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6 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li4Sb(TeO4)3 by Materials Project

Li4Sb(TeO4)3 is Ilmenite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li sites. In the first Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.04–2.40 Å. In the second Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.02–2.38 Å. In the third Li site, Li is bonded in a 3-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.00–2.58 Å. In the fourth Li site, Li is bonded in a 3-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 1.98–2.59 Å. Sb is bonded to six O atoms to form SbO6 octahedra that share corners with six TeO6 octahedra. The corner-sharing octahedra tilt angles range from 40–42°. There are a spread of Sb–O bond distances ranging from 1.99–2.14 Å. There are three 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 SbO6 octahedra and corners with four equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–43°. There are a spread of Te–O bond distances ranging from 1.94–2.05 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 SbO6 octahedra. The corner-sharing octahedra tilt angles range from 39–41°. There are a spread of Te–O bond distances ranging from 1.99–2.13 Å. In the third Te site, Te is bonded to six O atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedra tilt angles range from 39–43°. There are a spread of Te–O bond distances ranging from 2.05–2.21 Å. There are twelve inequivalent O sites. In the first O site, O is bonded to two Li and two Te atoms to form distorted OLi2Te2 tetrahedra that share corners with four OLi2SbTe tetrahedra and edges with two OLi2Te2 tetrahedra. In the second O site, O is bonded in a 4-coordinate geometry to two Li, one Sb, and one Te atom. In the third O site, O is bonded to two Li, one Sb, and one Te atom to form distorted OLi2SbTe tetrahedra that share corners with three OLi2Te2 tetrahedra, a cornercorner with one OLi2SbTe trigonal pyramid, an edgeedge with one OLi2Te2 tetrahedra, and an edgeedge with one OLi2SbTe trigonal pyramid. In the fourth O site, O is bonded in a 4-coordinate geometry to two Li and two Te atoms. In the fifth O site, O is bonded to two Li, one Sb, and one Te atom to form a mixture of distorted edge and corner-sharing OLi2SbTe trigonal pyramids. In the sixth O site, O is bonded to two Li and two Te atoms to form distorted OLi2Te2 tetrahedra that share corners with three OLi2Te2 tetrahedra, a cornercorner with one OLi2SbTe trigonal pyramid, an edgeedge with one OLi2SbTe tetrahedra, and an edgeedge with one OLi2SbTe trigonal pyramid. In the seventh O site, O is bonded in a 4-coordinate geometry to two Li and two Te atoms. In the eighth O site, O is bonded in a 4-coordinate geometry to two Li, one Sb, and one Te atom. In the ninth O site, O is bonded to two Li and two Te atoms to form distorted OLi2Te2 tetrahedra that share corners with three OLi2Te2 tetrahedra, a cornercorner with one OLi2SbTe trigonal pyramid, and edges with two OLi2Te2 tetrahedra. In the tenth O site, O is bonded in a 4-coordinate geometry to two Li, one Sb, and one Te atom. In the eleventh O site, O is bonded to two Li, one Sb, and one Te atom to form distorted OLi2SbTe tetrahedra that share corners with three OLi2Te2 tetrahedra, a cornercorner with one OLi2SbTe trigonal pyramid, and edges with two OLi2Te2 tetrahedra. In the twelfth O site, O is bonded in a 4-coordinate geometry to two Li and two Te atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiSb(TeO4)3 by Materials Project

LiSb(TeO4)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.25 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six TeO6 octahedra. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of Sb–O bond distances ranging from 1.98–2.05 Å. There are three 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 SbO6 octahedra and corners with four equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 39–41°. There are a spread of Te–O bond distances ranging from 1.91–1.98 Å. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra and corners with four equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of Te–O bond distances ranging from 1.91–2.01 Å. In the third Te6+ site, Te6+ is bonded to six O2- atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of Te–O bond distances ranging from 1.94–1.99 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a T-shaped geometry to one Li1+, one Sb5+, and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Te6+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Te6+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Sb5+, and one Te6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Te6+ atoms. In the sixth O2- site, O2- is bonded in a T-shaped geometry to one Li1+ and two Te6+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one Te6+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Te6+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Te6+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sb5+, and one Te6+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one Te6+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sb5+, and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiSb(TeO4)3 by Materials Project

LiSb(TeO4)3 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.38 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent TeO6 octahedra and edges with two equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are four shorter (2.02 Å) and two longer (2.04 Å) Sb–O bond lengths. There are three 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 SbO6 octahedra and edges with two equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Te–O bond distances ranging from 1.94–2.00 Å. In the second 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 44°. There are a spread of Te–O bond distances ranging from 1.93–2.03 Å. In the third Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra and edges with two equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Te–O bond distances ranging from 1.93–1.99 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two Te6+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sb5+, and one Te6+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one Sb5+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Te6+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sb5+, and one Te6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Te6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiSb(TeO4)3 by Materials Project

LiSb(TeO4)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.30 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six TeO6 octahedra. The corner-sharing octahedra tilt angles range from 36–41°. There are a spread of Sb–O bond distances ranging from 1.98–2.04 Å. There are three 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 TeO6 octahedra and corners with four equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 38–41°. There are a spread of Te–O bond distances ranging from 1.92–2.03 Å. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 36–41°. There are a spread of Te–O bond distances ranging from 1.91–1.99 Å. In the third Te6+ site, Te6+ is bonded to six O2- atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedra tilt angles range from 39–41°. There are a spread of Te–O bond distances ranging from 1.94–1.97 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Te6+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Sb5+, and one Te6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Te6+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sb5+, and one Te6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Te6+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Te6+ atoms. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Sb5+, and one Te6+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Te6+ atoms. In the tenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Sb5+, and one Te6+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one Te6+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two Te6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Sb(TeO4)3 by Materials Project

Li4Sb(TeO4)3 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are four inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with eight TeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–68°. There are two shorter (1.95 Å) and two longer (2.16 Å) Li–O bond lengths. In the second Li site, Li is bonded in a distorted see-saw-like geometry to four O atoms. There are two shorter (2.04 Å) and two longer (2.21 Å) Li–O bond lengths. In the third Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are two shorter (1.95 Å) and two longer (2.24 Å) Li–O bond lengths. In the fourth Li site, Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share corners with four equivalent SbO6 octahedra and corners with four TeO6 octahedra. The corner-sharing octahedra tilt angles range from 37–80°. There are two shorter (2.02 Å) and two longer (2.21 Å) Li–O bond lengths. Sb is bonded to six O atoms to form SbO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with four equivalent LiO4 trigonal pyramids, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Sb–O bond distances ranging from 1.99–2.09 Å. There are three 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 SbO6 octahedra, corners with two equivalent LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Te–O bond distances ranging from 2.00–2.22 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, corners with two equivalent LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Te–O bond distances ranging from 1.91–2.04 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, corners with four equivalent LiO4 tetrahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Te–O bond distances ranging from 2.03–2.46 Å. There are six inequivalent O sites. In the first O site, O is bonded to two Li, one Sb, and one Te atom to form distorted corner-sharing OLi2SbTe trigonal pyramids. In the second O site, O is bonded in a distorted trigonal planar geometry to one Li and two Te atoms. In the third O site, O is bonded in a 3-coordinate geometry to one Li, one Sb, and one Te atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Li and two Te atoms. In the fifth O site, O is bonded in a 3-coordinate geometry to one Li, one Sb, and one Te atom. In the sixth O site, O is bonded to two Li and two Te atoms to form distorted corner-sharing OLi2Te2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiSb(TeO4)3 by Materials Project

LiSb(TeO4)3 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six TeO6 octahedra, an edgeedge with one SbO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Li–O bond distances ranging from 2.07–2.23 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent TeO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Sb–O bond distances ranging from 1.99–2.09 Å. There are three 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 LiO6 octahedra, corners with two equivalent SbO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. There are a spread of Te–O bond distances ranging from 1.91–2.04 Å. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Te–O bond distances ranging from 1.93–2.02 Å. In the third Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with four equivalent LiO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of Te–O bond distances ranging from 1.96–1.99 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb5+ and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Te6+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Sb5+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to two Te6+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to one Sb5+ and one Te6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Te6+ atoms.

36 MATERIALS SCIENCE↗