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DOE OSTI2020

Materials Data on Co3TeO8 by Materials Project

Co3TeO8 is trigonal omega-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share edges with two equivalent TeO6 octahedra and edges with four equivalent CoO6 octahedra. There is two shorter (1.87 Å) and four longer (1.94 Å) Co–O bond length. Te4+ is bonded to six equivalent O2- atoms to form TeO6 octahedra that share edges with six equivalent CoO6 octahedra. All Te–O bond lengths are 1.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Co4+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Co4+ atoms.

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Materials Data on Sr3TeO6 by Materials Project

Sr3TeO6 is Ilmenite-like structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 27–30°. There are three shorter (2.40 Å) and three longer (2.49 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.56 Å) and three longer (2.73 Å) Sr–O bond lengths. In the third Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.50 Å) and three longer (2.81 Å) Sr–O bond lengths. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent SrO6 octahedra. The corner-sharing octahedra tilt angles range from 27–30°. All Te–O bond lengths are 1.96 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Te6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Te6+ atom.

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Materials Data on Sr3TeO6 by Materials Project

Sr3TeO6 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 28–36°. There are a spread of Sr–O bond distances ranging from 2.43–2.50 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–3.13 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent SrO6 octahedra. The corner-sharing octahedra tilt angles range from 28–36°. There is four shorter (1.96 Å) and two longer (1.97 Å) Te–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Sr2+ and one Te6+ atom to form distorted corner-sharing OSr3Te tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and one Te6+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Te6+ atom.

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Materials Data on TmTe3O8 by Materials Project

TmTe3O8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Tm is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Tm–O bond distances ranging from 2.33–2.43 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 50–65°. There are a spread of Te–O bond distances ranging from 1.98–2.27 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 distorted trigonal planar geometry to one Tm and two Te atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to one Tm and two equivalent Te atoms. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to one Tm and two Te atoms. In the fourth O site, O is bonded in a trigonal planar geometry to one Tm and two Te atoms.

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Materials Data on NaLaMgTeO6 by Materials Project

NaMgLaTeO6 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na1+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.86 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–30°. There are a spread of Mg–O bond distances ranging from 2.01–2.22 Å. La3+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.94 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 4–30°. There are a spread of Te–O bond distances ranging from 1.88–2.02 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Mg2+, three equivalent La3+, and one Te6+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Na1+, one Mg2+, and one Te6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Mg2+, two equivalent La3+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, two equivalent La3+, and one Te6+ atom.

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Materials Data on TeWO6 by Materials Project

WTeO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There is two shorter (1.93 Å) and four longer (1.94 Å) W–O bond length. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent WO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There is two shorter (1.92 Å) and four longer (1.93 Å) Te–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Te6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Te6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Te6+ atom.

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Materials Data on TeWO6 by Materials Project

WTeO6 is High-temperature superconductor-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. All W–O bond lengths are 1.92 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Te–O bond lengths are 1.91 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one W6+ and one Te6+ atom. In the second O2- site, O2- is bonded in a linear geometry to one W6+ and one Te6+ atom. In the third O2- site, O2- is bonded in a linear geometry to one W6+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one W6+ and one Te6+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one W6+ and one Te6+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one W6+ and one Te6+ atom.

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Materials Data on TeIrO6 by Materials Project

IrTeO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ir is bonded to six O atoms to form IrO6 octahedra that share corners with six equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–44°. There is four shorter (1.93 Å) and two longer (1.94 Å) Ir–O bond length. Te is bonded to six O atoms to form TeO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 42–44°. All Te–O bond lengths are 1.98 Å. There are three inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Ir and one Te atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Ir and one Te atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Ir and one Te atom.

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Materials Data on TeSe(NO5)2 by Materials Project

N2TeO6SeO4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight ammonia molecules, four SeO4 clusters, and four TeO6 clusters. In each SeO4 cluster, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.67–1.69 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Se6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Se6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Se6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Se6+ atom. In each TeO6 cluster, Te4+ is bonded in a distorted octahedral geometry to six O2- atoms. There is two shorter (1.94 Å) and four longer (1.95 Å) Te–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Te4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Te4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Te4+ atom.

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Materials Data on Li2CrTeO6 by Materials Project

Li2CrTeO6 is Ilmenite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.40 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 1.97–2.38 Å. Cr6+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 38°. There is three shorter (1.94 Å) and three longer (1.98 Å) Cr–O bond length. Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Te–O bond distances ranging from 1.93–1.97 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr6+, and one Te4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr6+, and one Te4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr6+, and one Te4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr6+, and one Te4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr6+, and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr6+, and one Te4+ atom.

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Materials Data on NaTeO6 by Materials Project

NaTeO6 is alpha Rhenium trioxide-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na is bonded to six equivalent O atoms to form NaO6 octahedra that share corners with six equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Na–O bond lengths are 2.37 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 0°. All Te–O bond lengths are 1.93 Å. O is bonded in a linear geometry to one Na and one Te atom.

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Materials Data on Na6Te2H28RuO30 by Materials Project

Na6RuH28Te2O30 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded in a 5-coordinate geometry to one H and six O atoms. The Na–H bond length is 2.55 Å. There are a spread of Na–O bond distances ranging from 2.37–2.58 Å. In the second Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.34–2.89 Å. In the third Na site, Na is bonded in a 4-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.24–2.70 Å. Ru is bonded to six O atoms to form RuO6 octahedra that share edges with two equivalent TeO6 octahedra. There are a spread of Ru–O bond distances ranging from 1.76–2.05 Å. There are fourteen inequivalent H sites. In the first H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. 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 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 1.01 Å. In the fifth H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the sixth H site, H is bonded in a single-bond geometry to one Na and two O atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. In the seventh H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.76 Å) H–O bond length. In the eighth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.71 Å) H–O bond length. In the ninth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. In the tenth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.60 Å) H–O bond length. In the eleventh H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.73 Å) H–O bond length. In the twelfth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. In the thirteenth 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 fourteenth 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 O atoms to form TeO6 octahedra that share an edgeedge with one RuO6 octahedra. There are a spread of Te–O bond distances ranging from 1.88–2.05 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two Na, one H, and one Te atom. In the second O site, O is bonded in a water-like geometry to one Na and two H atoms. In the third O site, O is bonded in a distorted water-like geometry to two Na and two H atoms. In the fourth O site, O is bonded in a water-like geometry to two H atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Na and one Ru atom. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ru, one H, and one Te atom. In the seventh O site, O is bonded to one Ru, two H, and one Te atom to form distorted corner-sharing OTeH2Ru tetrahedra. In the eighth O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Na and one O atom. The O–O bond length is 1.24 Å. In the ninth O site, O is bonded in a distorted trigonal planar geometry to two H and one Te atom. In the tenth O site, O is bonded in a 4-coordinate geometry to three H and one Te atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to two Na and one O atom. In the twelfth O site, O is bonded in a distorted water-like geometry to two Na and two H atoms. In the thirteenth O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. In the fourteenth O site, O is bonded in a distorted single-bond geometry to two Na, one H, and one Te atom. In the fifteenth O site, O is bonded in a distorted water-like geometry to two Na and two H atoms.

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Materials Data on TeMo3(NO6)2 by Materials Project

Te(MoO4)3N2 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional and consists of four ammonia molecules and one Te(MoO4)3 framework. In the Te(MoO4)3 framework, Mo6+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with two equivalent TeO6 octahedra and corners with four equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 21–47°. There are a spread of Mo–O bond distances ranging from 1.77–2.26 Å. Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 46–47°. All Te–O bond lengths are 1.97 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Mo6+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo6+ and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Mo6+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo6+ and one Te4+ atom.

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Materials Data on K2(TeO4)3 by Materials Project

K2(TeO4)3 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.72–3.12 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 octahedra tilt angles range from 48–50°. There are a spread of Te–O bond distances ranging from 1.90–2.01 Å. In the second Te site, Te is bonded to six O atoms to form a mixture of edge and corner-sharing TeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Te–O bond distances ranging from 1.88–2.03 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two equivalent K and one Te atom. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent K and one Te atom. In the third O site, O is bonded in a distorted water-like geometry to one K and one Te atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one K and two equivalent Te atoms. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to one K and two Te atoms. In the sixth O site, O is bonded in a 2-coordinate geometry to one K and two Te atoms.

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Materials Data on KCuTeO6 by Materials Project

KCuTeO6 crystallizes in the trigonal P312 space group. The structure is three-dimensional. K is bonded in a 6-coordinate geometry to six equivalent O atoms. All K–O bond lengths are 2.78 Å. Cu is bonded to six equivalent O atoms to form CuO6 octahedra that share edges with three equivalent TeO6 octahedra. All Cu–O bond lengths are 1.92 Å. Te is bonded to six equivalent O atoms to form TeO6 octahedra that share edges with three equivalent CuO6 octahedra. All Te–O bond lengths are 1.95 Å. O is bonded in a distorted trigonal planar geometry to one K, one Cu, and one Te atom.

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Materials Data on Te2NO6 by Materials Project

N2(TeO3)4 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of four ammonia molecules and two TeO3 sheets oriented in the (0, 0, 1) direction. In each TeO3 sheet, there are two inequivalent Te sites. In the first Te site, Te is bonded to five O atoms to form distorted corner-sharing TeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 39–41°. There are a spread of Te–O bond distances ranging from 1.79–1.97 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 corners with four equivalent TeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 49°. There is three shorter (1.95 Å) and three longer (1.96 Å) Te–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Te atom. In the second O site, O is bonded in a bent 120 degrees geometry to two equivalent Te atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two Te atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to two Te atoms.

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Materials Data on ThV2TeO12 by Materials Project

ThV2TeO12 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Th is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Th–O bond distances ranging from 2.31–2.63 Å. There are two inequivalent V sites. In the first V site, V is bonded in a 5-coordinate geometry to five O atoms. There are a spread of V–O bond distances ranging from 1.64–2.08 Å. In the second V site, V is bonded to four O atoms to form VO4 tetrahedra that share corners with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of V–O bond distances ranging from 1.69–1.79 Å. Te is bonded to six O atoms to form TeO6 octahedra that share corners with two equivalent VO4 tetrahedra. There are a spread of Te–O bond distances ranging from 1.89–1.98 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one V atom. In the second O site, O is bonded in a distorted water-like geometry to one Th, one V, and one Te atom. In the third O site, O is bonded in a bent 120 degrees geometry to one V and one Te atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Th and one V atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Th and one V atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Th and one Te atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one Th, one V, and one Te atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Th and one V atom. In the ninth O site, O is bonded in a single-bond geometry to one Th atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one Th, one V, and one Te atom. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to one V and one Te atom. In the twelfth O site, O is bonded in a single-bond geometry to one Th atom.

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Materials Data on Na2TePH3O11 by Materials Project

Na2PH3TeO11 crystallizes in the hexagonal P6_3 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 NaO6 octahedra that share corners with three equivalent TeO6 octahedra and corners with three equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 24°. There are three shorter (2.45 Å) and three longer (2.49 Å) Na–O bond lengths. In the second Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.36–2.54 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There is three shorter (1.54 Å) and one longer (1.60 Å) P–O bond length. H is bonded in a linear geometry to two O atoms. There is one shorter (1.05 Å) and one longer (1.48 Å) H–O bond length. Te is bonded to six O atoms to form TeO6 octahedra that share corners with three equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 24°. There is three shorter (1.93 Å) and three longer (1.94 Å) Te–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Na and one Te atom. In the second O site, O is bonded in a trigonal non-coplanar geometry to one Na and three equivalent H atoms. In the third O site, O is bonded in a single-bond geometry to one P atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Na, one P, and one H atom. In the fifth O site, O is bonded in a distorted T-shaped geometry to two Na and one Te atom.

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