Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Te”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,045 records · Page 58
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on RbTe by Materials Project

RbTe crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six Te1- atoms. There are two shorter (3.78 Å) and four longer (3.82 Å) Rb–Te bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six Te1- atoms. There are four shorter (3.72 Å) and two longer (3.76 Å) Rb–Te bond lengths. There are two inequivalent Te1- sites. In the first Te1- site, Te1- is bonded in a 8-coordinate geometry to six Rb1+ and one Te1- atom. The Te–Te bond length is 2.84 Å. In the second Te1- site, Te1- is bonded in a 8-coordinate geometry to six Rb1+ and one Te1- atom. The Te–Te bond length is 2.82 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn3Cu10(TeO6)6 by Materials Project

Cu10Zn3(TeO6)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with two TeO6 octahedra, a cornercorner with one ZnO4 tetrahedra, edges with two CuO6 octahedra, and edges with two TeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There are a spread of Cu–O bond distances ranging from 1.87–2.42 Å. In the second Cu3+ site, Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with two TeO6 octahedra, a cornercorner with one ZnO4 tetrahedra, edges with two CuO6 octahedra, and edges with two TeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Cu–O bond distances ranging from 1.86–2.47 Å. In the third Cu3+ site, Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with two TeO6 octahedra, a cornercorner with one ZnO4 tetrahedra, edges with two TeO6 octahedra, and edges with three CuO6 octahedra. The corner-sharing octahedra tilt angles range from 26–56°. There are a spread of Cu–O bond distances ranging from 1.95–2.20 Å. In the fourth Cu3+ site, Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with two TeO6 octahedra, edges with two TeO6 octahedra, and edges with three CuO6 octahedra. The corner-sharing octahedra tilt angles range from 26–53°. There are a spread of Cu–O bond distances ranging from 1.91–2.22 Å. In the fifth Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with two TeO6 octahedra, edges with two TeO6 octahedra, and edges with three CuO6 octahedra. The corner-sharing octahedra tilt angles range from 27–50°. There are a spread of Cu–O bond distances ranging from 1.98–2.13 Å. In the sixth Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two TeO6 octahedra, corners with four CuO6 octahedra, and edges with two TeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Cu–O bond distances ranging from 1.86–2.11 Å. In the seventh Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two TeO6 octahedra, corners with four CuO6 octahedra, a cornercorner with one ZnO4 tetrahedra, and edges with two TeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Cu–O bond distances ranging from 1.90–2.10 Å. In the eighth Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with two TeO6 octahedra, edges with two TeO6 octahedra, and edges with three CuO6 octahedra. The corner-sharing octahedra tilt angles range from 26–54°. There are a spread of Cu–O bond distances ranging from 2.01–2.09 Å. In the ninth Cu3+ site, Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with two TeO6 octahedra, a cornercorner with one ZnO4 tetrahedra, edges with two CuO6 octahedra, and edges with two TeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Cu–O bond distances ranging from 1.90–2.30 Å. In the tenth Cu3+ site, Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with two TeO6 octahedra, edges with two CuO6 octahedra, and edges with two TeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Cu–O bond distances ranging from 1.88–2.38 Å. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four TeO6 octahedra and corners with five CuO6 octahedra. The corner-sharing octahedra tilt angles range from 52–66°. There are a spread of Zn–O bond distances ranging from 1.93–1.99 Å. In the second Zn2+ site, Zn2+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 1.95–2.64 Å. In the third Zn2+ site, Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 1.97–2.61 Å. There are six inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two CuO6 octahedra and edges with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 26–52°. There are a spread of Te–O bond distances ranging from 1.92–2.07 Å. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six CuO6 octahedra, a cornercorner with one ZnO4 tetrahedra, and edges with two CuO6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Te–O bond distances ranging from 1.93–2.02 Å. In the third Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six CuO6 octahedra and edges with two CuO6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Te–O bond distances ranging from 1.92–2.03 Å. In the fourth Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two CuO6 octahedra, a cornercorner with one ZnO4 tetrahedra, and edges with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 26–51°. There are a spread of Te–O bond distances ranging from 1.93–2.03 Å. In the fifth Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two CuO6 octahedra, a cornercorner with one ZnO4 tetrahedra, and edges with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 27–52°. There are a spread of Te–O bond distances ranging from 1.89–2.07 Å. In the sixth Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two CuO6 octahedra, a cornercorner with one ZnO4 tetrahedra, and edges with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 26–51°. There are a spread of Te–O bond distances ranging from 1.91–2.03 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Cu3+ and one Te6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Cu3+, one Zn2+, and one Te6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Cu3+, one Zn2+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu3+ and one Te6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu3+ and one Te6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu3+ and one Te6+ atom. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Cu3+, one Zn2+, and one Te6+ atom. In the eighth O2- site, O2- is bonded in a water-like geometry to one Cu3+ and one Te6+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu3+, one Zn2+, and one Te6+ atom. In the tenth O2- site, O2- is bonded to two Cu3+, one Zn2+, and one Te6+ atom to form distorted corner-sharing OZnCu2Te tetrahedra. In the eleventh O2- site, O2- is bonded in a water-like geometry to one Cu3+ and one Te6+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Cu3+ and one Te6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu3+ and one Te6+ atom. In the fourteenth O2- site, O2- is bonded to three Cu3+ and one Te6+ atom to form distorted edge-sharing OCu3Te tetrahedra. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to one Cu3+, one Zn2+, and one Te6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu3+, one Zn2+, and one Te6+ atom. In the seventeenth O2- site, O2- is bonded in a trigonal planar geometry to one Cu3+, one Zn2+, and one Te6+ atom. In the eighteenth O2- site, O2- is bonded to three Cu3+ and one Te6+ atom to form distorted corner-sharing OCu3Te tetrahedra. In the nineteenth O2- site, O2- is bonded in a trigonal planar geometry to two Cu3+ and one Te6+ atom. In the twentieth O2- site, O2- is bonded in a water-like geometry to one Cu3+ and one Te6+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu3+, one Zn2+, and one Te6+ atom. In the twenty-second O2- site, O2- is bonded to three Cu3+ and one Te6+ atom to form distorted OCu3Te tetrahedra that share a cornercorner with one OZnCu2Te tetrahedra and an edgeedge with one OCu3Te tetrahedra. In the twenty-third O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Cu3+, one Zn2+, and one Te6+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Cu3+, one Zn2+, and one Te6+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu3+ and one Te6+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted T-shaped geometry to two Cu3+ and one Te6+ atom. In the twenty-seventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Cu3+ and one Te6+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu3+, one Zn2+, and one Te6+ atom. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Cu3+, one Zn2+, and one Te6+ atom. In the thirtieth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Cu3+ and one Te6+ atom. In the thirty-first O2- site, O2- is bonded in a water-like geometry to one Cu3+ and one Te6+ atom. In the thirty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu3+ and one Te6+ atom. In the thirty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu3+, one Zn2+, and one Te6+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Cu3+ and one Te6+ atom. In the thirty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu3+, one Zn2+, and one Te6+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu3+, one Zn2+, and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TeI4 by Materials Project

TeI4 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of four diiodine molecules and one Te3I8 ribbon oriented in the (1, 0, 0) direction. In the Te3I8 ribbon, there are six inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a distorted rectangular see-saw-like geometry to four I1- atoms. There are a spread of Te–I bond distances ranging from 2.77–3.76 Å. In the second Te4+ site, Te4+ is bonded in a rectangular see-saw-like geometry to four I1- atoms. There are a spread of Te–I bond distances ranging from 2.80–3.27 Å. In the third Te4+ site, Te4+ is bonded in a rectangular see-saw-like geometry to four I1- atoms. There are a spread of Te–I bond distances ranging from 2.88–3.08 Å. In the fourth Te4+ site, Te4+ is bonded in a rectangular see-saw-like geometry to four I1- atoms. There are a spread of Te–I bond distances ranging from 2.88–3.08 Å. In the fifth Te4+ site, Te4+ is bonded in a rectangular see-saw-like geometry to four I1- atoms. There are a spread of Te–I bond distances ranging from 2.80–3.26 Å. In the sixth Te4+ site, Te4+ is bonded in a distorted rectangular see-saw-like geometry to four I1- atoms. There are a spread of Te–I bond distances ranging from 2.77–3.76 Å. There are fifteen inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted single-bond geometry to one Te4+ and one I1- atom. The I–I bond length is 2.94 Å. In the second I1- site, I1- is bonded in a distorted single-bond geometry to two Te4+ atoms. In the third I1- site, I1- is bonded in a bent 120 degrees geometry to two equivalent Te4+ atoms. In the fourth I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom. In the fifth I1- site, I1- is bonded in a distorted L-shaped geometry to two Te4+ atoms. In the sixth I1- site, I1- is bonded in a distorted L-shaped geometry to two Te4+ atoms. In the seventh I1- site, I1- is bonded in a distorted L-shaped geometry to two Te4+ atoms. In the eighth I1- site, I1- is bonded in a distorted L-shaped geometry to two Te4+ atoms. In the ninth I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom. In the tenth I1- site, I1- is bonded in a distorted L-shaped geometry to two Te4+ atoms. In the eleventh I1- site, I1- is bonded in a bent 120 degrees geometry to two equivalent Te4+ atoms. In the twelfth I1- site, I1- is bonded in a distorted single-bond geometry to two Te4+ atoms. In the thirteenth I1- site, I1- is bonded in a distorted single-bond geometry to one I1- atom. The I–I bond length is 2.93 Å. In the fourteenth I1- site, I1- is bonded in a distorted single-bond geometry to one Te4+ and one I1- atom. In the fifteenth I1- site, I1- is bonded in a distorted single-bond geometry to one I1- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In4CuAg3Te8 by Materials Project

Ag3CuIn4Te8 is Stannite-like structured and crystallizes in the tetragonal P-4 space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four Te2- atoms to form AgTe4 tetrahedra that share corners with two equivalent AgTe4 tetrahedra, corners with two equivalent CuTe4 tetrahedra, and corners with eight InTe4 tetrahedra. There are two shorter (2.79 Å) and two longer (2.83 Å) Ag–Te bond lengths. In the second Ag1+ site, Ag1+ is bonded to four equivalent Te2- atoms to form AgTe4 tetrahedra that share corners with four equivalent AgTe4 tetrahedra and corners with eight InTe4 tetrahedra. All Ag–Te bond lengths are 2.78 Å. Cu1+ is bonded to four equivalent Te2- atoms to form CuTe4 tetrahedra that share corners with four equivalent AgTe4 tetrahedra and corners with eight InTe4 tetrahedra. All Cu–Te bond lengths are 2.65 Å. There are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Te2- atoms to form InTe4 tetrahedra that share corners with two equivalent CuTe4 tetrahedra, corners with four InTe4 tetrahedra, and corners with six AgTe4 tetrahedra. There are two shorter (2.85 Å) and two longer (2.86 Å) In–Te bond lengths. In the second In3+ site, In3+ is bonded to four equivalent Te2- atoms to form InTe4 tetrahedra that share corners with four equivalent InTe4 tetrahedra and corners with eight AgTe4 tetrahedra. All In–Te bond lengths are 2.84 Å. In the third In3+ site, In3+ is bonded to four equivalent Te2- atoms to form InTe4 tetrahedra that share corners with four equivalent AgTe4 tetrahedra, corners with four equivalent CuTe4 tetrahedra, and corners with four equivalent InTe4 tetrahedra. All In–Te bond lengths are 2.88 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to one Ag1+, one Cu1+, and two In3+ atoms to form corner-sharing TeIn2CuAg tetrahedra. In the second Te2- site, Te2- is bonded to two Ag1+ and two In3+ atoms to form corner-sharing TeIn2Ag2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe8Cu3Te12(Cl5O16)2 by Materials Project

Cu3Fe8Te12O32Cl10 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional and consists of one CuCl4 cluster; one CuCl2 ribbon oriented in the (1, 0, 0) direction; and one Fe4Te6O16Cl framework. In the CuCl4 cluster, Cu1+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are two shorter (2.23 Å) and two longer (2.35 Å) Cu–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Cu1+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Cu1+ atom. In the CuCl2 ribbon, there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Cl1- atoms to form edge-sharing CuCl4 tetrahedra. There are two shorter (2.32 Å) and two longer (2.33 Å) Cu–Cl bond lengths. In the second Cu1+ site, Cu1+ is bonded to four Cl1- atoms to form edge-sharing CuCl4 tetrahedra. There are two shorter (2.29 Å) and two longer (2.40 Å) Cu–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Cu1+ atoms. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to two Cu1+ atoms. In the Fe4Te6O16Cl framework, there are two inequivalent Fe+2.88+ sites. In the first Fe+2.88+ site, Fe+2.88+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Fe–O bond distances ranging from 1.99–2.21 Å. In the second Fe+2.88+ site, Fe+2.88+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Fe–O bond distances ranging from 1.95–2.15 Å. There are four inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.90 Å) and one longer (1.97 Å) Te–O bond length. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.91 Å) and one longer (1.97 Å) Te–O bond length. In the third Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There is one shorter (1.86 Å) and two longer (1.97 Å) Te–O bond length. The Te–Cl bond length is 3.10 Å. In the fourth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There is one shorter (1.87 Å) and two longer (1.97 Å) Te–O bond length. The Te–Cl bond length is 3.07 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.88+ and one Te4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.88+ and one Te4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Te4+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Te4+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Fe+2.88+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Fe+2.88+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.88+ and one Te4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.88+ and one Te4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe+2.88+ and one Te4+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe+2.88+ and one Te4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four equivalent Te4+ atoms. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four equivalent Te4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K7Na(TeO8)4 by Materials Project

K7Na(TeO8)4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are four inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are four shorter (3.11 Å) and four longer (3.16 Å) K–O bond lengths. In the second K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are four shorter (2.70 Å) and four longer (2.75 Å) K–O bond lengths. In the third K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 3.04–3.44 Å. In the fourth K site, K is bonded in a 8-coordinate geometry to eight equivalent O atoms. All K–O bond lengths are 2.83 Å. Na is bonded to six O atoms to form NaO6 octahedra that share corners with four equivalent TeO5 trigonal bipyramids. There are four shorter (2.30 Å) and two longer (2.61 Å) Na–O bond lengths. Te is bonded to five O atoms to form distorted TeO5 trigonal bipyramids that share a cornercorner with one NaO6 octahedra and an edgeedge with one TeO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 49°. There are a spread of Te–O bond distances ranging from 1.85–2.11 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two equivalent O atoms. Both O–O bond lengths are 1.33 Å. In the second O site, O is bonded in a 1-coordinate geometry to two K and one Te atom. In the third O site, O is bonded in a 4-coordinate geometry to three K, one Na, and one O atom. The O–O bond length is 1.30 Å. In the fourth O site, O is bonded in a distorted rectangular see-saw-like geometry to three K and one O atom. In the fifth O site, O is bonded in a water-like geometry to two equivalent Te atoms. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one Na and two equivalent Te atoms. In the seventh O site, O is bonded in a single-bond geometry to one K and one Te atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdUTe6 by Materials Project

UNdTe6 crystallizes in the orthorhombic Amm2 space group. The structure is two-dimensional and consists of two UNdTe6 sheets oriented in the (0, 1, 0) direction. U3+ is bonded in a 9-coordinate geometry to nine Te1- atoms. There are a spread of U–Te bond distances ranging from 3.19–3.24 Å. Nd3+ is bonded in a 9-coordinate geometry to nine Te1- atoms. There are a spread of Nd–Te bond distances ranging from 3.28–3.36 Å. There are five inequivalent Te1- sites. In the first Te1- site, Te1- is bonded in a 6-coordinate geometry to two equivalent Nd3+ and four equivalent Te1- atoms. All Te–Te bond lengths are 3.11 Å. In the second Te1- site, Te1- is bonded in a 2-coordinate geometry to two equivalent U3+ and four equivalent Te1- atoms. All Te–Te bond lengths are 3.11 Å. In the third Te1- site, Te1- is bonded in a 5-coordinate geometry to four equivalent U3+ and one Nd3+ atom. In the fourth Te1- site, Te1- is bonded in a 5-coordinate geometry to one U3+ and four equivalent Nd3+ atoms. In the fifth Te1- site, Te1- is bonded in a 6-coordinate geometry to two equivalent Nd3+ and four equivalent Te1- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaUTe6 by Materials Project

ULaTe6 crystallizes in the orthorhombic Amm2 space group. The structure is two-dimensional and consists of two ULaTe6 sheets oriented in the (0, 1, 0) direction. U3+ is bonded in a 9-coordinate geometry to nine Te1- atoms. There are a spread of U–Te bond distances ranging from 3.20–3.25 Å. La3+ is bonded in a 9-coordinate geometry to nine Te1- atoms. There are a spread of La–Te bond distances ranging from 3.29–3.40 Å. There are six inequivalent Te1- sites. In the first Te1- site, Te1- is bonded in a 2-coordinate geometry to two equivalent U3+ and four equivalent Te1- atoms. All Te–Te bond lengths are 3.13 Å. In the second Te1- site, Te1- is bonded in a 6-coordinate geometry to two equivalent La3+ and four equivalent Te1- atoms. All Te–Te bond lengths are 3.13 Å. In the third Te1- site, Te1- is bonded in a 5-coordinate geometry to one U3+ and four equivalent La3+ atoms. In the fourth Te1- site, Te1- is bonded in a 5-coordinate geometry to four equivalent U3+ and one La3+ atom. In the fifth Te1- site, Te1- is bonded in a 6-coordinate geometry to two equivalent La3+ and four equivalent Te1- atoms. In the sixth Te1- site, Te1- is bonded in a 2-coordinate geometry to two equivalent U3+ and four equivalent Te1- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs4Te(PO6)3 by Materials Project

Cs4Te(PO6)3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Cs sites. In the first Cs site, Cs is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Cs–O bond distances ranging from 3.23–3.44 Å. In the second Cs site, Cs is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Cs–O bond distances ranging from 3.07–3.56 Å. In the third Cs site, Cs is bonded in a 7-coordinate geometry to nine O atoms. There are a spread of Cs–O bond distances ranging from 3.14–3.61 Å. There are two inequivalent P sites. In the first P site, P is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the second P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. Te is bonded in an octahedral geometry to six O atoms. There are a spread of Te–O bond distances ranging from 1.92–1.94 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to two Cs and one P atom. In the second O site, O is bonded in a distorted single-bond geometry to one Cs and one P atom. In the third O site, O is bonded in a single-bond geometry to two Cs and one P atom. In the fourth O site, O is bonded in a single-bond geometry to three Cs and one P atom. In the fifth O site, O is bonded in a single-bond geometry to one Cs and one P atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two Cs and one Te atom. In the seventh O site, O is bonded in a distorted single-bond geometry to two Cs and one P atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Cs and one Te atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Cs and one Te atom. In the tenth O site, O is bonded in a distorted single-bond geometry to two Cs and one Te atom. In the eleventh O site, O is bonded in a single-bond geometry to two Cs and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3TeP3O17 by Materials Project

K3Te(PO5)3O2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four oxygen molecules and one K3Te(PO5)3 framework. In the K3Te(PO5)3 framework, there are three inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.73–2.97 Å. In the second K site, K is bonded to seven O atoms to form distorted KO7 pentagonal bipyramids that share corners with two equivalent KO7 pentagonal bipyramids, a cornercorner with one TeO4 tetrahedra, and corners with six PO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.84–3.19 Å. In the third K site, K is bonded in a 5-coordinate geometry to five O atoms. There are a spread of K–O bond distances ranging from 2.64–3.16 Å. There are three inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one KO7 pentagonal bipyramid and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent KO7 pentagonal bipyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent KO7 pentagonal bipyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.66 Å. Te is bonded to four O atoms to form TeO4 tetrahedra that share a cornercorner with one KO7 pentagonal bipyramid. There is two shorter (1.82 Å) and two longer (1.88 Å) Te–O bond length. There are fifteen inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one K and one Te atom. In the second O site, O is bonded in a linear geometry to one K and one Te atom. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to two K and one Te atom. In the fourth O site, O is bonded in a water-like geometry to one K and one O atom. The O–O bond length is 1.23 Å. In the fifth O site, O is bonded in a linear geometry to one K and one Te atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two K and one P atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one K and one P atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one K and one P atom. In the ninth O site, O is bonded in a distorted single-bond geometry to three K and one P atom. In the tenth O site, O is bonded in a distorted single-bond geometry to three K and one P atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to two K and one P atom. In the twelfth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the fourteenth O site, O is bonded in a 2-coordinate geometry to one K and two P atoms. In the fifteenth O site, O is bonded in a single-bond geometry to one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga3Cu3(Te2Se)2 by Materials Project

Cu3Ga3(Te2Se)2 is Stannite-like structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to two Te2- and two Se2- atoms to form CuTe2Se2 tetrahedra that share corners with four CuTe2Se2 tetrahedra and corners with eight GaTe2Se2 tetrahedra. There are one shorter (2.58 Å) and one longer (2.59 Å) Cu–Te bond lengths. There are one shorter (2.49 Å) and one longer (2.51 Å) Cu–Se bond lengths. In the second Cu1+ site, Cu1+ is bonded to three Te2- and one Se2- atom to form CuTe3Se tetrahedra that share corners with four CuTe2Se2 tetrahedra and corners with eight GaTe2Se2 tetrahedra. There are one shorter (2.58 Å) and two longer (2.59 Å) Cu–Te bond lengths. The Cu–Se bond length is 2.45 Å. In the third Cu1+ site, Cu1+ is bonded to three Te2- and one Se2- atom to form CuTe3Se tetrahedra that share corners with four CuTe3Se tetrahedra and corners with eight GaTe3Se tetrahedra. There are a spread of Cu–Te bond distances ranging from 2.56–2.59 Å. The Cu–Se bond length is 2.45 Å. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to two Te2- and two Se2- atoms to form GaTe2Se2 tetrahedra that share corners with four GaTe2Se2 tetrahedra and corners with eight CuTe2Se2 tetrahedra. There are one shorter (2.66 Å) and one longer (2.67 Å) Ga–Te bond lengths. There are one shorter (2.51 Å) and one longer (2.53 Å) Ga–Se bond lengths. In the second Ga3+ site, Ga3+ is bonded to three Te2- and one Se2- atom to form GaTe3Se tetrahedra that share corners with four GaTe2Se2 tetrahedra and corners with eight CuTe2Se2 tetrahedra. There are one shorter (2.66 Å) and two longer (2.67 Å) Ga–Te bond lengths. The Ga–Se bond length is 2.51 Å. In the third Ga3+ site, Ga3+ is bonded to three Te2- and one Se2- atom to form GaTe3Se tetrahedra that share corners with four GaTe3Se tetrahedra and corners with eight CuTe3Se tetrahedra. There are a spread of Ga–Te bond distances ranging from 2.65–2.67 Å. The Ga–Se bond length is 2.50 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two Cu1+ and two Ga3+ atoms to form TeGa2Cu2 tetrahedra that share corners with four equivalent SeGa2Cu2 tetrahedra and corners with eight TeGa2Cu2 tetrahedra. In the second Te2- site, Te2- is bonded to two Cu1+ and two Ga3+ atoms to form TeGa2Cu2 tetrahedra that share corners with six TeGa2Cu2 tetrahedra and corners with six SeGa2Cu2 tetrahedra. In the third Te2- site, Te2- is bonded to two Cu1+ and two Ga3+ atoms to form TeGa2Cu2 tetrahedra that share corners with six TeGa2Cu2 tetrahedra and corners with six SeGa2Cu2 tetrahedra. In the fourth Te2- site, Te2- is bonded to two equivalent Cu1+ and two equivalent Ga3+ atoms to form TeGa2Cu2 tetrahedra that share corners with four equivalent SeGa2Cu2 tetrahedra and corners with eight TeGa2Cu2 tetrahedra. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Cu1+ and two equivalent Ga3+ atoms to form SeGa2Cu2 tetrahedra that share corners with four equivalent SeGa2Cu2 tetrahedra and corners with eight TeGa2Cu2 tetrahedra. In the second Se2- site, Se2- is bonded to two Cu1+ and two Ga3+ atoms to form SeGa2Cu2 tetrahedra that share corners with twelve TeGa2Cu2 tetrahedra. In the third Se2- site, Se2- is bonded to two equivalent Cu1+ and two equivalent Ga3+ atoms to form SeGa2Cu2 tetrahedra that share corners with four equivalent SeGa2Cu2 tetrahedra and corners with eight TeGa2Cu2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr3Te5 by Materials Project

Cr3Te5 is MAX Phase-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Cr+3.33+ sites. In the first Cr+3.33+ site, Cr+3.33+ is bonded to six equivalent Te2- atoms to form a mixture of corner, edge, and face-sharing CrTe6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Cr–Te bond lengths are 2.80 Å. In the second Cr+3.33+ site, Cr+3.33+ is bonded to six Te2- atoms to form CrTe6 octahedra that share corners with six equivalent TeTe12 cuboctahedra, corners with six equivalent CrTe6 octahedra, edges with six equivalent CrTe6 octahedra, a faceface with one TeTe12 cuboctahedra, and a faceface with one CrTe6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are three shorter (2.72 Å) and three longer (2.82 Å) Cr–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Cr+3.33+ and three equivalent Te2- atoms. All Te–Te bond lengths are 3.57 Å. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to six Cr+3.33+ atoms. In the third Te2- site, Te2- is bonded to twelve Te2- atoms to form TeTe12 cuboctahedra that share corners with six equivalent TeTe12 cuboctahedra, corners with twelve equivalent CrTe6 octahedra, edges with six equivalent TeTe12 cuboctahedra, faces with six equivalent TeTe12 cuboctahedra, and faces with two equivalent CrTe6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Te–Te bond lengths are 3.99 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Cu2Te4Br2O11 by Materials Project

Ba2Cu2Te4O11Br2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to ten O2- and one Br1- atom. There are a spread of Ba–O bond distances ranging from 2.88–3.02 Å. The Ba–Br bond length is 3.61 Å. In the second Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to ten O2- and one Br1- atom. There are a spread of Ba–O bond distances ranging from 2.90–3.01 Å. The Ba–Br bond length is 3.58 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- and one Br1- atom. There is two shorter (1.97 Å) and two longer (1.98 Å) Cu–O bond length. The Cu–Br bond length is 3.22 Å. In the second Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- and one Br1- atom. There is three shorter (1.97 Å) and one longer (1.98 Å) Cu–O bond length. The Cu–Br bond length is 3.23 Å. There are four inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is two shorter (1.90 Å) and one longer (1.91 Å) Te–O bond length. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and two Br1- atoms. All Te–O bond lengths are 1.92 Å. There are one shorter (3.30 Å) and one longer (3.31 Å) Te–Br bond lengths. In the third Te4+ site, Te4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- and two Br1- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.32 Å. There are one shorter (3.38 Å) and one longer (3.39 Å) Te–Br bond lengths. In the fourth Te4+ site, Te4+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.35 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ba2+, one Cu2+, and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+, one Cu2+, and one Te4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one Cu2+, and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ba2+, one Cu2+, and one Te4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Cu2+, and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Cu2+, and one Te4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one Cu2+, and one Te4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+, one Cu2+, and one Te4+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+ and two Te4+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Te4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Te4+ and two Br1- atoms. There are one shorter (3.44 Å) and one longer (3.45 Å) O–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to one Ba2+, one Cu2+, two Te4+, and one O2- atom. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to one Ba2+, one Cu2+, two Te4+, and one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb2Te3 by Materials Project

Sb2Te3 is Molybdenum Carbide MAX Phase-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with six SbTe6 octahedra, edges with four equivalent TeTe6 octahedra, and edges with eight SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Sb–Te bond distances ranging from 3.08–3.22 Å. In the second Sb3+ site, Sb3+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with two equivalent TeTe6 octahedra, corners with four SbTe6 octahedra, an edgeedge with one TeTe6 octahedra, and edges with eleven SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Sb–Te bond distances ranging from 3.07–3.28 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to four Sb3+ and two equivalent Te2- atoms to form a mixture of edge and corner-sharing TeSb4Te2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. Both Te–Te bond lengths are 3.36 Å. In the second Te2- site, Te2- is bonded to six Sb3+ atoms to form a mixture of edge and corner-sharing TeSb6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. In the third Te2- site, Te2- is bonded to four equivalent Sb3+ and two equivalent Te2- atoms to form TeSb4Te2 octahedra that share corners with six TeSb6 octahedra and edges with twelve TeSb4Te2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. Both Te–Te bond lengths are 3.12 Å. In the fourth Te2- site, Te2- is bonded to six Te2- atoms to form TeTe6 octahedra that share corners with two equivalent TeTe6 octahedra, corners with four equivalent SbTe6 octahedra, edges with two equivalent TeTe6 octahedra, and edges with ten SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re(Te2Mo)2 by Materials Project

Re(MoTe2)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mo+2.50+ sites. In the first Mo+2.50+ site, Mo+2.50+ is bonded to five Te2- atoms to form MoTe5 square pyramids that share corners with two MoTe5 square pyramids, corners with two ReTe5 square pyramids, edges with two ReTe5 square pyramids, and edges with three MoTe5 square pyramids. There are a spread of Mo–Te bond distances ranging from 2.74–2.91 Å. In the second Mo+2.50+ site, Mo+2.50+ is bonded to five Te2- atoms to form MoTe5 square pyramids that share a cornercorner with one ReTe5 square pyramid, corners with three MoTe5 square pyramids, edges with two ReTe5 square pyramids, and edges with three MoTe5 square pyramids. There are a spread of Mo–Te bond distances ranging from 2.72–2.86 Å. In the third Mo+2.50+ site, Mo+2.50+ is bonded to five Te2- atoms to form MoTe5 square pyramids that share a cornercorner with one ReTe5 square pyramid, corners with three MoTe5 square pyramids, edges with two ReTe5 square pyramids, and edges with three MoTe5 square pyramids. There are a spread of Mo–Te bond distances ranging from 2.75–2.87 Å. In the fourth Mo+2.50+ site, Mo+2.50+ is bonded to five Te2- atoms to form MoTe5 square pyramids that share corners with two MoTe5 square pyramids, corners with two ReTe5 square pyramids, edges with two ReTe5 square pyramids, and edges with three MoTe5 square pyramids. There are a spread of Mo–Te bond distances ranging from 2.73–2.90 Å. There are two inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded to five Te2- atoms to form ReTe5 square pyramids that share a cornercorner with one ReTe5 square pyramid, corners with three MoTe5 square pyramids, an edgeedge with one ReTe5 square pyramid, and edges with four MoTe5 square pyramids. There are a spread of Re–Te bond distances ranging from 2.73–2.88 Å. In the second Re3+ site, Re3+ is bonded to five Te2- atoms to form ReTe5 square pyramids that share a cornercorner with one ReTe5 square pyramid, corners with three MoTe5 square pyramids, an edgeedge with one ReTe5 square pyramid, and edges with four MoTe5 square pyramids. There are a spread of Re–Te bond distances ranging from 2.73–2.90 Å. There are eight inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to three Mo+2.50+ and one Re3+ atom. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to two Mo+2.50+ and two Re3+ atoms. In the third Te2- site, Te2- is bonded in a 4-coordinate geometry to three Mo+2.50+ and one Re3+ atom. In the fourth Te2- site, Te2- is bonded in a 4-coordinate geometry to three Mo+2.50+ and one Re3+ atom. In the fifth Te2- site, Te2- is bonded in a 4-coordinate geometry to three Mo+2.50+ and one Re3+ atom. In the sixth Te2- site, Te2- is bonded in a 4-coordinate geometry to two Mo+2.50+ and two Re3+ atoms. In the seventh Te2- site, Te2- is bonded in a 6-coordinate geometry to one Mo+2.50+ and two Re3+ atoms. In the eighth Te2- site, Te2- is bonded in a 6-coordinate geometry to three Mo+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni3Te(MoO7)6 by Materials Project

Te(MoO4)6(NiO6)3 is T-50 Boron-derived structured and crystallizes in the trigonal R-3c space group. The structure is zero-dimensional and consists of eighteen NiO6 clusters and six Te(MoO4)6 clusters. In each NiO6 cluster, Ni is bonded in an octahedral geometry to six O atoms. There are a spread of Ni–O bond distances ranging from 1.81–1.85 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Ni atom. In the second O site, O is bonded in a single-bond geometry to one Ni atom. In the third O site, O is bonded in a single-bond geometry to one Ni atom. In each Te(MoO4)6 cluster, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.34 Å. Te is bonded in an octahedral geometry to six equivalent O atoms. All Te–O bond lengths are 1.96 Å. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Mo atom. In the second O site, O is bonded in a bent 120 degrees geometry to two equivalent Mo atoms. In the third O site, O is bonded in a single-bond geometry to one Mo atom. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mo and one Te atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2Te4Cl2O11 by Materials Project

Ce2Te4O11Cl2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Ce2Te4O11Cl2 sheet oriented in the (0, -1, 1) direction. there are two inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing CeO7 pentagonal bipyramids. There are a spread of Ce–O bond distances ranging from 2.18–2.48 Å. In the second Ce4+ site, Ce4+ is bonded to seven O2- atoms to form a mixture of edge and corner-sharing CeO7 pentagonal bipyramids. There are a spread of Ce–O bond distances ranging from 2.20–2.48 Å. There are four inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–2.13 Å. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There is one shorter (1.86 Å) and two longer (1.95 Å) Te–O bond length. The Te–Cl bond length is 2.82 Å. In the third Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.86–1.96 Å. The Te–Cl bond length is 2.78 Å. In the fourth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–1.90 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Ce4+ and one Te4+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Ce4+ and one Te4+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Ce4+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ce4+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ce4+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ce4+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ce4+ and one Te4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ce4+ and two Te4+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Ce4+ and two Te4+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ce4+ and one Te4+ atom. In the eleventh O2- site, O2- is bonded in a linear geometry to one Ce4+ and one Te4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Te4+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgTe(ClO)6 by Materials Project

MgTe(OCl)6 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one MgTe(OCl)6 ribbon oriented in the (0, 1, 0) direction. Mg is bonded in a distorted square co-planar geometry to four O and two equivalent Cl atoms. There are two shorter (2.02 Å) and two longer (2.09 Å) Mg–O bond lengths. Both Mg–Cl bond lengths are 2.83 Å. Te is bonded in a distorted octahedral geometry to four O and two equivalent Cl atoms. There are two shorter (1.88 Å) and two longer (2.14 Å) Te–O bond lengths. Both Te–Cl bond lengths are 2.45 Å. There are three inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Mg and one Te atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Te and one Cl atom. The O–Cl bond length is 1.64 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Mg and one Cl atom. The O–Cl bond length is 1.58 Å. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one O atom. In the second Cl site, Cl is bonded in a single-bond geometry to one O atom. In the third Cl site, Cl is bonded in a distorted L-shaped geometry to one Mg and one Te atom.

36 MATERIALS SCIENCE↗