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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Na4TeO5 by Materials Project

Na4TeO5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.09–2.54 Å. In the second Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.10–2.44 Å. In the third Na1+ site, Na1+ is bonded in a 12-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.54 Å. In the fourth Na1+ site, Na1+ is bonded in a 12-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.77–2.99 Å. In the fifth Na1+ site, Na1+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.47–2.79 Å. Te6+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.83–2.44 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one Te6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five Na1+ and one Te6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one Te6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Te2O7 by Materials Project

Na2Te2O7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to eight O2- atoms to form distorted NaO8 hexagonal bipyramids that share corners with two equivalent NaO8 hexagonal bipyramids, corners with two equivalent TeO6 octahedra, edges with four equivalent NaO8 hexagonal bipyramids, and edges with six TeO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Na–O bond distances ranging from 2.30–2.83 Å. In the second Na1+ site, Na1+ is bonded to eight O2- atoms to form distorted NaO8 hexagonal bipyramids that share edges with six NaO8 hexagonal bipyramids and edges with six TeO6 octahedra. There are four shorter (2.53 Å) and four longer (2.76 Å) Na–O bond lengths. 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 NaO8 hexagonal bipyramids, corners with four equivalent TeO6 octahedra, and edges with six NaO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 44°. There is two shorter (1.85 Å) and four longer (2.04 Å) Te–O bond length. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six TeO6 octahedra and edges with six NaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 42–44°. There is four shorter (1.94 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 in a 4-coordinate geometry to two Na1+ and two Te6+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two equivalent Te6+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2TeO4 by Materials Project

Na2TeO4 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.70 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.59 Å. Te6+ is bonded to six O2- atoms to form edge-sharing TeO6 octahedra. There are a spread of Te–O bond distances ranging from 1.88–2.07 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Te6+ atom. In the second O2- site, O2- is bonded to two Na1+ and two equivalent Te6+ atoms to form a mixture of distorted edge and corner-sharing ONa2Te2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Te2O5 by Materials Project

Na2Te2O5 crystallizes in the monoclinic C2/c 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 a cornercorner with one NaO6 octahedra, corners with six equivalent NaO7 pentagonal bipyramids, and edges with two equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 25°. There are a spread of Na–O bond distances ranging from 2.39–2.85 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four equivalent NaO6 octahedra, a cornercorner with one NaO7 pentagonal bipyramid, edges with two equivalent NaO6 octahedra, and edges with two equivalent NaO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 22–26°. There are a spread of Na–O bond distances ranging from 2.28–2.61 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–2.43 Å. In the second Te4+ site, Te4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.86–2.23 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent Te4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two Te4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent Te4+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2TeO3 by Materials Project

Na2TeO3 is Krennerite-derived structured and crystallizes in the monoclinic P2_1/c 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 a mixture of edge and corner-sharing NaO6 octahedra. The corner-sharing octahedra tilt angles range from 14–27°. There are a spread of Na–O bond distances ranging from 2.41–2.65 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NaO6 octahedra. The corner-sharing octahedra tilt angles range from 14–27°. There are a spread of Na–O bond distances ranging from 2.42–2.65 Å. Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. All Te–O bond lengths are 1.91 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Te4+ atom. In the second O2- site, O2- is bonded to five Na1+ and one Te4+ atom to form a mixture of distorted edge and corner-sharing ONa5Te octahedra. The corner-sharing octahedra tilt angles range from 4–14°. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaTeO3 by Materials Project

NaTeO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Na is bonded to twelve equivalent O atoms to form NaO12 cuboctahedra that share corners with twelve equivalent NaO12 cuboctahedra, faces with six equivalent NaO12 cuboctahedra, and faces with eight equivalent TeO6 octahedra. All Na–O bond lengths are 2.88 Å. Te is bonded to six equivalent O atoms to form TeO6 octahedra that share corners with six equivalent TeO6 octahedra and faces with eight equivalent NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Te–O bond lengths are 2.03 Å. O is bonded to four equivalent Na and two equivalent Te atoms to form a mixture of distorted corner, edge, and face-sharing ONa4Te2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗