br bond length is 3.07 Å. The Ag–Cl bond length is 2.72 Å. In the second Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to one Ag1+, three Te2-, and one Cl1- atom. The Ag–Ag bond length is 2.92 Å. There are a spread of Ag–Te bond distances ranging from 2.88–3.34 Å. The Ag–Cl bond length is 2.80 Å. In the third Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to one Ag1+, two Te2-, one Br1-, and one Cl1- atom. The Ag–Ag bond length is 2.93 Å. There are one shorter (2.79 Å) and one longer (2.85 Å) Ag–Te bond lengths. The Ag–Br bond length is 2.82 Å. The Ag–Cl bond length is 3.05 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to one Ag1+, three Te2-, and one Br1- atom. The Ag–Ag bond length is 2.92 Å. There are a spread of Ag–Te bond distances ranging from 2.88–3.38 Å. The Ag–Br bond length is 2.91 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to two Ag1+, two Te2-, and one Cl1- atom. There are one shorter (3.08 Å) and one longer (3.12 Å) Ag–Ag bond lengths. There are one shorter (2.82 Å) and one longer (2.84 Å) Ag–Te bond lengths. The Ag–Cl bond length is 2.81 Å. In the sixth Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to two Ag1+, two Te2-, and one Br1- atom. There are one shorter (3.02 Å) and one longer (3.09 Å) Ag–Ag bond lengths. There are one shorter (2.82 Å) and one longer (2.84 Å) Ag–Te bond lengths. The Ag–Br bond length is 2.90 Å. In the seventh Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four Ag1+ and four Te2- atoms. There are one shorter (3.03 Å) and one longer (3.04 Å) Ag–Ag bond lengths. There are a spread of Ag–Te bond distances ranging from 2.85–3.09 Å. In the eighth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to one Ag1+, three Te2-, and one Cl1- atom. There are a spread of Ag–Te bond distances ranging from 2.78–2.93 Å. The Ag–Cl bond length is 3.04 Å. In the ninth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to one Ag1+, three Te2-, and one Br1- atom. There are a spread of Ag–Te bond distances ranging from 2.78–2.93 Å. The Ag–Br bond length is 3.05 Å. In the tenth Ag1+ site, Ag1+ is bonded in a 9-coordinate geometry to six Ag1+ and three Te2- atoms. There are a spread of Ag–Te bond distances ranging from 2.86–3.01 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to six Ag1+ atoms. In the second Te2- site, Te2- is bonded in a 8-coordinate geometry to eight Ag1+ atoms. In the third Te2- site, Te2- is bonded in a 8-coordinate geometry to eight Ag1+ atoms. In the fourth Te2- site, Te2- is bonded in a 5-coordinate geometry to five Ag1+ atoms. Br1- is bonded in a 5-coordinate geometry to five Ag1+ atoms. Cl1- is bonded in a 5-coordinate geometry to five Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Tb7Te12 by Materials Project

Cs3Tb7Te12 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.87–4.00 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.78–4.01 Å. In the third Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.75–4.26 Å. There are seven inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing TbTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Tb–Te bond distances ranging from 3.05–3.24 Å. In the second Tb3+ site, Tb3+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing TbTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Tb–Te bond distances ranging from 3.04–3.22 Å. In the third Tb3+ site, Tb3+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing TbTe6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Tb–Te bond distances ranging from 3.08–3.15 Å. In the fourth Tb3+ site, Tb3+ is bonded to six Te2- atoms to form edge-sharing TbTe6 octahedra. There are a spread of Tb–Te bond distances ranging from 3.08–3.22 Å. In the fifth Tb3+ site, Tb3+ is bonded to six Te2- atoms to form edge-sharing TbTe6 octahedra. There are a spread of Tb–Te bond distances ranging from 3.05–3.24 Å. In the sixth Tb3+ site, Tb3+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing TbTe6 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Tb–Te bond distances ranging from 3.05–3.19 Å. In the seventh Tb3+ site, Tb3+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing TbTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Tb–Te bond distances ranging from 3.05–3.20 Å. There are twelve inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Tb3+ atoms. In the second Te2- site, Te2- is bonded to two equivalent Cs1+ and three Tb3+ atoms to form distorted TeCs2Tb3 square pyramids that share corners with two equivalent TeCsTb4 trigonal bipyramids, edges with four TeCs2Tb3 square pyramids, and an edgeedge with one TeCsTb4 trigonal bipyramid. In the third Te2- site, Te2- is bonded to five Tb3+ atoms to form TeTb5 square pyramids that share corners with four TeCs2Tb3 trigonal bipyramids, edges with two equivalent TeTb5 square pyramids, and edges with three TeCsTb4 trigonal bipyramids. In the fourth Te2- site, Te2- is bonded to five Tb3+ atoms to form TeTb5 square pyramids that share corners with four TeCs2Tb3 trigonal bipyramids, edges with four TeCs2Tb3 square pyramids, and edges with three TeCsTb4 trigonal bipyramids. In the fifth Te2- site, Te2- is bonded in a 6-coordinate geometry to three Cs1+ and three Tb3+ atoms. In the sixth Te2- site, Te2- is bonded to two equivalent Cs1+ and three Tb3+ atoms to form distorted TeCs2Tb3 trigonal bipyramids that share corners with four TeTb5 square pyramids, corners with three TeCsTb4 trigonal bipyramids, an edgeedge with one TeTb5 square pyramid, and edges with four TeCs2Tb3 trigonal bipyramids. In the seventh Te2- site, Te2- is bonded to one Cs1+ and four Tb3+ atoms to form distorted TeCsTb4 trigonal bipyramids that share corners with five TeCsTb4 trigonal bipyramids and edges with two equivalent TeTb5 square pyramids. In the eighth Te2- site, Te2- is bonded to one Cs1+ and four Tb3+ atoms to form distorted TeCsTb4 trigonal bipyramids that share corners with two equivalent TeCs2Tb3 square pyramids, corners with four TeCsTb4 trigonal bipyramids, edges with three TeCs2Tb3 square pyramids, and edges with two equivalent TeCs2Tb3 trigonal bipyramids. In the ninth Te2- site, Te2- is bonded in a 6-coordinate geometry to three Cs1+ and three Tb3+ atoms. In the tenth Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Tb3+ atoms. In the eleventh Te2- site, Te2- is bonded to two equivalent Cs1+ and three Tb3+ atoms to form distorted TeCs2Tb3 trigonal bipyramids that share corners with four TeTb5 square pyramids, an edgeedge with one TeTb5 square pyramid, and edges with six TeCsTb4 trigonal bipyramids. In the twelfth Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Tb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Sm7Te12 by Materials Project

Cs3Sm7Te12 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.89–4.02 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.79–4.04 Å. In the third Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.75–4.24 Å. There are seven inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing SmTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Sm–Te bond distances ranging from 3.10–3.28 Å. In the second Sm3+ site, Sm3+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing SmTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Sm–Te bond distances ranging from 3.09–3.27 Å. In the third Sm3+ site, Sm3+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing SmTe6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Sm–Te bond distances ranging from 3.09–3.24 Å. In the fourth Sm3+ site, Sm3+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing SmTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Sm–Te bond distances ranging from 3.09–3.25 Å. In the fifth Sm3+ site, Sm3+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing SmTe6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Sm–Te bond distances ranging from 3.11–3.19 Å. In the sixth Sm3+ site, Sm3+ is bonded to six Te2- atoms to form edge-sharing SmTe6 octahedra. There are a spread of Sm–Te bond distances ranging from 3.11–3.28 Å. In the seventh Sm3+ site, Sm3+ is bonded to six Te2- atoms to form edge-sharing SmTe6 octahedra. There are a spread of Sm–Te bond distances ranging from 3.08–3.30 Å. There are twelve inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Sm3+ atoms. In the second Te2- site, Te2- is bonded to two equivalent Cs1+ and three Sm3+ atoms to form distorted TeCs2Sm3 square pyramids that share corners with two equivalent TeCsSm4 trigonal bipyramids, edges with four TeSm5 square pyramids, and an edgeedge with one TeCsSm4 trigonal bipyramid. In the third Te2- site, Te2- is bonded in a 6-coordinate geometry to three Cs1+ and three Sm3+ atoms. In the fourth Te2- site, Te2- is bonded to two equivalent Cs1+ and three Sm3+ atoms to form distorted TeCs2Sm3 square pyramids that share corners with four TeSm5 square pyramids, corners with three TeCsSm4 trigonal bipyramids, edges with three TeSm5 square pyramids, and edges with two equivalent TeCs2Sm3 trigonal bipyramids. In the fifth Te2- site, Te2- is bonded in a 6-coordinate geometry to three Cs1+ and three Sm3+ atoms. In the sixth Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Sm3+ atoms. In the seventh Te2- site, Te2- is bonded to one Cs1+ and four Sm3+ atoms to form distorted TeCsSm4 trigonal bipyramids that share corners with two equivalent TeCs2Sm3 square pyramids, corners with three TeCsSm4 trigonal bipyramids, and edges with two equivalent TeSm5 square pyramids. In the eighth Te2- site, Te2- is bonded to one Cs1+ and four Sm3+ atoms to form distorted TeCsSm4 trigonal bipyramids that share corners with three TeCs2Sm3 square pyramids, corners with three TeCsSm4 trigonal bipyramids, edges with three TeSm5 square pyramids, and edges with two equivalent TeCs2Sm3 trigonal bipyramids. In the ninth Te2- site, Te2- is bonded to five Sm3+ atoms to form TeSm5 square pyramids that share corners with two equivalent TeCs2Sm3 square pyramids, corners with two equivalent TeCs2Sm3 trigonal bipyramids, edges with three TeSm5 square pyramids, and edges with two equivalent TeCsSm4 trigonal bipyramids. In the tenth Te2- site, Te2- is bonded to five Sm3+ atoms to form TeSm5 square pyramids that share corners with two equivalent TeCs2Sm3 square pyramids, corners with two equivalent TeCs2Sm3 trigonal bipyramids, edges with four TeSm5 square pyramids, and edges with three TeCsSm4 trigonal bipyramids. In the eleventh Te2- site, Te2- is bonded to two equivalent Cs1+ and three Sm3+ atoms to form distorted TeCs2Sm3 trigonal bipyramids that share corners with four TeSm5 square pyramids, edges with three TeSm5 square pyramids, and edges with four TeCsSm4 trigonal bipyramids. In the twelfth Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Sm3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbTe2 by Materials Project

YbTe2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Yb3+ is bonded in a 9-coordinate geometry to nine Te+1.50- atoms. There are a spread of Yb–Te bond distances ranging from 3.19–3.50 Å. There are two inequivalent Te+1.50- sites. In the first Te+1.50- site, Te+1.50- is bonded in a 8-coordinate geometry to four equivalent Yb3+ and four equivalent Te+1.50- atoms. All Te–Te bond lengths are 3.10 Å. In the second Te+1.50- site, Te+1.50- is bonded to five equivalent Yb3+ atoms to form a mixture of distorted edge and corner-sharing TeYb5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs6Dy21Te34Cl by Materials Project

Cs6Dy21Te34Cl crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to eight Te2- and one Cl1- atom. There are a spread of Cs–Te bond distances ranging from 3.98–4.39 Å. The Cs–Cl bond length is 3.67 Å. In the second Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to eight Te2- and one Cl1- atom. There are a spread of Cs–Te bond distances ranging from 4.03–4.42 Å. The Cs–Cl bond length is 3.63 Å. There are eight inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to six Te2- atoms to form edge-sharing DyTe6 octahedra. There are a spread of Dy–Te bond distances ranging from 3.07–3.11 Å. In the second Dy3+ site, Dy3+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing DyTe6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are a spread of Dy–Te bond distances ranging from 2.98–3.16 Å. In the third Dy3+ site, Dy3+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing DyTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Dy–Te bond distances ranging from 3.06–3.12 Å. In the fourth Dy3+ site, Dy3+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing DyTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Dy–Te bond distances ranging from 3.07–3.11 Å. In the fifth Dy3+ site, Dy3+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing DyTe6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Dy–Te bond distances ranging from 2.96–3.22 Å. In the sixth Dy3+ site, Dy3+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing DyTe6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Dy–Te bond distances ranging from 3.06–3.12 Å. In the seventh Dy3+ site, Dy3+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing DyTe6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are two shorter (3.08 Å) and four longer (3.09 Å) Dy–Te bond lengths. In the eighth Dy3+ site, Dy3+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing DyTe6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Dy–Te bond distances ranging from 3.04–3.12 Å. There are ten inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three Cs1+ and three Dy3+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three Cs1+ and three Dy3+ atoms. In the third Te2- site, Te2- is bonded to one Cs1+ and four Dy3+ atoms to form distorted TeCsDy4 trigonal bipyramids that share a cornercorner with one ClCs6 octahedra, corners with five TeCsDy4 trigonal bipyramids, an edgeedge with one TeDy5 square pyramid, and edges with four TeCsDy4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 51°. In the fourth Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to one Cs1+ and three Dy3+ atoms. In the fifth Te2- site, Te2- is bonded to one Cs1+ and four Dy3+ atoms to form distorted TeCsDy4 trigonal bipyramids that share a cornercorner with one ClCs6 octahedra, corners with four TeCsDy4 trigonal bipyramids, and edges with five TeCsDy4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 52°. In the sixth Te2- site, Te2- is bonded to one Cs1+ and four Dy3+ atoms to form distorted TeCsDy4 trigonal bipyramids that share a cornercorner with one ClCs6 octahedra, a cornercorner with one TeDy5 square pyramid, corners with three TeCsDy4 trigonal bipyramids, an edgeedge with one TeDy5 square pyramid, and edges with five TeCsDy4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 50°. In the seventh Te2- site, Te2- is bonded in a 3-coordinate geometry to three Cs1+ and three Dy3+ atoms. In the eighth Te2- site, Te2- is bonded to one Cs1+ and four Dy3+ atoms to form distorted TeCsDy4 trigonal bipyramids that share a cornercorner with one ClCs6 octahedra, a cornercorner with one TeDy5 square pyramid, corners with five TeCsDy4 trigonal bipyramids, an edgeedge with one TeDy5 square pyramid, and edges with five TeCsDy4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 51°. In the ninth Te2- site, Te2- is bonded to one Cs1+ and four Dy3+ atoms to form distorted TeCsDy4 trigonal bipyramids that share a cornercorner with one ClCs6 octahedra, a cornercorner with one TeDy5 square pyramid, corners with four TeCsDy4 trigonal bipyramids, and edges with five TeCsDy4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 49°. In the tenth Te2- site, Te2- is bonded to five Dy3+ atoms to form TeDy5 square pyramids that share corners with six TeCsDy4 trigonal bipyramids, an edgeedge with one TeDy5 square pyramid, and edges with six TeCsDy4 trigonal bipyramids. Cl1- is bonded to six Cs1+ atoms to form ClCs6 octahedra that share corners with twenty TeCsDy4 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb12TlTe15As by Materials Project

Nb12TlAsTe15 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are nine inequivalent Nb+2.67+ sites. In the first Nb+2.67+ site, Nb+2.67+ is bonded to six Te2- atoms to form a mixture of distorted corner, edge, and face-sharing NbTe6 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of Nb–Te bond distances ranging from 2.78–2.98 Å. In the second Nb+2.67+ site, Nb+2.67+ is bonded to six Te2- atoms to form a mixture of distorted corner, edge, and face-sharing NbTe6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Nb–Te bond distances ranging from 2.78–3.03 Å. In the third Nb+2.67+ site, Nb+2.67+ is bonded to six Te2- atoms to form distorted NbTe6 octahedra that share corners with eight NbTe6 octahedra, edges with four NbTe5As octahedra, and faces with two NbTe6 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of Nb–Te bond distances ranging from 2.79–2.98 Å. In the fourth Nb+2.67+ site, Nb+2.67+ is bonded to six Te2- atoms to form distorted NbTe6 octahedra that share corners with eight NbTe6 octahedra, edges with four NbTe5As octahedra, and faces with two NbTe6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Nb–Te bond distances ranging from 2.78–3.04 Å. In the fifth Nb+2.67+ site, Nb+2.67+ is bonded to six Te2- atoms to form distorted NbTe6 octahedra that share corners with eight NbTe6 octahedra, edges with four NbTe5As octahedra, and faces with two NbTe6 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of Nb–Te bond distances ranging from 2.79–2.97 Å. In the sixth Nb+2.67+ site, Nb+2.67+ is bonded to six Te2- atoms to form distorted NbTe6 octahedra that share corners with eight NbTe6 octahedra, edges with four NbTe5As octahedra, and faces with two NbTe6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Nb–Te bond distances ranging from 2.78–3.03 Å. In the seventh Nb+2.67+ site, Nb+2.67+ is bonded to one As3- and five Te2- atoms to form distorted NbTe5As octahedra that share corners with eight NbTe6 octahedra, edges with four NbTe6 octahedra, and faces with two NbTe5As octahedra. The corner-sharing octahedra tilt angles range from 43–58°. The Nb–As bond length is 2.74 Å. There are a spread of Nb–Te bond distances ranging from 2.79–2.99 Å. In the eighth Nb+2.67+ site, Nb+2.67+ is bonded to one As3- and five Te2- atoms to form distorted NbTe5As octahedra that share corners with eight NbTe6 octahedra, edges with four NbTe5As octahedra, and faces with two NbTe5As octahedra. The corner-sharing octahedra tilt angles range from 43–58°. The Nb–As bond length is 2.74 Å. There are a spread of Nb–Te bond distances ranging from 2.79–2.99 Å. In the ninth Nb+2.67+ site, Nb+2.67+ is bonded to one As3- and five Te2- atoms to form distorted NbTe5As octahedra that share corners with eight NbTe6 octahedra, edges with four NbTe5As octahedra, and faces with two NbTe5As octahedra. The corner-sharing octahedra tilt angles range from 43–58°. The Nb–As bond length is 2.74 Å. There are a spread of Nb–Te bond distances ranging from 2.79–2.98 Å. Tl1+ is bonded in a 9-coordinate geometry to nine Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.33–3.76 Å. As3- is bonded to six Nb+2.67+ atoms to form distorted AsNb6 pentagonal pyramids that share faces with two equivalent TeNb6 pentagonal pyramids. There are eleven inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to four Nb+2.67+ and one Tl1+ atom. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to four Nb+2.67+ atoms. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to four Nb+2.67+ and one Tl1+ atom. In the fourth Te2- site, Te2- is bonded in a 4-coordinate geometry to four Nb+2.67+ atoms. In the fifth Te2- site, Te2- is bonded in a 5-coordinate geometry to four Nb+2.67+ and one Tl1+ atom. In the sixth Te2- site, Te2- is bonded in a 4-coordinate geometry to four Nb+2.67+ atoms. In the seventh Te2- site, Te2- is bonded in a 5-coordinate geometry to four Nb+2.67+ and one Tl1+ atom. In the eighth Te2- site, Te2- is bonded in a 5-coordinate geometry to four Nb+2.67+ and one Tl1+ atom. In the ninth Te2- site, Te2- is bonded in a 5-coordinate geometry to four Nb+2.67+ and one Tl1+ atom. In the tenth Te2- site, Te2- is bonded to six Nb+2.67+ atoms to form distorted TeNb6 pentagonal pyramids that share faces with two equivalent AsNb6 pentagonal pyramids. In the eleventh Te2- site, Te2- is bonded to six Nb+2.67+ atoms to form distorted face-sharing TeNb6 pentagonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdTe2 by Materials Project

GdTe2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Gd3+ is bonded in a 9-coordinate geometry to nine Te+1.50- atoms. There are a spread of Gd–Te bond distances ranging from 3.19–3.30 Å. There are two inequivalent Te+1.50- sites. In the first Te+1.50- site, Te+1.50- is bonded in a 8-coordinate geometry to four equivalent Gd3+ and four equivalent Te+1.50- atoms. All Te–Te bond lengths are 3.12 Å. In the second Te+1.50- site, Te+1.50- is bonded to five equivalent Gd3+ atoms to form a mixture of distorted corner and edge-sharing TeGd5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbTe3 by Materials Project

TbTe3 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two TbTe3 sheets oriented in the (0, 1, 0) direction. Tb4+ is bonded in a 9-coordinate geometry to nine Te+1.33- atoms. There are a spread of Tb–Te bond distances ranging from 3.23–3.30 Å. There are two inequivalent Te+1.33- sites. In the first Te+1.33- site, Te+1.33- is bonded in a 5-coordinate geometry to five equivalent Tb4+ atoms. In the second Te+1.33- site, Te+1.33- is bonded in a 6-coordinate geometry to two equivalent Tb4+ and four equivalent Te+1.33- atoms. All Te–Te bond lengths are 3.08 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmTe2 by Materials Project

TmTe2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Tm3+ is bonded in a 9-coordinate geometry to nine Te+1.50- atoms. There are one shorter (3.14 Å) and eight longer (3.25 Å) Tm–Te bond lengths. There are two inequivalent Te+1.50- sites. In the first Te+1.50- site, Te+1.50- is bonded in a 8-coordinate geometry to four equivalent Tm3+ and four equivalent Te+1.50- atoms. All Te–Te bond lengths are 3.13 Å. In the second Te+1.50- site, Te+1.50- is bonded to five equivalent Tm3+ atoms to form a mixture of distorted corner and edge-sharing TeTm5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb12TlTe16 by Materials Project

Nb12TlTe16 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are nine inequivalent Nb+2.58+ sites. In the first Nb+2.58+ site, Nb+2.58+ is bonded to six Te2- atoms to form a mixture of distorted corner, edge, and face-sharing NbTe6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Nb–Te bond distances ranging from 2.80–3.02 Å. In the second Nb+2.58+ site, Nb+2.58+ is bonded to six Te2- atoms to form a mixture of distorted corner, edge, and face-sharing NbTe6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Nb–Te bond distances ranging from 2.80–3.04 Å. In the third Nb+2.58+ site, Nb+2.58+ is bonded to six Te2- atoms to form a mixture of distorted corner, edge, and face-sharing NbTe6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Nb–Te bond distances ranging from 2.80–3.04 Å. In the fourth Nb+2.58+ site, Nb+2.58+ is bonded to six Te2- atoms to form a mixture of distorted corner, edge, and face-sharing NbTe6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Nb–Te bond distances ranging from 2.81–3.04 Å. In the fifth Nb+2.58+ site, Nb+2.58+ is bonded to six Te2- atoms to form a mixture of distorted corner, edge, and face-sharing NbTe6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Nb–Te bond distances ranging from 2.80–3.05 Å. In the sixth Nb+2.58+ site, Nb+2.58+ is bonded to six Te2- atoms to form a mixture of distorted corner, edge, and face-sharing NbTe6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Nb–Te bond distances ranging from 2.80–3.03 Å. In the seventh Nb+2.58+ site, Nb+2.58+ is bonded to six Te2- atoms to form a mixture of distorted corner, edge, and face-sharing NbTe6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Nb–Te bond distances ranging from 2.81–3.05 Å. In the eighth Nb+2.58+ site, Nb+2.58+ is bonded to six Te2- atoms to form a mixture of distorted corner, edge, and face-sharing NbTe6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Nb–Te bond distances ranging from 2.81–3.05 Å. In the ninth Nb+2.58+ site, Nb+2.58+ is bonded to six Te2- atoms to form a mixture of distorted corner, edge, and face-sharing NbTe6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Nb–Te bond distances ranging from 2.81–3.05 Å. Tl1+ is bonded in a 9-coordinate geometry to nine Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.39–3.83 Å. There are twelve inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to six Nb+2.58+ atoms to form distorted face-sharing TeNb6 pentagonal pyramids. In the second Te2- site, Te2- is bonded to six Nb+2.58+ atoms to form distorted face-sharing TeNb6 pentagonal pyramids. In the third Te2- site, Te2- is bonded to six Nb+2.58+ atoms to form distorted face-sharing TeNb6 pentagonal pyramids. In the fourth Te2- site, Te2- is bonded in a 4-coordinate geometry to four Nb+2.58+ atoms. In the fifth Te2- site, Te2- is bonded in a 5-coordinate geometry to four Nb+2.58+ and one Tl1+ atom. In the sixth Te2- site, Te2- is bonded in a 4-coordinate geometry to four Nb+2.58+ atoms. In the seventh Te2- site, Te2- is bonded in a 5-coordinate geometry to four Nb+2.58+ and one Tl1+ atom. In the eighth Te2- site, Te2- is bonded in a 5-coordinate geometry to four Nb+2.58+ and one Tl1+ atom. In the ninth Te2- site, Te2- is bonded in a 4-coordinate geometry to four Nb+2.58+ atoms. In the tenth Te2- site, Te2- is bonded in a 4-coordinate geometry to four Nb+2.58+ and one Tl1+ atom. In the eleventh Te2- site, Te2- is bonded in a 4-coordinate geometry to four Nb+2.58+ and one Tl1+ atom. In the twelfth Te2- site, Te2- is bonded in a 4-coordinate geometry to four Nb+2.58+ and one Tl1+ atom.

36 MATERIALS SCIENCE↗