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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Te(HO)6 by Materials Project

Te(OH)6 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two Te(OH)6 ribbons oriented in the (1, 0, 1) direction. there are six 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 1.00 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.68 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded in an octahedral geometry to six O2- atoms. All Te–O bond lengths are 1.95 Å. In the second Te6+ site, Te6+ is bonded in an octahedral geometry to six O2- atoms. All Te–O bond lengths are 1.95 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two H1+ and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one Te6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one Te6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te(HO2)2 by Materials Project

Te(HO2)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Te(HO2)2 sheet oriented in the (0, 0, 1) direction. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. Te6+ is bonded to six O2- atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Te–O bond distances ranging from 1.94–1.97 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Te6+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one Te6+ atom.

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 triclinic P1 space group. The structure is three-dimensional. there are eight 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 0.98 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fifth 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 sixth 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 seventh 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 eighth 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 eight 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 TeO6 octahedra and corners with two TeO5 square pyramids. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of Te–O bond distances ranging from 1.92–2.00 Å. In the second Te site, Te is bonded to six O atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra and a cornercorner with one TeO5 square pyramid. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of Te–O bond distances ranging from 1.89–2.03 Å. In the third Te site, Te is bonded to six O atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra and a cornercorner with one TeO5 square pyramid. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of Te–O bond distances ranging from 1.89–2.03 Å. In the fourth Te site, Te is bonded to six O atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra and corners with two TeO5 square pyramids. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of Te–O bond distances ranging from 1.92–2.00 Å. In the fifth Te site, Te is bonded to five O atoms to form distorted corner-sharing TeO5 square pyramids. The corner-sharing octahedra tilt angles range from 41–60°. There are a spread of Te–O bond distances ranging from 1.90–2.59 Å. In the sixth 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 1.98–2.43 Å. In the seventh 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 1.97–2.42 Å. In the eighth Te site, Te is bonded to five O atoms to form distorted corner-sharing TeO5 square pyramids. The corner-sharing octahedra tilt angles range from 41–59°. There are a spread of Te–O bond distances ranging from 1.89–2.59 Å. There are twenty-four 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 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 distorted bent 150 degrees geometry to two Te atoms. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to two Te atoms. In the eighth O site, O is bonded in a 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 distorted bent 120 degrees geometry to one H and one Te atom. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to one H and one Te atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to two Te atoms. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to two Te atoms. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to two Te atoms. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to two Te atoms. In the seventeenth O site, O is bonded in a distorted bent 120 degrees geometry to two Te atoms. In the eighteenth O site, O is bonded in a distorted single-bond geometry to one H and two Te atoms. In the nineteenth O site, O is bonded in a distorted single-bond geometry to one H and two Te atoms. In the twentieth O site, O is bonded in a distorted bent 120 degrees geometry to two Te atoms. In the twenty-first O site, O is bonded in a distorted single-bond geometry to one H and two Te atoms. In the twenty-second O site, O is bonded in a distorted bent 120 degrees geometry to two Te atoms. In the twenty-third O site, O is bonded in a distorted bent 120 degrees geometry to two Te atoms. In the twenty-fourth O site, O is bonded in a distorted single-bond geometry to one H and two Te atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te(HO)6 by Materials Project

Te(OH)6 crystallizes in the orthorhombic Fmm2 space group. The structure is two-dimensional and consists of two Te(OH)6 sheets oriented in the (0, 0, 1) direction. there are three 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 distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.52 Å) H–O bond length. Te6+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.84–2.12 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent H1+ and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one Te6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two H1+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent H1+ and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te(HO)6 by Materials Project

Te(OH)6 is Copper structured and crystallizes in the tetragonal I4/m space group. The structure is zero-dimensional and consists of two Te(OH)6 clusters. there are two 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 0.96 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. Te6+ is bonded in an octahedral geometry to six O2- atoms. There is two shorter (1.87 Å) and four longer (1.95 Å) Te–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one H1+ and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te(HO)6 by Materials Project

Te(OH)6 is Copper structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Te(OH)6 cluster. there are six 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 0.98 Å. In the second 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 third 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 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 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. Te6+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.94–1.97 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one Te6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one Te6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te(HO)6 by Materials Project

Te(OH)6 is Copper structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Te(OH)6 cluster. there are six 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 1.01 Å. In the second 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 third 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 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 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. Te6+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.94–1.97 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one Te6+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Te6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TeHO3 by Materials Project

HTeO3 crystallizes in the orthorhombic Pna2_1 space group. The structure is two-dimensional and consists of two HTeO3 sheets oriented in the (0, 0, 1) direction. 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 1.00 Å. There are two inequivalent Te sites. In the first Te site, Te is bonded to six O atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Te–O bond distances ranging from 1.90–2.00 Å. In the second Te site, Te is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Te–O bond distances ranging from 1.89–2.13 Å. There are six 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 distorted water-like geometry to one H and one Te atom. 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 bent 120 degrees geometry to two equivalent Te atoms. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to two Te atoms. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Te atoms.

36 MATERIALS SCIENCE↗