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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LiTaWO6 by Materials Project

LiTaWO6 crystallizes in the tetragonal P4_122 space group. The structure is three-dimensional. Li1+ is bonded in a distorted L-shaped geometry to two equivalent O2- atoms. Both Li–O bond lengths are 1.96 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 37–42°. There are a spread of Ta–O bond distances ranging from 1.93–2.04 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 35–42°. There are a spread of W–O bond distances ranging from 1.93–1.96 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W6+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ta5+, and one W6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ta5+ and one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiTaWO6 by Materials Project

LiTaWO6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Li1+ is bonded in a hexagonal planar geometry to six O2- atoms. There are two shorter (2.61 Å) and four longer (2.66 Å) Li–O bond lengths. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 39–46°. All Ta–O bond lengths are 1.99 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 35–39°. There is four shorter (1.93 Å) and two longer (1.95 Å) W–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ta5+, and one W6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W6+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Ta2W2O13 by Materials Project

Li2Ta2W2O13 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Li is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 2.04–2.41 Å. Ta is bonded to six O atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 33–52°. There are a spread of Ta–O bond distances ranging from 1.93–2.04 Å. W is bonded to six O atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 34–40°. There are a spread of W–O bond distances ranging from 1.92–1.96 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Ta and one W atom. In the second O site, O is bonded in a bent 150 degrees geometry to two equivalent W atoms. In the third O site, O is bonded in a tetrahedral geometry to two equivalent Li and two equivalent Ta atoms. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Ta, and one W atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to two equivalent W atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to two equivalent Ta atoms. In the seventh O site, O is bonded in a bent 150 degrees geometry to two equivalent Li atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiTaWO7 by Materials Project

Li2O2(TaWO6)2 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional and consists of two Li2O2 ribbons oriented in the (1, 0, 0) direction and one TaWO6 framework. In each Li2O2 ribbon, Li is bonded in a linear geometry to two equivalent O atoms. Both Li–O bond lengths are 1.92 Å. O is bonded in a bent 150 degrees geometry to two equivalent Li atoms. In the TaWO6 framework, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 37–44°. There are four shorter (1.97 Å) and two longer (2.03 Å) Ta–O bond lengths. W is bonded to six O atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 36–37°. There is four shorter (1.93 Å) and two longer (1.95 Å) W–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Ta and one W atom. In the second O site, O is bonded in a bent 150 degrees geometry to two equivalent W atoms. In the third O site, O is bonded in a 2-coordinate geometry to two equivalent Ta atoms.

36 MATERIALS SCIENCE↗