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DOE OSTI2020

Materials Data on LiNb(TeO4)3 by Materials Project

LiNb(TeO4)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.46 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six TeO6 octahedra. The corner-sharing octahedra tilt angles range from 32–40°. There are a spread of Nb–O bond distances ranging from 1.96–2.05 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 TeO6 octahedra and corners with four equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 32–40°. 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 NbO6 octahedra and corners with four equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 32–39°. There are a spread of Te–O bond distances ranging from 1.90–2.00 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 38–40°. There are a spread of Te–O bond distances ranging from 1.94–1.98 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 Nb5+, and one Te6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ 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 Nb5+, 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 Nb5+, 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 Nb5+, and one Te6+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ 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 Li3Nb3TeO12 by Materials Project

Li3Nb3TeO12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first 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 2.05–2.30 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 2.06–2.37 Å. In the third 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 2.06–2.30 Å. There are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 35–41°. There are a spread of Nb–O bond distances ranging from 1.88–2.18 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 35–40°. There are a spread of Nb–O bond distances ranging from 1.88–2.14 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent TeO6 octahedra and corners with four equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 35–41°. There are a spread of Nb–O bond distances ranging from 1.90–2.21 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six NbO6 octahedra. The corner-sharing octahedra tilt angles range from 35–40°. There are a spread of Te–O bond distances ranging from 1.92–2.00 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Nb5+, and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a T-shaped geometry to one Li1+, one Nb5+, and one Te6+ atom. In the fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two Nb5+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Nb5+, and one Te6+ atom. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Nb5+, and one Te6+ atom. In the eleventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+, one Nb5+, and one Te6+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Nb5+, and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Nb3TeO12 by Materials Project

Li4Nb3TeO12 is Ilmenite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first 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 2.06–2.32 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 2.05–2.33 Å. In the third 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 2.04–2.39 Å. In the fourth 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 2.07–2.31 Å. There are three inequivalent Nb+4.67+ sites. In the first Nb+4.67+ site, Nb+4.67+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 39–43°. There are a spread of Nb–O bond distances ranging from 1.90–2.18 Å. In the second Nb+4.67+ site, Nb+4.67+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 39–41°. There are a spread of Nb–O bond distances ranging from 1.90–2.17 Å. In the third Nb+4.67+ site, Nb+4.67+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent TeO6 octahedra and corners with four equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 39–41°. There are a spread of Nb–O bond distances ranging from 1.91–2.17 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six NbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–43°. There are a spread of Te–O bond distances ranging from 1.99–2.13 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Li1+, one Nb+4.67+, and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb+4.67+ atoms. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb+4.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb+4.67+ atoms. In the fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb+4.67+ atoms. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+, one Nb+4.67+, and one Te6+ atom. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+, one Nb+4.67+, and one Te6+ atom. In the eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+, one Nb+4.67+, and one Te6+ atom. In the ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+, one Nb+4.67+, and one Te6+ atom. In the tenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+, one Nb+4.67+, and one Te6+ atom. In the eleventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb+4.67+ atoms. In the twelfth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb+4.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Nb(TeO4)3 by Materials Project

Li4Nb(TeO4)3 is Ilmenite-derived structured and crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first 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 1.98–2.62 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 1.98–2.71 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share corners with six TeO6 octahedra, an edgeedge with one TeO6 octahedra, edges with two equivalent NbO6 octahedra, and faces with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 40–61°. There are a spread of Li–O bond distances ranging from 2.05–2.36 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share corners with two equivalent TeO6 octahedra, corners with four equivalent NbO6 octahedra, edges with three TeO6 octahedra, and faces with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 39–61°. There are a spread of Li–O bond distances ranging from 2.01–2.40 Å. Nb4+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with four equivalent LiO6 pentagonal pyramids, edges with two equivalent TeO6 octahedra, and edges with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 46°. There are a spread of Nb–O bond distances ranging from 2.01–2.08 Å. There are three inequivalent Te+5.33+ sites. In the first Te+5.33+ site, Te+5.33+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent LiO6 pentagonal pyramids, edges with two equivalent TeO6 octahedra, and edges with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 46°. There is four shorter (1.96 Å) and two longer (1.98 Å) Te–O bond length. In the second Te+5.33+ site, Te+5.33+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with two equivalent LiO6 pentagonal pyramids, edges with two equivalent NbO6 octahedra, and an edgeedge with one LiO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 52°. There are a spread of Te–O bond distances ranging from 2.02–2.12 Å. In the third Te+5.33+ site, Te+5.33+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with two equivalent LiO6 pentagonal pyramids, edges with two equivalent TeO6 octahedra, and an edgeedge with one LiO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 52°. There are a spread of Te–O bond distances ranging from 2.16–2.19 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Nb4+, and one Te+5.33+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and two Te+5.33+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Nb4+, and one Te+5.33+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Te+5.33+ atoms. In the fifth O2- site, O2- is bonded to two Li1+, one Nb4+, and one Te+5.33+ atom to form a mixture of distorted edge and corner-sharing OLi2NbTe trigonal pyramids. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Te+5.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Nb3TeO12 by Materials Project

Li3Nb3TeO12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first 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 2.03–2.32 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 2.01–2.38 Å. In the third 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 2.07–2.28 Å. There are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 35–40°. There are a spread of Nb–O bond distances ranging from 1.87–2.12 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 35–42°. There are a spread of Nb–O bond distances ranging from 1.88–2.21 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with two equivalent TeO6 octahedra and corners with four equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 35–42°. There are a spread of Nb–O bond distances ranging from 1.88–2.20 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six NbO6 octahedra. The corner-sharing octahedra tilt angles range from 35–40°. There are a spread of Te–O bond distances ranging from 1.93–1.99 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Nb5+, and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two Nb5+ atoms. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+, one Nb5+, and one Te6+ atom. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+, one Nb5+, and one Te6+ atom. In the eighth O2- site, O2- is bonded in a T-shaped geometry to one Li1+, one Nb5+, and one Te6+ atom. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Nb5+, and one Te6+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Nb5+, and one Te6+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Nb5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiNb(TeO4)3 by Materials Project

LiNb(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 2.02–2.43 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent TeO6 octahedra and edges with two equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Nb–O bond distances ranging from 2.00–2.05 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 NbO6 octahedra and edges with two equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Te–O bond distances ranging from 1.93–1.99 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 NbO6 octahedra. The corner-sharing octahedral tilt angles are 44°. There is two shorter (1.91 Å) and four longer (1.98 Å) Te–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Nb5+, and one Te6+ atom. In the second O2- site, O2- is bonded in a water-like geometry to two Te6+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to one Nb5+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Te6+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Nb5+, and one Te6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Te6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiNb(TeO4)3 by Materials Project

LiNb(TeO4)3 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 1.96–2.46 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 1.96–2.28 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six TeO6 octahedra. The corner-sharing octahedra tilt angles range from 34–39°. There are a spread of Nb–O bond distances ranging from 1.97–2.04 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six TeO6 octahedra. The corner-sharing octahedra tilt angles range from 34–39°. There are a spread of Nb–O bond distances ranging from 1.98–2.02 Å. There are six 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 NbO6 octahedra and corners with four TeO6 octahedra. The corner-sharing octahedra tilt angles range from 37–40°. There are a spread of Te–O bond distances ranging from 1.90–1.99 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 NbO6 octahedra. The corner-sharing octahedra tilt angles range from 34–41°. 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 TeO6 octahedra that share corners with two equivalent TeO6 octahedra and corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 34–40°. There are a spread of Te–O bond distances ranging from 1.91–2.02 Å. In the fourth Te6+ site, Te6+ is bonded to six O2- atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedra tilt angles range from 38–41°. There are a spread of Te–O bond distances ranging from 1.95–1.99 Å. In the fifth Te6+ site, Te6+ is bonded to six O2- atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedra tilt angles range from 39–40°. There are a spread of Te–O bond distances ranging from 1.95–1.98 Å. In the sixth Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four TeO6 octahedra. The corner-sharing octahedra tilt angles range from 35–40°. There are a spread of Te–O bond distances ranging from 1.89–2.00 Å. There are twenty-four 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 bent 150 degrees geometry to one Nb5+ and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two Te6+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two Te6+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Te6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to 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 trigonal planar geometry to one Li1+ and two Te6+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Nb5+, and one Te6+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Te6+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Te6+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Nb5+, and one Te6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Nb5+, and one Te6+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Te6+ atom. In the fifteenth O2- site, O2- is bonded in a T-shaped geometry to one Li1+, one Nb5+, and one Te6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Nb5+, and one Te6+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Te6+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two Te6+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two Te6+ atoms. In the twentieth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Nb5+, and one Te6+ atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to two Te6+ atoms. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to two Te6+ atoms. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Te6+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Te6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiNb(TeO4)3 by Materials Project

LiNb(TeO4)3 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six TeO6 octahedra, an edgeedge with one NbO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are a spread of Li–O bond distances ranging from 2.11–2.23 Å. Nb5+ is bonded to six O2- atoms to form NbO6 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 39°. There are a spread of Nb–O bond distances ranging from 1.95–2.15 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 NbO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 39–57°. There are a spread of Te–O bond distances ranging from 1.91–2.03 Å. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Te–O bond distances ranging from 1.91–2.04 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 45–53°. There are a spread of Te–O bond distances ranging from 1.95–2.00 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ 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 Nb5+, 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 Nb5+ 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.

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