Materials Data on Li2Ta2O3 by Materials Project

Abstract

Li2Ta2O3 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 4-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 2.04–2.37 Å. In the second Li site, Li is bonded in a bent 120 degrees geometry to two O atoms. There are one shorter (1.99 Å) and one longer (2.01 Å) Li–O bond lengths. In the third Li site, Li is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Li–O bond distances ranging from 2.02–2.27 Å. In the fourth Li site, Li is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Li–O bond distances ranging from 2.03–2.37 Å. There are four inequivalent Ta sites. In the first Ta site, Ta is bonded in a T-shaped geometry to three O atoms. There are a spread of Ta–O bond distances ranging from 1.97–2.03 Å. In the second Ta site, Ta is bonded in a T-shaped geometry to three O atoms. There are a spread of Ta–O bond distances ranging from 1.95–2.01 Å. In the third Ta site, Ta is bonded in a T-shaped geometry to three O atoms. There are a spread of Ta–O bond distances ranging from 1.94–2.02 Å. In the fourth Ta site, Ta is bonded in a T-shaped geometry to three O atoms. There are a spread of Ta–O bond distances ranging from 1.98–2.03 Å. There are six inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to two Li and two Ta atoms. In the second O site, O is bonded to two Li and two Ta atoms to form corner-sharing OLi2Ta2 trigonal pyramids. In the third O site, O is bonded to two Li and two Ta atoms to form corner-sharing OLi2Ta2 trigonal pyramids. In the fourth O site, O is bonded to two Li and two Ta atoms to form distorted corner-sharing OLi2Ta2 trigonal pyramids. In the fifth O site, O is bonded in a rectangular see-saw-like geometry to two Li and two Ta atoms. In the sixth O site, O is bonded in a 4-coordinate geometry to two Li and two Ta atoms.