Title: Materials Data on LiNb(TeO4)3 by Materials Project

Abstract

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 fourmore » 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.« less

Publication Date:

Sat May 02 00:00:00 EDT 2020

Other Number(s):

mp-761922

DOE Contract Number:  

AC02-05CH11231

Research Org.:

LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:

USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:

The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:

36 MATERIALS SCIENCE; Li-Nb-O-Te; LiNb(TeO4)3; crystal structure

OSTI Identifier:

1292338

DOI:

https://doi.org/10.17188/1292338