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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li3TeHO4 by Materials Project

Li3HTeO4 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one Li3HTeO4 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of corner and edge-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.06 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of corner and edge-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.04 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. Te4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.89 Å) and one longer (1.90 Å) Te–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and one Te4+ atom to form distorted OLi3Te trigonal pyramids that share corners with three equivalent OLi3H tetrahedra, corners with four equivalent OLi3Te trigonal pyramids, and edges with two equivalent OLi3Te trigonal pyramids. In the second O2- site, O2- is bonded to three Li1+ and one Te4+ atom to form distorted OLi3Te trigonal pyramids that share corners with three equivalent OLi3H tetrahedra, corners with four OLi3Te trigonal pyramids, and edges with two OLi3Te trigonal pyramids. In the third O2- site, O2- is bonded to three Li1+ and one H1+ atom to form distorted corner-sharing OLi3H tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiTeHO4 by Materials Project

LiHTeO4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with six TeO6 octahedra and corners with two equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of Li–O bond distances ranging from 1.95–2.19 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.59 Å) H–O bond length. 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 six equivalent LiO4 tetrahedra and edges with two equivalent TeO6 octahedra. There are a spread of Te–O bond distances ranging from 1.88–2.03 Å. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent LiO4 tetrahedra and edges with two equivalent TeO6 octahedra. There are a spread of Te–O bond distances ranging from 1.88–2.03 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like 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 trigonal planar geometry to one Li1+ and two Te6+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Te6+ atoms. In the fifth O2- site, O2- is bonded to two equivalent Li1+, one H1+, and one Te6+ atom to form distorted corner-sharing OLi2TeH trigonal pyramids. In the sixth O2- site, O2- is bonded to two equivalent Li1+, one H1+, and one Te6+ atom to form distorted corner-sharing OLi2TeH trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiTeHO4 by Materials Project

LiHTeO4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with six equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of Li–O bond distances ranging from 1.92–2.21 Å. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.46 Å) H–O bond length. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent LiO4 tetrahedra and edges with two equivalent TeO6 octahedra. There are a spread of Te–O bond distances ranging from 1.86–2.03 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one H1+, and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one H1+, and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Te6+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Te6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiTeH5O6 by Materials Project

LiH5TeO6 crystallizes in the monoclinic Pc 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 LiO6 octahedra that share corners with six TeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–50°. There are a spread of Li–O bond distances ranging from 2.11–2.32 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six TeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–53°. There are a spread of Li–O bond distances ranging from 2.11–2.32 Å. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.62 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.62 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. In the fifth 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 sixth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.68 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 (1.02 Å) and one longer (1.66 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 1.00 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.75 Å) H–O bond length. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.75 Å) H–O bond length. 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 six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–50°. There are a spread of Te–O bond distances ranging from 1.88–2.00 Å. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–53°. There are a spread of Te–O bond distances ranging from 1.88–2.00 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one H1+, and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one H1+, and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one H1+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one H1+, and one Te6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, two H1+, and one Te6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, two H1+, and one Te6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, two H1+, and one Te6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, two H1+, and one Te6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one H1+, and one Te6+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two H1+, and one Te6+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one H1+, and one Te6+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two H1+, and one Te6+ atom.

36 MATERIALS SCIENCE↗