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 325 records · Page 18
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CuAg4TeO6 by Materials Project

Ag4CuTeO6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.47–2.75 Å. In the second Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.29–2.86 Å. In the third Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.31–2.90 Å. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share edges with two equivalent CuO6 octahedra and edges with three equivalent TeO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.98–2.59 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share edges with three equivalent CuO6 octahedra. There are a spread of Te–O bond distances ranging from 1.97–2.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Ag1+ and one Te6+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to three Ag1+, two equivalent Cu2+, and one Te6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Ag1+, one Cu2+, and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Bi2TeO9 by Materials Project

Ba3Bi2TeO9 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.15 Å. In the second Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are three shorter (2.78 Å) and six longer (3.09 Å) Ba–O bond lengths. Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with three equivalent BiO6 octahedra and corners with three equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 18–20°. There are three shorter (2.22 Å) and three longer (2.50 Å) Bi–O bond lengths. Te6+ is bonded to six equivalent O2- atoms to form TeO6 octahedra that share corners with six equivalent BiO6 octahedra. The corner-sharing octahedral tilt angles are 20°. All Te–O bond lengths are 1.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+, one Bi3+, and one Te6+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn3TeAs2Pb3O14 by Materials Project

Pb3TeZn3As2O14 crystallizes in the trigonal P321 space group. The structure is three-dimensional. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent TeO6 octahedra and corners with two equivalent AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There is two shorter (1.96 Å) and two longer (2.02 Å) Zn–O bond length. Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.39–3.09 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent ZnO4 tetrahedra. There is one shorter (1.71 Å) and three longer (1.73 Å) As–O bond length. Te6+ is bonded to six equivalent O2- atoms to form TeO6 octahedra that share corners with six equivalent ZnO4 tetrahedra. All Te–O bond lengths are 1.96 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+, two equivalent Pb2+, and one As5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Zn2+, one Pb2+, and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Pb2+ and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag2TeO4 by Materials Project

Ag2TeO4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Ag–O bond lengths are 2.16 Å. In the second Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.35–2.82 Å. In the third Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.39–2.94 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.27–2.74 Å. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TeO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Te–O bond distances ranging from 1.90–2.03 Å. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Te–O bond distances ranging from 1.93–2.03 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ag1+ and one Te6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Ag1+ and two equivalent Te6+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ag1+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+ and two Te6+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ag1+ and two Te6+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Ag1+ and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn4SiTePbO10 by Materials Project

Zn4PbSiTeO10 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent TeO6 octahedra, corners with two equivalent SiO4 tetrahedra, and corners with three equivalent ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Zn–O bond distances ranging from 1.96–2.05 Å. In the second Zn2+ site, Zn2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 1.92–2.07 Å. Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.33–3.10 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent ZnO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with four equivalent ZnO4 tetrahedra. There are a spread of Te–O bond distances ranging from 1.95–1.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+, one Pb2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Pb2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+, one Pb2+, and one Te6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+, one Pb2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Zn2+ and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg2Te2O7 by Materials Project

Hg2Te2O7 crystallizes in the orthorhombic Aea2 space group. The structure is three-dimensional. there are five inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Hg–O bond distances ranging from 2.17–2.82 Å. In the second Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Hg–O bond distances ranging from 2.20–2.68 Å. In the third Hg2+ site, Hg2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Hg–O bond distances ranging from 2.33–2.91 Å. In the fourth Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Hg–O bond distances ranging from 2.35–2.45 Å. In the fifth Hg2+ site, Hg2+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Hg–O bond lengths are 2.07 Å. There are four inequivalent Te5+ sites. In the first Te5+ site, Te5+ is bonded to six O2- atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Te–O bond distances ranging from 1.93–2.01 Å. In the second Te5+ site, Te5+ is bonded to six O2- atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedra tilt angles range from 37–38°. There are a spread of Te–O bond distances ranging from 1.92–2.00 Å. In the third Te5+ site, Te5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.93–2.13 Å. In the fourth Te5+ site, Te5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.16 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Hg2+ and two Te5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Hg2+ and one Te5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Hg2+ and two Te5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Hg2+ and one Te5+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two Hg2+ and one Te5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Hg2+ and one Te5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Hg2+ and one Te5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Hg2+ and two Te5+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Hg2+ and one Te5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Te5+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Hg2+ and two Te5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Hg2+ and two equivalent Te5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Hg2+ and one Te5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Te5+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Hg2+ and one Te5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TePb2O5 by Materials Project

Pb2TeO5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.42–3.07 Å. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.39–3.08 Å. In the third Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.41–3.09 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.39–3.10 Å. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Te–O bond distances ranging from 1.93–2.06 Å. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Te–O bond distances ranging from 1.93–2.06 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one Te6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one Te6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one Te6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one Te6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one Te6+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one Te6+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one Te6+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Pb2+ and two Te6+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Pb2+ and two Te6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2CuTeO6 by Materials Project

Sr2CuTeO6 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.64 Å) and four longer (2.74 Å) Sr–O bond lengths. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 0–26°. There are four shorter (2.00 Å) and two longer (2.42 Å) Cu–O bond lengths. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–26°. There is two shorter (1.95 Å) and four longer (1.97 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 equivalent Sr2+, one Cu2+, and one Te6+ atom. In the second O2- site, O2- is bonded to four equivalent Sr2+, one Cu2+, and one Te6+ atom to form a mixture of distorted edge and corner-sharing OSr4CuTe octahedra. The corner-sharing octahedra tilt angles range from 0–10°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TeHO3 by Materials Project

HTeO3 crystallizes in the monoclinic Pc space group. The structure is two-dimensional and consists of two HTeO3 sheets oriented in the (0, 0, 1) direction. there are four inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are four inequivalent Te sites. In the first Te site, Te is bonded to six O atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Te–O bond distances ranging from 1.91–2.01 Å. In the second Te site, Te is bonded to six O atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Te–O bond distances ranging from 1.91–2.01 Å. In the third Te site, Te is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Te–O bond distances ranging from 1.90–2.16 Å. In the fourth Te site, Te is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Te–O bond distances ranging from 1.90–2.16 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two Te atoms. In the second O site, O is bonded in a bent 120 degrees geometry to two Te atoms. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one H and one Te atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one H and one Te atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one H and one Te atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one H and one Te atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to two Te atoms. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to two Te atoms. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to two Te atoms. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to two Te atoms. In the eleventh O site, O is bonded in a bent 120 degrees geometry to two Te atoms. In the twelfth O site, O is bonded in a bent 120 degrees geometry to two Te atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TeHO3 by Materials Project

HTeO3 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are four inequivalent Te sites. In the first Te site, Te is bonded to six O atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Te–O bond distances ranging from 1.91–2.02 Å. In the second Te site, Te is bonded to six O atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Te–O bond distances ranging from 1.91–2.02 Å. In the third Te site, Te is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Te–O bond distances ranging from 1.95–2.18 Å. In the fourth Te site, Te is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Te–O bond distances ranging from 1.95–2.18 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two Te atoms. In the second O site, O is bonded in a bent 120 degrees geometry to two Te atoms. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one H and one Te atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one H and one Te atom. The O–H bond length is 0.98 Å. In the fifth O site, O is bonded in a bent 120 degrees geometry to two Te atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to two Te atoms. In the seventh O site, O is bonded in a distorted water-like geometry to one H and one Te atom. In the eighth O site, O is bonded in a distorted water-like geometry to one H and one Te atom. The O–H bond length is 0.99 Å. In the ninth O site, O is bonded in a bent 150 degrees geometry to two Te atoms. In the tenth O site, O is bonded in a bent 150 degrees geometry to two Te atoms. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to two Te atoms. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to two Te atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TeHO3 by Materials Project

HTeO3 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are four inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are four inequivalent Te sites. In the first Te site, Te is bonded to six O atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedra tilt angles range from 43–48°. There are a spread of Te–O bond distances ranging from 1.88–2.03 Å. In the second Te site, Te is bonded to six O atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedra tilt angles range from 43–48°. There are a spread of Te–O bond distances ranging from 1.92–2.00 Å. In the third Te site, Te is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Te–O bond distances ranging from 1.97–2.43 Å. In the fourth Te site, Te is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Te–O bond distances ranging from 1.86–1.98 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two Te atoms. In the second O site, O is bonded in a bent 120 degrees geometry to two Te atoms. In the third O site, O is bonded in a distorted single-bond geometry to one H and one Te atom. In the fourth O site, O is bonded in a water-like geometry to one H and one Te atom. In the fifth O site, O is bonded in a distorted single-bond geometry to two Te atoms. In the sixth O site, O is bonded in a distorted single-bond geometry to one H and one Te atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one H and one Te atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to two Te atoms. In the ninth O site, O is bonded in a bent 150 degrees geometry to two Te atoms. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to two Te atoms. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to two Te atoms. In the twelfth O site, O is bonded in a bent 120 degrees geometry to two Te atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TeHO3 by Materials Project

HTeO3 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are four inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are four inequivalent Te sites. In the first Te site, Te is bonded to six O atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Te–O bond distances ranging from 1.91–2.01 Å. In the second Te site, Te is bonded to six O atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Te–O bond distances ranging from 1.91–2.01 Å. In the third Te site, Te is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Te–O bond distances ranging from 1.95–2.21 Å. In the fourth Te site, Te is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Te–O bond distances ranging from 1.95–2.17 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one H and one Te atom. In the second O site, O is bonded in a distorted single-bond geometry to one H and one Te atom. In the third O site, O is bonded in a bent 120 degrees geometry to two Te atoms. In the fourth O site, O is bonded in a bent 120 degrees geometry to two Te atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to two Te atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to two Te atoms. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to two Te atoms. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to two Te atoms. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one H and one Te atom. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one H and one Te atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to two Te atoms. In the twelfth O site, O is bonded in a bent 150 degrees geometry to two Te atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrLiEuTeO6 by Materials Project

LiSrEuTeO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 23–31°. There are a spread of Li–O bond distances ranging from 2.12–2.27 Å. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.78 Å. Eu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.39–2.77 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–31°. There is four shorter (1.95 Å) and two longer (1.96 Å) Te–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Sr2+, one Eu3+, and one Te6+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, one Sr2+, two equivalent Eu3+, and one Te6+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, one Sr2+, two equivalent Eu3+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, two equivalent Sr2+, one Eu3+, and one Te6+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, two equivalent Sr2+, one Eu3+, and one Te6+ atom. In the sixth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Li1+, one Sr2+, one Eu3+, and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2ZrTeO6 by Materials Project

Li2ZrTeO6 is Ilmenite-derived structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.04 Å) and three longer (2.44 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.03 Å) and three longer (2.33 Å) Li–O bond lengths. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 38–41°. There are three shorter (2.08 Å) and three longer (2.16 Å) Zr–O bond lengths. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 38–41°. There is three shorter (1.93 Å) and three longer (1.96 Å) Te–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+, one Zr4+, and one Te6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Zr4+, and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na6TeP6(H2O5)6 by Materials Project

Na6P6Te(H2O5)6 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form distorted NaO6 pentagonal pyramids that share corners with four equivalent PO4 tetrahedra, edges with two equivalent NaO6 pentagonal pyramids, and faces with two equivalent NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.32–2.54 Å. In the second Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with two equivalent PO4 tetrahedra, and faces with two equivalent NaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 39°. There are a spread of Na–O bond distances ranging from 2.38–2.53 Å. P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two equivalent NaO6 pentagonal pyramids, and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. Te is bonded to six equivalent O atoms to form TeO6 octahedra that share corners with six equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 39°. All Te–O bond lengths are 1.95 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to two Na and two equivalent H atoms. In the second O site, O is bonded in an L-shaped geometry to two Na atoms. In the third O site, O is bonded in a distorted single-bond geometry to one P atom. In the fourth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Na and one P atom. In the fifth O site, O is bonded in a 1-coordinate geometry to one Na, one H, and one Te atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to two equivalent P atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5Te2H36AuO28 by Materials Project

Na5AuH36Te2O28 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to two equivalent H1+ and six O2- atoms to form distorted face-sharing NaH2O6 hexagonal bipyramids. Both Na–H bond lengths are 2.45 Å. There are a spread of Na–O bond distances ranging from 2.38–2.45 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share an edgeedge with one TeO6 octahedra and edges with two NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.36–2.58 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share an edgeedge with one NaO6 octahedra and a faceface with one NaH2O6 hexagonal bipyramid. There are a spread of Na–O bond distances ranging from 2.33–2.52 Å. Au5+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.03 Å) and two longer (2.04 Å) Au–O bond lengths. There are eighteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the seventh H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.60 Å) H–O bond length. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the thirteenth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.60 Å) H–O bond length. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.75 Å) H–O bond length. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and one O2- atom. The H–O bond length is 0.98 Å. Te5+ is bonded to six O2- atoms to form TeO6 octahedra that share an edgeedge with one NaO6 octahedra. There are a spread of Te–O bond distances ranging from 1.89–2.07 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one Te5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two H1+ and one Te5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three H1+ and one Te5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one H1+, and one Te5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Au5+, and one Te5+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Au5+ and one Te5+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a water-like geometry to two Na1+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a water-like geometry to two H1+ atoms. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the twelfth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiTeO3 by Materials Project

LiTeO3 is Ilmenite-like structured and crystallizes in the orthorhombic Pnn2 space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are two shorter (2.00 Å) and two longer (2.18 Å) Li–O bond lengths. In the second Li site, Li is bonded in a 4-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.03–2.62 Å. There are two inequivalent Te sites. In the first Te site, Te is bonded to six O atoms to form a mixture of corner and edge-sharing TeO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Te–O bond distances ranging from 2.14–2.30 Å. In the second Te site, Te is bonded to six O atoms to form a mixture of corner and edge-sharing TeO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There is two shorter (1.93 Å) and four longer (1.99 Å) Te–O bond length. There are three inequivalent O sites. In the first O site, O is bonded to two Li and two Te atoms to form distorted corner-sharing OLi2Te2 trigonal pyramids. In the second O site, O is bonded in a 3-coordinate geometry to two Li and two Te atoms. In the third O site, O is bonded in a 3-coordinate geometry to one Li and two Te atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyTe3O8 by Materials Project

DyTe3O8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Dy is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Dy–O bond distances ranging from 2.33–2.49 Å. There are two inequivalent Te sites. In the first Te site, Te is bonded to five O atoms to form distorted TeO5 square pyramids that share corners with three equivalent TeO6 octahedra and an edgeedge with one TeO5 square pyramid. The corner-sharing octahedra tilt angles range from 49–65°. There are a spread of Te–O bond distances ranging from 1.97–2.23 Å. In the second Te site, Te is bonded to six O atoms to form corner-sharing TeO6 octahedra. There are a spread of Te–O bond distances ranging from 2.05–2.10 Å. There are four inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to one Dy and two Te atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to one Dy and two Te atoms. In the third O site, O is bonded in a distorted trigonal planar geometry to one Dy and two equivalent Te atoms. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Dy and two Te atoms.

36 MATERIALS SCIENCE↗