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DOE OSTI2020

Materials Data on KCeCuTe4 by Materials Project

KCeCuTe4 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Te+1.75- atoms. There are a spread of K–Te bond distances ranging from 3.51–3.74 Å. Ce4+ is bonded in a 9-coordinate geometry to nine Te+1.75- atoms. There are four shorter (3.28 Å) and five longer (3.31 Å) Ce–Te bond lengths. Cu2+ is bonded to four equivalent Te+1.75- atoms to form a mixture of corner and edge-sharing CuTe4 tetrahedra. There are two shorter (2.67 Å) and two longer (2.68 Å) Cu–Te bond lengths. There are three inequivalent Te+1.75- sites. In the first Te+1.75- site, Te+1.75- is bonded in a 8-coordinate geometry to two equivalent K1+, two equivalent Ce4+, and four equivalent Te+1.75- atoms. All Te–Te bond lengths are 3.15 Å. In the second Te+1.75- site, Te+1.75- is bonded in a 8-coordinate geometry to four equivalent K1+ and four equivalent Cu2+ atoms. In the third Te+1.75- site, Te+1.75- is bonded to five equivalent Ce4+ atoms to form a mixture of distorted corner and edge-sharing TeCe5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Te3 by Materials Project

K2Te3 is Magnesium tetraboride-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to eight Te atoms. There are a spread of K–Te bond distances ranging from 3.56–3.96 Å. There are three inequivalent Te sites. In the first Te site, Te is bonded in a 7-coordinate geometry to six equivalent K and one Te atom. The Te–Te bond length is 2.89 Å. In the second Te site, Te is bonded in a 7-coordinate geometry to six equivalent K and one Te atom. The Te–Te bond length is 2.89 Å. In the third Te site, Te is bonded in a 6-coordinate geometry to four equivalent K and two Te atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Nb(TeO4)3 by Materials Project

Li4Nb(TeO4)3 is Ilmenite-derived structured and crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.62 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.71 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share corners with six TeO6 octahedra, an edgeedge with one TeO6 octahedra, edges with two equivalent NbO6 octahedra, and faces with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 40–61°. There are a spread of Li–O bond distances ranging from 2.05–2.36 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share corners with two equivalent TeO6 octahedra, corners with four equivalent NbO6 octahedra, edges with three TeO6 octahedra, and faces with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 39–61°. There are a spread of Li–O bond distances ranging from 2.01–2.40 Å. Nb4+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with four equivalent LiO6 pentagonal pyramids, edges with two equivalent TeO6 octahedra, and edges with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 46°. There are a spread of Nb–O bond distances ranging from 2.01–2.08 Å. There are three inequivalent Te+5.33+ sites. In the first Te+5.33+ site, Te+5.33+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent LiO6 pentagonal pyramids, edges with two equivalent TeO6 octahedra, and edges with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 46°. There is four shorter (1.96 Å) and two longer (1.98 Å) Te–O bond length. In the second Te+5.33+ site, Te+5.33+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with two equivalent LiO6 pentagonal pyramids, edges with two equivalent NbO6 octahedra, and an edgeedge with one LiO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 52°. There are a spread of Te–O bond distances ranging from 2.02–2.12 Å. In the third Te+5.33+ site, Te+5.33+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with two equivalent LiO6 pentagonal pyramids, edges with two equivalent TeO6 octahedra, and an edgeedge with one LiO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 52°. There are a spread of Te–O bond distances ranging from 2.16–2.19 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Nb4+, and one Te+5.33+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and two Te+5.33+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Nb4+, and one Te+5.33+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Te+5.33+ atoms. In the fifth O2- site, O2- is bonded to two Li1+, one Nb4+, and one Te+5.33+ atom to form a mixture of distorted edge and corner-sharing OLi2NbTe trigonal pyramids. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Te+5.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Sb(TeO4)3 by Materials Project

Li4Sb(TeO4)3 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are four inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with eight TeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–68°. There are two shorter (1.95 Å) and two longer (2.16 Å) Li–O bond lengths. In the second Li site, Li is bonded in a distorted see-saw-like geometry to four O atoms. There are two shorter (2.04 Å) and two longer (2.21 Å) Li–O bond lengths. In the third Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are two shorter (1.95 Å) and two longer (2.24 Å) Li–O bond lengths. In the fourth Li site, Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share corners with four equivalent SbO6 octahedra and corners with four TeO6 octahedra. The corner-sharing octahedra tilt angles range from 37–80°. There are two shorter (2.02 Å) and two longer (2.21 Å) Li–O bond lengths. Sb is bonded to six O atoms to form SbO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with four equivalent LiO4 trigonal pyramids, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Sb–O bond distances ranging from 1.99–2.09 Å. There are three inequivalent Te sites. In the first Te site, Te is bonded to six O atoms to form TeO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with two equivalent LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Te–O bond distances ranging from 2.00–2.22 Å. In the second Te site, Te is bonded to six O atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with two equivalent LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Te–O bond distances ranging from 1.91–2.04 Å. In the third Te site, Te is bonded to six O atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with four equivalent LiO4 tetrahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Te–O bond distances ranging from 2.03–2.46 Å. There are six inequivalent O sites. In the first O site, O is bonded to two Li, one Sb, and one Te atom to form distorted corner-sharing OLi2SbTe trigonal pyramids. In the second O site, O is bonded in a distorted trigonal planar geometry to one Li and two Te atoms. In the third O site, O is bonded in a 3-coordinate geometry to one Li, one Sb, and one Te atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Li and two Te atoms. In the fifth O site, O is bonded in a 3-coordinate geometry to one Li, one Sb, and one Te atom. In the sixth O site, O is bonded to two Li and two Te atoms to form distorted corner-sharing OLi2Te2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Ti(TeO4)3 by Materials Project

Li4Ti(TeO4)3 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.60 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (1.97 Å) and two longer (2.26 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.44 Å. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.61 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TeO6 octahedra and edges with two equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Ti–O bond distances ranging from 1.96–2.04 Å. There are three inequivalent Te+5.33+ sites. In the first Te+5.33+ site, Te+5.33+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent TiO6 octahedra and edges with two equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Te–O bond distances ranging from 1.95–1.97 Å. In the second Te+5.33+ site, Te+5.33+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra and edges with two equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Te–O bond distances ranging from 1.93–1.99 Å. In the third Te+5.33+ site, Te+5.33+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TeO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Te–O bond distances ranging from 2.11–2.33 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Ti4+, and one Te+5.33+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Te+5.33+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Ti4+, and one Te+5.33+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Te+5.33+ atoms. In the fifth O2- site, O2- is bonded to two Li1+, one Ti4+, and one Te+5.33+ atom to form distorted OLi2TiTe trigonal pyramids that share corners with two equivalent OLi2Te2 tetrahedra, corners with two equivalent OLi2TiTe trigonal pyramids, and an edgeedge with one OLi2TiTe trigonal pyramid. In the sixth O2- site, O2- is bonded to two Li1+ and two Te+5.33+ atoms to form distorted OLi2Te2 tetrahedra that share corners with four equivalent OLi2Te2 tetrahedra and corners with two equivalent OLi2TiTe trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GeTe7As4 by Materials Project

As2Te3(GeTe)As2Te3 is MAX Phase-like structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one As2Te3 sheet oriented in the (0, 0, 1) direction and one As2Te3(GeTe) sheet oriented in the (0, 0, 1) direction. In the As2Te3 sheet, As1+ is bonded to six Te+1.14- atoms to form a mixture of edge and corner-sharing AsTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.86 Å) and three longer (3.01 Å) As–Te bond lengths. There are two inequivalent Te+1.14- sites. In the first Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three equivalent As1+ atoms. In the second Te+1.14- site, Te+1.14- is bonded to six equivalent As1+ atoms to form edge-sharing TeAs6 octahedra. In the As2Te3(GeTe) sheet, Ge4+ is bonded to six equivalent Te+1.14- atoms to form GeTe6 octahedra that share corners with six equivalent AsTe6 octahedra, edges with six equivalent GeTe6 octahedra, and edges with six equivalent AsTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Ge–Te bond lengths are 2.97 Å. As1+ is bonded to six Te+1.14- atoms to form AsTe6 octahedra that share corners with three equivalent GeTe6 octahedra, edges with three equivalent GeTe6 octahedra, and edges with six equivalent AsTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (2.85 Å) and three longer (3.03 Å) As–Te bond lengths. There are two inequivalent Te+1.14- sites. In the first Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three equivalent As1+ atoms. In the second Te+1.14- site, Te+1.14- is bonded to three equivalent Ge4+ and three equivalent As1+ atoms to form a mixture of edge and corner-sharing TeGe3As3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCeCuTe4 by Materials Project

NaCeCuTe4 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight Te+1.75- atoms. There are four shorter (3.31 Å) and four longer (3.60 Å) Na–Te bond lengths. Ce4+ is bonded in a 9-coordinate geometry to nine Te+1.75- atoms. There are a spread of Ce–Te bond distances ranging from 3.30–3.35 Å. Cu2+ is bonded to four equivalent Te+1.75- atoms to form a mixture of edge and corner-sharing CuTe4 tetrahedra. All Cu–Te bond lengths are 2.72 Å. There are three inequivalent Te+1.75- sites. In the first Te+1.75- site, Te+1.75- is bonded in a 8-coordinate geometry to two equivalent Na1+, two equivalent Ce4+, and four equivalent Te+1.75- atoms. All Te–Te bond lengths are 3.16 Å. In the second Te+1.75- site, Te+1.75- is bonded in a 8-coordinate geometry to four equivalent Na1+ and four equivalent Cu2+ atoms. In the third Te+1.75- site, Te+1.75- is bonded in a 5-coordinate geometry to five equivalent Ce4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb5Te9 by Materials Project

Tb5Te9 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are twelve inequivalent Tb+3.60+ sites. In the first Tb+3.60+ site, Tb+3.60+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Tb–Te bond distances ranging from 3.16–3.36 Å. In the second Tb+3.60+ site, Tb+3.60+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Tb–Te bond distances ranging from 3.14–3.28 Å. In the third Tb+3.60+ site, Tb+3.60+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Tb–Te bond distances ranging from 3.13–3.30 Å. In the fourth Tb+3.60+ site, Tb+3.60+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Tb–Te bond distances ranging from 3.14–3.32 Å. In the fifth Tb+3.60+ site, Tb+3.60+ is bonded in a 9-coordinate geometry to nine Te2- atoms. There are a spread of Tb–Te bond distances ranging from 3.22–3.32 Å. In the sixth Tb+3.60+ site, Tb+3.60+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Tb–Te bond distances ranging from 3.14–3.32 Å. In the seventh Tb+3.60+ site, Tb+3.60+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Tb–Te bond distances ranging from 3.13–3.30 Å. In the eighth Tb+3.60+ site, Tb+3.60+ is bonded in a distorted pentagonal bipyramidal geometry to seven Te2- atoms. There are a spread of Tb–Te bond distances ranging from 3.13–3.17 Å. In the ninth Tb+3.60+ site, Tb+3.60+ is bonded in a 9-coordinate geometry to nine Te2- atoms. There are a spread of Tb–Te bond distances ranging from 3.22–3.32 Å. In the tenth Tb+3.60+ site, Tb+3.60+ is bonded in a distorted pentagonal bipyramidal geometry to seven Te2- atoms. There are a spread of Tb–Te bond distances ranging from 3.13–3.17 Å. In the eleventh Tb+3.60+ site, Tb+3.60+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Tb–Te bond distances ranging from 3.14–3.29 Å. In the twelfth Tb+3.60+ site, Tb+3.60+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Tb–Te bond distances ranging from 3.16–3.36 Å. There are twenty-two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to four Tb+3.60+ and one Te2- atom. The Te–Te bond length is 3.04 Å. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to four Tb+3.60+ atoms. In the third Te2- site, Te2- is bonded in a 6-coordinate geometry to four Tb+3.60+ atoms. In the fourth Te2- site, Te2- is bonded in a 6-coordinate geometry to four Tb+3.60+ and two equivalent Te2- atoms. In the fifth Te2- site, Te2- is bonded to five Tb+3.60+ atoms to form a mixture of distorted corner and edge-sharing TeTb5 trigonal bipyramids. In the sixth Te2- site, Te2- is bonded in a 6-coordinate geometry to four Tb+3.60+ atoms. In the seventh Te2- site, Te2- is bonded in a 6-coordinate geometry to four Tb+3.60+ and two equivalent Te2- atoms. Both Te–Te bond lengths are 3.04 Å. In the eighth Te2- site, Te2- is bonded to five Tb+3.60+ atoms to form a mixture of distorted corner and edge-sharing TeTb5 trigonal bipyramids. In the ninth Te2- site, Te2- is bonded in a 5-coordinate geometry to five Tb+3.60+ atoms. In the tenth Te2- site, Te2- is bonded in a 5-coordinate geometry to five Tb+3.60+ atoms. In the eleventh Te2- site, Te2- is bonded in a 5-coordinate geometry to five Tb+3.60+ atoms. In the twelfth Te2- site, Te2- is bonded in a 5-coordinate geometry to five Tb+3.60+ atoms. In the thirteenth Te2- site, Te2- is bonded in a 5-coordinate geometry to five Tb+3.60+ atoms. In the fourteenth Te2- site, Te2- is bonded in a 5-coordinate geometry to five Tb+3.60+ atoms. In the fifteenth Te2- site, Te2- is bonded to five Tb+3.60+ atoms to form a mixture of distorted corner and edge-sharing TeTb5 trigonal bipyramids. In the sixteenth Te2- site, Te2- is bonded to five Tb+3.60+ atoms to form a mixture of distorted corner and edge-sharing TeTb5 trigonal bipyramids. In the seventeenth Te2- site, Te2- is bonded in a 5-coordinate geometry to five Tb+3.60+ atoms. In the eighteenth Te2- site, Te2- is bonded to five Tb+3.60+ atoms to form a mixture of distorted corner and edge-sharing TeTb5 trigonal bipyramids. In the nineteenth Te2- site, Te2- is bonded in a 4-coordinate geometry to four Tb+3.60+ and one Te2- atom. In the twentieth Te2- site, Te2- is bonded in a 4-coordinate geometry to four Tb+3.60+ atoms. In the twenty-first Te2- site, Te2- is bonded in a 3-coordinate geometry to three Tb+3.60+ atoms. In the twenty-second Te2- site, Te2- is bonded in a 3-coordinate geometry to three Tb+3.60+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KTe2O9 by Materials Project

KTe2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to ten O atoms. There are a spread of K–O bond distances ranging from 2.82–3.39 Å. There are two inequivalent Te sites. In the first Te site, Te is bonded to six O atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Te–O bond distances ranging from 1.92–1.96 Å. In the second Te site, Te is bonded to six O atoms to form a mixture of edge and corner-sharing TeO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Te–O bond distances ranging from 1.89–2.01 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one K and one Te atom. In the second O site, O is bonded in a distorted single-bond geometry to one K and one Te atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent K and one Te atom. In the fourth O site, O is bonded in a water-like geometry to two equivalent Te atoms. In the fifth O site, O is bonded in a 1-coordinate geometry to two equivalent K and one Te atom. In the sixth O site, O is bonded in a 3-coordinate geometry to one K and two Te atoms. In the seventh O site, O is bonded in a bent 120 degrees geometry to two Te atoms. In the eighth O site, O is bonded in a bent 120 degrees geometry to one K and one Te atom. In the ninth O site, O is bonded in a distorted single-bond geometry to two equivalent K and one Te atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlCu3Te2 by Materials Project

Cu3TlTe2 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are twelve inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four Te2- atoms. There are a spread of Cu–Te bond distances ranging from 2.70–2.85 Å. In the second Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four Te2- atoms. There are a spread of Cu–Te bond distances ranging from 2.70–2.85 Å. In the third Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four Te2- atoms. There are a spread of Cu–Te bond distances ranging from 2.70–2.81 Å. In the fourth Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four Te2- atoms. There are a spread of Cu–Te bond distances ranging from 2.69–2.88 Å. In the fifth Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four Te2- atoms. There are a spread of Cu–Te bond distances ranging from 2.57–2.89 Å. In the sixth Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four Te2- atoms. There are a spread of Cu–Te bond distances ranging from 2.60–2.89 Å. In the seventh Cu1+ site, Cu1+ is bonded in a 1-coordinate geometry to one Cu1+ and four Te2- atoms. The Cu–Cu bond length is 2.50 Å. There are a spread of Cu–Te bond distances ranging from 2.58–2.92 Å. In the eighth Cu1+ site, Cu1+ is bonded to four Te2- atoms to form corner-sharing CuTe4 tetrahedra. There are a spread of Cu–Te bond distances ranging from 2.65–2.77 Å. In the ninth Cu1+ site, Cu1+ is bonded to four Te2- atoms to form corner-sharing CuTe4 tetrahedra. There are a spread of Cu–Te bond distances ranging from 2.63–2.68 Å. In the tenth Cu1+ site, Cu1+ is bonded in a 2-coordinate geometry to three Cu1+ and four Te2- atoms. There are one shorter (2.52 Å) and one longer (2.53 Å) Cu–Cu bond lengths. There are a spread of Cu–Te bond distances ranging from 2.61–2.85 Å. In the eleventh Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to one Cu1+, one Tl1+, and four Te2- atoms. The Cu–Tl bond length is 3.35 Å. There are a spread of Cu–Te bond distances ranging from 2.59–2.89 Å. In the twelfth Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to one Cu1+, one Tl1+, and four Te2- atoms. The Cu–Tl bond length is 3.35 Å. There are a spread of Cu–Te bond distances ranging from 2.60–2.89 Å. There are four inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 10-coordinate geometry to two Tl1+ and eight Te2- atoms. There are one shorter (3.58 Å) and one longer (3.65 Å) Tl–Tl bond lengths. There are a spread of Tl–Te bond distances ranging from 3.58–3.80 Å. In the second Tl1+ site, Tl1+ is bonded in a 10-coordinate geometry to two Tl1+ and eight Te2- atoms. There are one shorter (3.57 Å) and one longer (3.65 Å) Tl–Tl bond lengths. There are a spread of Tl–Te bond distances ranging from 3.59–3.77 Å. In the third Tl1+ site, Tl1+ is bonded in a 11-coordinate geometry to one Cu1+, two Tl1+, and eight Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.47–3.77 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 11-coordinate geometry to one Cu1+, two Tl1+, and eight Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.47–3.78 Å. There are eight inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 2-coordinate geometry to seven Cu1+ and four Tl1+ atoms. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to six Cu1+ and four Tl1+ atoms. In the third Te2- site, Te2- is bonded in a 10-coordinate geometry to six Cu1+ and four Tl1+ atoms. In the fourth Te2- site, Te2- is bonded in a 10-coordinate geometry to six Cu1+ and four Tl1+ atoms. In the fifth Te2- site, Te2- is bonded in a 3-coordinate geometry to six Cu1+ and four Tl1+ atoms. In the sixth Te2- site, Te2- is bonded in a 7-coordinate geometry to five Cu1+ and four Tl1+ atoms. In the seventh Te2- site, Te2- is bonded in a 8-coordinate geometry to six Cu1+ and four Tl1+ atoms. In the eighth Te2- site, Te2- is bonded in a 8-coordinate geometry to six Cu1+ and four Tl1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaLaCuTe4 by Materials Project

NaLaCuTe4 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight Te+1.50- atoms. There are four shorter (3.28 Å) and four longer (3.56 Å) Na–Te bond lengths. La3+ is bonded in a 9-coordinate geometry to nine Te+1.50- atoms. There are a spread of La–Te bond distances ranging from 3.28–3.40 Å. Cu2+ is bonded to four equivalent Te+1.50- atoms to form a mixture of corner and edge-sharing CuTe4 tetrahedra. All Cu–Te bond lengths are 2.72 Å. There are three inequivalent Te+1.50- sites. In the first Te+1.50- site, Te+1.50- is bonded in a 8-coordinate geometry to two equivalent Na1+, two equivalent La3+, 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 in a 8-coordinate geometry to four equivalent Na1+ and four equivalent Cu2+ atoms. In the third Te+1.50- site, Te+1.50- is bonded in a 5-coordinate geometry to five equivalent La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Cr(TeO4)3 by Materials Project

Li4Cr(TeO4)3 is Ilmenite-derived structured and crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six TeO6 octahedra, an edgeedge with one CrO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Li–O bond distances ranging from 2.05–2.31 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.69 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six TeO6 octahedra, an edgeedge with one TeO6 octahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are two shorter (2.06 Å) and four longer (2.25 Å) Li–O bond lengths. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.55 Å. Cr6+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent TeO6 octahedra, edges with two equivalent TeO6 octahedra, and edges with three LiO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are two shorter (2.00 Å) and four longer (2.05 Å) Cr–O bond lengths. There are three inequivalent Te+4.67+ sites. In the first Te+4.67+ site, Te+4.67+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with six LiO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Te–O bond distances ranging from 2.05–2.10 Å. In the second Te+4.67+ site, Te+4.67+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with six LiO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Te–O bond distances ranging from 1.91–2.04 Å. In the third Te+4.67+ site, Te+4.67+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with three LiO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Te–O bond distances ranging from 1.94–2.01 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr6+, and one Te+4.67+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and two Te+4.67+ atoms. In the third O2- site, O2- is bonded to two Li1+, one Cr6+, and one Te+4.67+ atom to form a mixture of distorted edge and corner-sharing OLi2CrTe trigonal pyramids. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Te+4.67+ atoms. In the fifth O2- site, O2- is bonded to two Li1+, one Cr6+, and one Te+4.67+ atom to form a mixture of distorted edge and corner-sharing OLi2CrTe trigonal pyramids. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Te+4.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbTe2SeF6 by Materials Project

TeSb2Te3(SeF6)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional and consists of four tellurium molecules and one Sb2Te3(SeF6)2 framework. In the Sb2Te3(SeF6)2 framework, there are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.92–1.94 Å. In the second Sb5+ site, Sb5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.92–1.94 Å. There are three inequivalent Te+1.50+ sites. In the first Te+1.50+ site, Te+1.50+ is bonded in a distorted single-bond geometry to one Se2- and one F1- atom. The Te–Se bond length is 2.65 Å. The Te–F bond length is 2.88 Å. In the second Te+1.50+ site, Te+1.50+ is bonded in a 1-coordinate geometry to one Se2- and one F1- atom. The Te–Se bond length is 2.61 Å. The Te–F bond length is 2.83 Å. In the third Te+1.50+ site, Te+1.50+ is bonded in an L-shaped geometry to two Se2- atoms. There are one shorter (2.49 Å) and one longer (2.53 Å) Te–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to two Te+1.50+ and two F1- atoms. There are one shorter (3.09 Å) and one longer (3.17 Å) Se–F bond lengths. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to two Te+1.50+ and four F1- atoms. There are a spread of Se–F bond distances ranging from 3.24–3.39 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and one Se2- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb5+, one Te+1.50+, and one Se2- atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to one Sb5+ and two Se2- atoms. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and one Se2- atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Sb5+, one Te+1.50+, and one Se2- atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy4Te7 by Materials Project

Dy4Te7 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 9-coordinate geometry to nine Te+1.71- atoms. There are a spread of Dy–Te bond distances ranging from 3.20–3.26 Å. In the second Dy3+ site, Dy3+ is bonded to seven Te+1.71- atoms to form a mixture of distorted corner, edge, and face-sharing DyTe7 pentagonal bipyramids. There are a spread of Dy–Te bond distances ranging from 3.13–3.22 Å. There are four inequivalent Te+1.71- sites. In the first Te+1.71- site, Te+1.71- is bonded to five Dy3+ atoms to form a mixture of distorted corner and edge-sharing TeDy5 trigonal bipyramids. In the second Te+1.71- site, Te+1.71- is bonded to five Dy3+ atoms to form a mixture of distorted corner and edge-sharing TeDy5 trigonal bipyramids. In the third Te+1.71- site, Te+1.71- is bonded in a 8-coordinate geometry to four equivalent Dy3+ and four equivalent Te+1.71- atoms. All Te–Te bond lengths are 3.09 Å. In the fourth Te+1.71- site, Te+1.71- is bonded in a 4-coordinate geometry to four equivalent Dy3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UTe5 by Materials Project

UTe5 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two UTe5 sheets oriented in the (0, 0, 1) direction. U4+ is bonded in a 9-coordinate geometry to nine Te+0.80- atoms. There are a spread of U–Te bond distances ranging from 3.05–3.19 Å. There are four inequivalent Te+0.80- sites. In the first Te+0.80- site, Te+0.80- is bonded in a 2-coordinate geometry to two equivalent U4+ and one Te+0.80- atom. The Te–Te bond length is 2.84 Å. In the second Te+0.80- site, Te+0.80- is bonded in a distorted L-shaped geometry to two equivalent U4+ atoms. In the third Te+0.80- site, Te+0.80- is bonded in a distorted linear geometry to two equivalent U4+ atoms. In the fourth Te+0.80- site, Te+0.80- is bonded in a 1-coordinate geometry to one U4+ and two equivalent Te+0.80- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbTe5Pd by Materials Project

NbPdTe5 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two NbPdTe5 sheets oriented in the (0, 1, 0) direction. Nb2+ is bonded in a 8-coordinate geometry to eight Te+0.80- atoms. There are a spread of Nb–Te bond distances ranging from 2.86–2.95 Å. Pd2+ is bonded to six Te+0.80- atoms to form edge-sharing PdTe6 octahedra. There are a spread of Pd–Te bond distances ranging from 2.71–2.78 Å. There are five inequivalent Te+0.80- sites. In the first Te+0.80- site, Te+0.80- is bonded in a 3-coordinate geometry to two equivalent Nb2+ and one Pd2+ atom. In the second Te+0.80- site, Te+0.80- is bonded in a 3-coordinate geometry to one Nb2+ and two equivalent Pd2+ atoms. In the third Te+0.80- site, Te+0.80- is bonded in a distorted L-shaped geometry to two equivalent Nb2+ atoms. In the fourth Te+0.80- site, Te+0.80- is bonded in a 3-coordinate geometry to two equivalent Nb2+ and one Pd2+ atom. In the fifth Te+0.80- site, Te+0.80- is bonded in a 3-coordinate geometry to one Nb2+ and two equivalent Pd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl2SnTe5 by Materials Project

Tl2SnTe5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a distorted body-centered cubic geometry to eight equivalent Te+0.80- atoms. All Tl–Te bond lengths are 3.75 Å. In the second Tl1+ site, Tl1+ is bonded in a 10-coordinate geometry to eight equivalent Te+0.80- atoms. All Tl–Te bond lengths are 3.59 Å. Sn2+ is bonded in a tetrahedral geometry to four equivalent Te+0.80- atoms. All Sn–Te bond lengths are 2.84 Å. There are two inequivalent Te+0.80- sites. In the first Te+0.80- site, Te+0.80- is bonded in a distorted square co-planar geometry to four equivalent Te+0.80- atoms. All Te–Te bond lengths are 3.04 Å. In the second Te+0.80- site, Te+0.80- is bonded in a 1-coordinate geometry to four Tl1+, one Sn2+, and one Te+0.80- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re3Te8Cl3 by Materials Project

Re3Te8Cl3 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are three inequivalent Re+6.33+ sites. In the first Re+6.33+ site, Re+6.33+ is bonded to five Te2- atoms to form edge-sharing ReTe5 square pyramids. There are one shorter (2.71 Å) and four longer (2.74 Å) Re–Te bond lengths. In the second Re+6.33+ site, Re+6.33+ is bonded to five Te2- atoms to form edge-sharing ReTe5 square pyramids. There are a spread of Re–Te bond distances ranging from 2.68–2.76 Å. In the third Re+6.33+ site, Re+6.33+ is bonded to five Te2- atoms to form edge-sharing ReTe5 square pyramids. There are a spread of Re–Te bond distances ranging from 2.71–2.75 Å. There are eight inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 1-coordinate geometry to one Re+6.33+ and one Te2- atom. The Te–Te bond length is 2.81 Å. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to three Re+6.33+ atoms. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to two Te2- and one Cl1- atom. The Te–Te bond length is 2.81 Å. The Te–Cl bond length is 4.17 Å. In the fourth Te2- site, Te2- is bonded in a 5-coordinate geometry to three Re+6.33+ and two Cl1- atoms. There are one shorter (3.58 Å) and one longer (3.73 Å) Te–Cl bond lengths. In the fifth Te2- site, Te2- is bonded in a 5-coordinate geometry to one Re+6.33+ and four Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 2.42–3.11 Å. In the sixth Te2- site, Te2- is bonded in a 5-coordinate geometry to three Re+6.33+ and two equivalent Cl1- atoms. There are one shorter (3.65 Å) and one longer (3.82 Å) Te–Cl bond lengths. In the seventh Te2- site, Te2- is bonded in a 4-coordinate geometry to one Re+6.33+, two Te2-, and one Cl1- atom. The Te–Te bond length is 2.99 Å. The Te–Cl bond length is 3.92 Å. In the eighth Te2- site, Te2- is bonded in a 5-coordinate geometry to three Re+6.33+ and three Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.66–4.10 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to two Te2- atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Te2- atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to seven Te2- atoms.

36 MATERIALS SCIENCE↗