Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “TeO6”

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 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li4FeTe2WO12 by Materials Project

Li4WFeTe2O12 is Ilmenite-derived structured and crystallizes in the triclinic P1 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 1.97–2.52 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 1.95–2.52 Å. In the third Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.62 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent WO6 octahedra, edges with three TeO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–65°. There are a spread of Li–O bond distances ranging from 2.04–2.23 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent LiO6 octahedra and corners with six TeO6 octahedra. The corner-sharing octahedra tilt angles range from 39–58°. There are a spread of W–O bond distances ranging from 1.90–2.02 Å. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with six TeO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 36–65°. There are a spread of Fe–O bond distances ranging from 1.99–2.12 Å. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four equivalent FeO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 36–40°. There are a spread of Te–O bond distances ranging from 1.91–2.08 Å. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent WO6 octahedra, and an edgeedge with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–44°. There are a spread of Te–O bond distances ranging from 1.96–2.18 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+, one Fe2+, and one Te6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one W6+, and one Te6+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one W6+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe2+, and one Te6+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one W6+, and one Te6+ atom. In the sixth O2- site, O2- is bonded to two Li1+, one Fe2+, and one Te6+ atom to form distorted corner-sharing OLi2FeTe tetrahedra. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+, one Fe2+, and one Te6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one W6+, and one Te6+ atom. In the ninth O2- site, O2- is bonded to two Li1+, one Fe2+, and one Te6+ atom to form distorted corner-sharing OLi2FeTe tetrahedra. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one W6+, and one Te6+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one W6+, and one Te6+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe2+, and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Fe3TeO8 by Materials Project

Li2Fe3TeO8 is Spinel-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent TeO6 octahedra and corners with nine equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 59–60°. There are one shorter (1.99 Å) and three longer (2.03 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with three equivalent FeO6 octahedra, corners with three equivalent TeO6 octahedra, and edges with three equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 63°. There is one shorter (1.83 Å) and three longer (2.01 Å) Li–O bond length. Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with three equivalent LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one TeO6 octahedra, edges with four equivalent FeO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 51°. There are a spread of Fe–O bond distances ranging from 1.98–2.10 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent FeO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, and edges with three equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Te–O bond lengths are 2.08 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Fe+2.67+, and one Te6+ atom. In the second O2- site, O2- is bonded to one Li1+, two equivalent Fe+2.67+, and one Te6+ atom to form distorted OLiFe2Te trigonal pyramids that share corners with two equivalent OLiFe3 tetrahedra, corners with three OLiFe2Te trigonal pyramids, and edges with three OLiFe2Te trigonal pyramids. In the third O2- site, O2- is bonded to one Li1+ and three equivalent Fe+2.67+ atoms to form distorted OLiFe3 trigonal pyramids that share corners with three equivalent OLiFe3 tetrahedra, corners with three equivalent OLiFe2Te trigonal pyramids, and edges with three equivalent OLiFe2Te trigonal pyramids. In the fourth O2- site, O2- is bonded to one Li1+ and three equivalent Fe+2.67+ atoms to form corner-sharing OLiFe3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2V3TeO8 by Materials Project

Li2V3TeO8 is Spinel-derived structured and crystallizes in the trigonal P31c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent TeO6 octahedra and corners with nine equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are three shorter (2.01 Å) and one longer (2.06 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with three equivalent VO6 octahedra, corners with three equivalent TeO6 octahedra, and edges with three equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 62–63°. There is one shorter (1.83 Å) and three longer (1.96 Å) Li–O bond length. V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with three equivalent LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one TeO6 octahedra, edges with four equivalent VO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of V–O bond distances ranging from 1.99–2.13 Å. Te1- is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent VO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, and edges with three equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are three shorter (2.09 Å) and three longer (2.21 Å) Te–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent V5+, and one Te1- atom. In the second O2- site, O2- is bonded to one Li1+, two equivalent V5+, and one Te1- atom to form distorted OLiV2Te tetrahedra that share corners with four OLiV2Te tetrahedra, a cornercorner with one OLiV3 trigonal pyramid, edges with two equivalent OLiV2Te tetrahedra, and an edgeedge with one OLiV3 trigonal pyramid. In the third O2- site, O2- is bonded to one Li1+ and three equivalent V5+ atoms to form a mixture of distorted edge and corner-sharing OLiV3 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Li1+ and three equivalent V5+ atoms to form OLiV3 tetrahedra that share corners with six equivalent OLiV2Te tetrahedra and corners with three equivalent OLiV3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2Co3Te3O16 by Materials Project

Ti2Co3Te3O16 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.74–2.37 Å. In the second Ti4+ site, Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.73–2.12 Å. There are two inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share edges with four equivalent TeO6 octahedra. There are a spread of Co–O bond distances ranging from 2.08–2.17 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share edges with two equivalent CoO6 octahedra and edges with two equivalent TeO6 octahedra. There are a spread of Co–O bond distances ranging from 2.04–2.27 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share edges with two equivalent CoO6 octahedra and edges with two equivalent TeO6 octahedra. There are a spread of Te–O bond distances ranging from 1.91–2.03 Å. In the second Te4+ site, Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share edges with four equivalent CoO6 octahedra. There are a spread of Te–O bond distances ranging from 1.91–2.02 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+, one Co4+, and one Te4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two equivalent Te4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Co4+ and two equivalent Te4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Co4+ and two equivalent Te4+ atoms. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Co4+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ti4+, one Co4+, and one Te4+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Te4+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two equivalent Co4+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Co4+, and one Te4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Co4+ and one Te4+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+, one Co4+, and one Te4+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two equivalent Co4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2SnTeO6 by Materials Project

Li2SnTeO6 is Ilmenite-derived structured and crystallizes in the orthorhombic Pnn2 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share corners with two equivalent SnO6 octahedra, corners with four equivalent TeO6 octahedra, an edgeedge with one TeO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 37–62°. There are a spread of Li–O bond distances ranging from 2.01–2.39 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 1.98–2.39 Å. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with two 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 50°. There are a spread of Sn–O bond distances ranging from 2.07–2.14 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with four equivalent LiO6 pentagonal pyramids, edges with two equivalent SnO6 octahedra, and an edgeedge with one LiO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 50°. There are a spread of Te–O bond distances ranging from 1.94–1.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Sn4+, and one Te6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Sn4+, and one Te6+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Sn4+, and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2TePb4WO12 by Materials Project

Mg2WPb4TeO12 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with four equivalent WO6 octahedra, and faces with eight PbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Mg–O bond distances ranging from 2.07–2.14 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four equivalent TeO6 octahedra, and faces with eight PbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Mg–O bond distances ranging from 2.06–2.17 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six MgO6 octahedra and faces with eight PbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of W–O bond distances ranging from 1.90–2.02 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to twelve O2- atoms to form PbO12 cuboctahedra that share corners with twelve PbO12 cuboctahedra, faces with six PbO12 cuboctahedra, faces with two equivalent WO6 octahedra, faces with two equivalent TeO6 octahedra, and faces with four MgO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.65–3.06 Å. In the second Pb2+ site, Pb2+ is bonded to twelve O2- atoms to form PbO12 cuboctahedra that share corners with twelve PbO12 cuboctahedra, faces with six PbO12 cuboctahedra, faces with two equivalent WO6 octahedra, faces with two equivalent TeO6 octahedra, and faces with four MgO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.66–3.04 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six MgO6 octahedra and faces with eight PbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Te–O bond distances ranging from 1.92–1.98 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one W6+, and four Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to one Mg2+, four Pb2+, and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Mg2+, one W6+, and four Pb2+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Mg2+, four Pb2+, and one Te6+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Mg2+, one W6+, and four Pb2+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Mg2+, four Pb2+, and one Te6+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to one Mg2+, one W6+, and four Pb2+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to one Mg2+, four Pb2+, and one Te6+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to one Mg2+, one W6+, and four Pb2+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one Mg2+, four Pb2+, and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2TiTeO6 by Materials Project

Na2TiTeO6 is Ilmenite-derived structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with six equivalent TeO6 octahedra, edges with three equivalent NaO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 36–62°. There are three shorter (2.36 Å) and three longer (2.54 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with three equivalent TeO6 octahedra, corners with six equivalent TiO6 octahedra, edges with three equivalent NaO6 octahedra, and a faceface with one TeO6 octahedra. The corner-sharing octahedra tilt angles range from 39–60°. There are three shorter (2.34 Å) and three longer (2.57 Å) Na–O bond lengths. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with nine NaO6 octahedra, edges with three equivalent TeO6 octahedra, and a faceface with one NaO6 octahedra. The corner-sharing octahedra tilt angles range from 39–62°. There are three shorter (1.94 Å) and three longer (2.06 Å) Ti–O bond lengths. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with nine NaO6 octahedra, edges with three equivalent TiO6 octahedra, and a faceface with one NaO6 octahedra. The corner-sharing octahedra tilt angles range from 36–60°. There is three shorter (1.94 Å) and three longer (1.99 Å) Te–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ti4+, and one Te6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ti4+, and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2GeTeO6 by Materials Project

Na2GeTeO6 is Ilmenite-derived structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with three equivalent GeO6 octahedra, corners with six equivalent TeO6 octahedra, edges with three equivalent NaO6 octahedra, and a faceface with one GeO6 octahedra. The corner-sharing octahedra tilt angles range from 37–58°. There are three shorter (2.32 Å) and three longer (2.55 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with three equivalent TeO6 octahedra, corners with six equivalent GeO6 octahedra, edges with three equivalent NaO6 octahedra, and a faceface with one TeO6 octahedra. The corner-sharing octahedra tilt angles range from 37–59°. There are three shorter (2.31 Å) and three longer (2.57 Å) Na–O bond lengths. Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with nine NaO6 octahedra, edges with three equivalent TeO6 octahedra, and a faceface with one NaO6 octahedra. The corner-sharing octahedra tilt angles range from 37–58°. There is three shorter (1.92 Å) and three longer (1.96 Å) Ge–O bond length. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with nine NaO6 octahedra, edges with three equivalent GeO6 octahedra, and a faceface with one NaO6 octahedra. The corner-sharing octahedra tilt angles range from 37–59°. There is three shorter (1.95 Å) and three longer (1.98 Å) Te–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ge4+, and one Te6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ge4+, and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Ti(TeO4)3 by Materials Project

K2Ti(TeO4)3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.92–3.32 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–42°. There are a spread of Ti–O bond distances ranging from 1.95–1.97 Å. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four TeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–47°. There are a spread of Te–O bond distances ranging from 1.89–1.98 Å. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–47°. There are a spread of Te–O bond distances ranging from 1.90–1.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two equivalent Te6+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ti4+, and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Ti4+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and two Te6+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ti4+, and one Te6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Te6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3GaTe2O11 by Materials Project

K3GaTe2O11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent K sites. In the first 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 2.71–3.11 Å. In the second 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 2.72–3.07 Å. In the third 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 2.80–3.13 Å. Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with four TeO6 octahedra. The corner-sharing octahedra tilt angles range from 59–62°. There are a spread of Ga–O bond distances ranging from 1.85–1.87 Å. There are two 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 GaO4 tetrahedra and an edgeedge with one TeO6 octahedra. There are a spread of Te–O bond distances ranging from 1.92–2.03 Å. In the second Te site, Te is bonded to six O atoms to form TeO6 octahedra that share corners with two equivalent GaO4 tetrahedra and an edgeedge with one TeO6 octahedra. There are a spread of Te–O bond distances ranging from 1.92–2.05 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to four K atoms. In the second O site, O is bonded in a 2-coordinate geometry to two equivalent K and two equivalent Te atoms. In the third O site, O is bonded in a distorted single-bond geometry to two K and one Te atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Ga and one Te atom. In the fifth O site, O is bonded in a distorted tetrahedral geometry to two K, one Ga, and one Te atom. In the sixth O site, O is bonded in a 1-coordinate geometry to two K and one Te atom. In the seventh O site, O is bonded in a distorted water-like geometry to two K and two equivalent Te atoms. In the eighth O site, O is bonded in a 4-coordinate geometry to two K, one Ga, and one Te atom. In the ninth O site, O is bonded in a 4-coordinate geometry to three K and one Te atom. In the tenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one K, one Ga, and one Te atom. In the eleventh O site, O is bonded in a 4-coordinate geometry to three K and one Te atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoCu2TeO6 by Materials Project

CoCu2TeO6 is Hausmannite-derived structured and crystallizes in the orthorhombic I2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with two equivalent TeO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–62°. There are a spread of Co–O bond distances ranging from 2.03–2.25 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with two equivalent TeO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–62°. There are a spread of Co–O bond distances ranging from 2.03–2.30 Å. There are four inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.43 Å. In the second Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.39 Å. In the third Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.38 Å. In the fourth Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–2.43 Å. Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two CoO6 octahedra and edges with two CoO6 octahedra. The corner-sharing octahedra tilt angles range from 42–48°. There are a spread of Te–O bond distances ranging from 1.95–2.02 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Co4+, two Cu2+, and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Cu2+ and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Co4+, two Cu2+, and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Co4+, two Cu2+, and one Te4+ atom. In the fifth O2- site, O2- is bonded to two Co4+, one Cu2+, and one Te4+ atom to form distorted corner-sharing OCo2CuTe tetrahedra. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Co4+, two Cu2+, and one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3TePbO7 by Materials Project

Cu3PbTeO7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share a cornercorner with one TeO6 octahedra, corners with two equivalent CuO6 octahedra, corners with two equivalent PbO7 pentagonal bipyramids, edges with two equivalent TeO6 octahedra, edges with three equivalent CuO6 octahedra, and an edgeedge with one PbO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 19–59°. There are a spread of Cu–O bond distances ranging from 1.95–2.57 Å. In the second Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.89–2.09 Å. Pb2+ is bonded to seven O2- atoms to form distorted PbO7 pentagonal bipyramids that share corners with two equivalent TeO6 octahedra, corners with four equivalent CuO6 octahedra, edges with two equivalent CuO6 octahedra, edges with two equivalent TeO6 octahedra, and edges with two equivalent PbO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 52–70°. There are a spread of Pb–O bond distances ranging from 2.46–2.97 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with two equivalent PbO7 pentagonal bipyramids, edges with four equivalent CuO6 octahedra, and edges with two equivalent PbO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 59°. There are a spread of Te–O bond distances ranging from 1.91–2.02 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Cu2+, one Pb2+, and one Te6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+, two equivalent Pb2+, and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Cu2+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Cu2+ and one Pb2+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Cu2+ and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Co2TeO9 by Materials Project

Sr3Co2TeO9 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent TeO6 octahedra, and faces with six CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.74–2.86 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three equivalent TeO6 octahedra, and faces with five CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.74–2.87 Å. There are three inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent TeO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.88 Å) and four longer (2.05 Å) Co–O bond length. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent TeO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Co–O bond distances ranging from 1.96–2.13 Å. In the third Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There is four shorter (1.92 Å) and two longer (2.06 Å) Co–O bond length. Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six CoO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There is four shorter (1.93 Å) and two longer (1.94 Å) Te–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Co4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Co4+, and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Co4+, and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Co4+, and one Te4+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Co4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrSbTeO6 by Materials Project

CrSbTeO6 is Hydrophilite-derived structured and crystallizes in the tetragonal P4_2nm space group. The structure is three-dimensional. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four equivalent SbO6 octahedra, corners with four equivalent TeO6 octahedra, an edgeedge with one SbO6 octahedra, and an edgeedge with one TeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There are two shorter (2.04 Å) and four longer (2.05 Å) Cr–O bond lengths. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four equivalent CrO6 octahedra, corners with four equivalent TeO6 octahedra, an edgeedge with one CrO6 octahedra, and an edgeedge with one TeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Sb–O bond distances ranging from 2.02–2.04 Å. Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with four equivalent CrO6 octahedra, corners with four equivalent SbO6 octahedra, an edgeedge with one CrO6 octahedra, and an edgeedge with one SbO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Te–O bond distances ranging from 2.16–2.18 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr3+, one Sb5+, and one Te4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Cr3+, one Sb5+, and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr3+, one Sb5+, and one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu2NiTeO6 by Materials Project

NiCu2TeO6 is Hausmannite-derived structured and crystallizes in the orthorhombic I2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Ni4+ sites. In the first Ni4+ site, Ni4+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with two equivalent TeO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 43–61°. There are four shorter (2.03 Å) and two longer (2.26 Å) Ni–O bond lengths. In the second Ni4+ site, Ni4+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with two equivalent TeO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Ni–O bond distances ranging from 2.03–2.26 Å. There are four inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.41 Å. In the second Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.38 Å. In the third Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.39 Å. In the fourth Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.40 Å. Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two NiO6 octahedra and edges with two NiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–48°. There are a spread of Te–O bond distances ranging from 1.95–2.02 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ni4+, two Cu2+, and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ni4+, two Cu2+, and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ni4+, one Cu2+, and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ni4+, two Cu2+, and one Te4+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ni4+, two Cu2+, and one Te4+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Cu2+ and one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2UTeO7 by Materials Project

Na2UTeO7 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to seven O2- atoms to form distorted NaO7 pentagonal bipyramids that share corners with two equivalent TeO6 octahedra, edges with four equivalent NaO8 hexagonal bipyramids, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Na–O bond distances ranging from 2.37–2.77 Å. In the second Na1+ site, Na1+ is bonded to eight O2- atoms to form distorted NaO8 hexagonal bipyramids that share edges with two equivalent NaO8 hexagonal bipyramids, edges with two equivalent TeO6 octahedra, and edges with four equivalent NaO7 pentagonal bipyramids. There are a spread of Na–O bond distances ranging from 2.47–2.89 Å. U6+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.87–2.58 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with two equivalent NaO7 pentagonal bipyramids, edges with two equivalent NaO8 hexagonal bipyramids, and edges with two equivalent NaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 33°. There are a spread of Te–O bond distances ranging from 1.92–1.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one U6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one U6+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one U6+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one U6+, and two equivalent Te6+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one U6+, and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaTeO4 by Materials Project

CaTeO4 is Hydrophilite-derived structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with four equivalent CaO6 octahedra, corners with six equivalent TeO6 octahedra, and an edgeedge with one TeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Ca–O bond distances ranging from 2.38–2.43 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent CaO6 octahedra, an edgeedge with one CaO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Te–O bond distances ranging from 1.87–2.05 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two equivalent Te6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2TeO4 by Materials Project

Li2TeO4 is Spinel-like structured and crystallizes in the tetragonal P4_122 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with six equivalent LiO6 octahedra and corners with six equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–66°. There are two shorter (1.99 Å) and two longer (2.06 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent TeO6 octahedra. There are a spread of Li–O bond distances ranging from 1.98–2.36 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent TeO6 octahedra, and edges with four equivalent LiO6 octahedra. There are a spread of Te–O bond distances ranging from 1.87–2.07 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and two equivalent Te6+ atoms to form distorted OLi2Te2 trigonal pyramids that share corners with six equivalent OLi3Te tetrahedra, corners with six equivalent OLi2Te2 trigonal pyramids, edges with two equivalent OLi3Te tetrahedra, and an edgeedge with one OLi2Te2 trigonal pyramid. In the second O2- site, O2- is bonded to three Li1+ and one Te6+ atom to form distorted OLi3Te tetrahedra that share corners with six equivalent OLi3Te tetrahedra, corners with six equivalent OLi2Te2 trigonal pyramids, an edgeedge with one OLi3Te tetrahedra, and edges with two equivalent OLi2Te2 trigonal pyramids.

36 MATERIALS SCIENCE↗