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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↗
DOE OSTI2020

Materials Data on Ag(TeMo)6 by Materials Project

AgMo6Te6 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one AgMo6Te6 sheet oriented in the (0, 0, 1) direction. there are three inequivalent Mo sites. In the first Mo site, Mo is bonded in a 10-coordinate geometry to six Mo and four Te atoms. There are a spread of Mo–Mo bond distances ranging from 2.67–2.78 Å. There are a spread of Mo–Te bond distances ranging from 2.82–2.90 Å. In the second Mo site, Mo is bonded in a 11-coordinate geometry to six Mo, one Ag, and four Te atoms. There are one shorter (2.66 Å) and two longer (2.78 Å) Mo–Mo bond lengths. The Mo–Ag bond length is 3.26 Å. There are a spread of Mo–Te bond distances ranging from 2.83–2.89 Å. In the third Mo site, Mo is bonded in a 10-coordinate geometry to six Mo and four Te atoms. There are a spread of Mo–Te bond distances ranging from 2.80–2.87 Å. Ag is bonded in a 8-coordinate geometry to two equivalent Mo and six Te atoms. There are two shorter (2.90 Å) and four longer (3.13 Å) Ag–Te bond lengths. There are three inequivalent Te sites. In the first Te site, Te is bonded in a 4-coordinate geometry to four Mo atoms. In the second Te site, Te is bonded in a distorted hexagonal planar geometry to four Mo and two equivalent Ag atoms. In the third Te site, Te is bonded in a 5-coordinate geometry to four Mo and one Ag atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc5(NiTe)2 by Materials Project

Sc5(NiTe)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are five inequivalent Sc sites. In the first Sc site, Sc is bonded in a 6-coordinate geometry to three Ni and three equivalent Te atoms. There are two shorter (2.60 Å) and one longer (2.65 Å) Sc–Ni bond lengths. There are one shorter (2.99 Å) and two longer (3.08 Å) Sc–Te bond lengths. In the second Sc site, Sc is bonded in a 7-coordinate geometry to six Ni and one Te atom. There are a spread of Sc–Ni bond distances ranging from 2.63–2.86 Å. The Sc–Te bond length is 3.18 Å. In the third Sc site, Sc is bonded in a 5-coordinate geometry to one Ni and four Te atoms. The Sc–Ni bond length is 2.66 Å. There are two shorter (2.93 Å) and two longer (3.00 Å) Sc–Te bond lengths. In the fourth Sc site, Sc is bonded in a 5-coordinate geometry to one Ni and four Te atoms. The Sc–Ni bond length is 2.69 Å. There are a spread of Sc–Te bond distances ranging from 2.99–3.16 Å. In the fifth Sc site, Sc is bonded in a 6-coordinate geometry to three Ni and three Te atoms. There are two shorter (2.62 Å) and one longer (2.85 Å) Sc–Ni bond lengths. There are one shorter (3.01 Å) and two longer (3.03 Å) Sc–Te bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 5-coordinate geometry to seven Sc and two equivalent Ni atoms. Both Ni–Ni bond lengths are 2.66 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to seven Sc and two equivalent Ni atoms. There are two inequivalent Te sites. In the first Te site, Te is bonded to seven Sc atoms to form distorted edge-sharing TeSc7 pentagonal bipyramids. In the second Te site, Te is bonded in a 8-coordinate geometry to eight Sc atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuAgTe2 by Materials Project

AgCuTe2 is Vulcanite-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is two-dimensional and consists of one AgCuTe2 sheet oriented in the (0, 0, 1) direction. Ag1+ is bonded in a 2-coordinate geometry to two equivalent Ag1+, four equivalent Cu2+, and four Te+1.50- atoms. Both Ag–Ag bond lengths are 3.15 Å. All Ag–Cu bond lengths are 2.81 Å. There are two shorter (2.76 Å) and two longer (2.95 Å) Ag–Te bond lengths. Cu2+ is bonded in a 2-coordinate geometry to four equivalent Ag1+ and four Te+1.50- atoms. There are two shorter (2.67 Å) and two longer (3.07 Å) Cu–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 2-coordinate geometry to two equivalent Ag1+, two equivalent Cu2+, and two equivalent Te+1.50- atoms. Both Te–Te bond lengths are 3.15 Å. In the second Te+1.50- site, Te+1.50- is bonded in a 2-coordinate geometry to two equivalent Ag1+, two equivalent Cu2+, and two equivalent Te+1.50- atoms. Both Te–Te bond lengths are 3.15 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl(FeTe)3 by Materials Project

TlFe3Te3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a 10-coordinate geometry to six Fe and four Te atoms. There are two shorter (2.50 Å) and four longer (2.58 Å) Fe–Fe bond lengths. There are a spread of Fe–Te bond distances ranging from 2.66–2.68 Å. In the second Fe site, Fe is bonded in a 10-coordinate geometry to six Fe and four Te atoms. There are one shorter (2.50 Å) and two longer (2.58 Å) Fe–Fe bond lengths. There are a spread of Fe–Te bond distances ranging from 2.66–2.68 Å. In the third Fe site, Fe is bonded in a 10-coordinate geometry to six Fe and four Te atoms. There are a spread of Fe–Te bond distances ranging from 2.66–2.68 Å. Tl is bonded in a distorted trigonal planar geometry to nine Te atoms. There are a spread of Tl–Te bond distances ranging from 3.46–3.61 Å. There are three inequivalent Te sites. In the first Te site, Te is bonded in a 5-coordinate geometry to four Fe and three equivalent Tl atoms. In the second Te site, Te is bonded in a 7-coordinate geometry to four Fe and three equivalent Tl atoms. In the third Te site, Te is bonded in a 7-coordinate geometry to four Fe and three equivalent Tl atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta3SiTe6 by Materials Project

Ta3SiTe6 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two Ta3SiTe6 sheets oriented in the (0, 0, 1) direction. there are three inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to one Si4- and six Te+1.83- atoms to form distorted TaSiTe6 pentagonal bipyramids that share an edgeedge with one SiTa4Te4 hexagonal bipyramid, edges with four TaSiTe6 pentagonal bipyramids, and a faceface with one TaSiTe6 pentagonal bipyramid. The Ta–Si bond length is 2.84 Å. There are a spread of Ta–Te bond distances ranging from 2.80–2.88 Å. In the second Ta5+ site, Ta5+ is bonded in a 8-coordinate geometry to two equivalent Si4- and six Te+1.83- atoms. There are one shorter (2.83 Å) and one longer (2.84 Å) Ta–Si bond lengths. There are a spread of Ta–Te bond distances ranging from 2.83–2.95 Å. In the third Ta5+ site, Ta5+ is bonded to one Si4- and six Te+1.83- atoms to form distorted TaSiTe6 pentagonal bipyramids that share edges with two equivalent SiTa4Te4 hexagonal bipyramids, edges with two equivalent TaSiTe6 pentagonal bipyramids, and a faceface with one TaSiTe6 pentagonal bipyramid. The Ta–Si bond length is 2.73 Å. There are a spread of Ta–Te bond distances ranging from 2.76–2.96 Å. Si4- is bonded to four Ta5+ and four Te+1.83- atoms to form distorted SiTa4Te4 hexagonal bipyramids that share corners with two equivalent SiTa4Te4 hexagonal bipyramids and edges with three TaSiTe6 pentagonal bipyramids. There are two shorter (2.71 Å) and two longer (2.76 Å) Si–Te bond lengths. There are three inequivalent Te+1.83- sites. In the first Te+1.83- site, Te+1.83- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the second Te+1.83- site, Te+1.83- is bonded in a 4-coordinate geometry to three Ta5+ and one Si4- atom. In the third Te+1.83- site, Te+1.83- is bonded in a 4-coordinate geometry to three Ta5+ and one Si4- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl7(Ag18Te11)2 by Materials Project

Tl7(Ag18Te11)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 9-coordinate geometry to four Ag1+, one Tl1+, and four Te+1.95- atoms. There are two shorter (2.96 Å) and two longer (3.01 Å) Ag–Ag bond lengths. The Ag–Tl bond length is 3.55 Å. There are a spread of Ag–Te bond distances ranging from 2.88–3.17 Å. In the second Ag1+ site, Ag1+ is bonded in a 9-coordinate geometry to five Ag1+ and four Te+1.95- atoms. The Ag–Ag bond length is 3.03 Å. There are two shorter (2.90 Å) and two longer (3.06 Å) Ag–Te bond lengths. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 12-coordinate geometry to four equivalent Ag1+ and eight Te+1.95- atoms. There are four shorter (3.62 Å) and four longer (3.76 Å) Tl–Te bond lengths. In the second Tl1+ site, Tl1+ is bonded in a body-centered cubic geometry to eight equivalent Te+1.95- atoms. All Tl–Te bond lengths are 3.58 Å. There are three inequivalent Te+1.95- sites. In the first Te+1.95- site, Te+1.95- is bonded in a 10-coordinate geometry to six Ag1+ and four Tl1+ atoms. In the second Te+1.95- site, Te+1.95- is bonded in a 8-coordinate geometry to six Ag1+ and two equivalent Tl1+ atoms. In the third Te+1.95- site, Te+1.95- is bonded in a cuboctahedral geometry to twelve equivalent Ag1+ atoms.

36 MATERIALS SCIENCE↗