DOI: 10.17188/1705445
title: Materials Data on Yb4Ta25O68 by Materials Project

description: Yb4Ta25O68 crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Yb–O bond distances ranging from 2.46–2.70 Å. In the second Yb site, Yb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Yb–O bond distances ranging from 2.46–2.66 Å. There are six inequivalent Ta sites. In the first Ta site, Ta is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ta–O bond distances ranging from 1.98–2.51 Å. In the second Ta site, Ta is bonded in an octahedral geometry to six O atoms. All Ta–O bond lengths are 2.00 Å. In the third Ta site, Ta is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ta–O bond distances ranging from 1.95–2.49 Å. In the fourth Ta site, Ta is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ta–O bond distances ranging from 1.95–2.49 Å. In the fifth Ta site, Ta is bonded in an octahedral geometry to six O atoms. All Ta–O bond lengths are 2.00 Å. In the sixth Ta site, Ta is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ta–O bond distances ranging from 1.95–2.49 Å. There are seventeen inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to three equivalent Ta atoms. In the second O site, O is bonded to one Yb and three equivalent Ta atoms to form distorted corner-sharing OYbTa3 tetrahedra. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to one Yb and two Ta atoms. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Yb and two Ta atoms. In the fifth O site, O is bonded to one Yb and three equivalent Ta atoms to form distorted corner-sharing OYbTa3 tetrahedra. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to three equivalent Ta atoms. In the seventh O site, O is bonded in a trigonal planar geometry to three equivalent Ta atoms. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to three equivalent Ta atoms. In the ninth O site, O is bonded in a bent 150 degrees geometry to two equivalent Ta atoms. In the tenth O site, O is bonded in a 4-coordinate geometry to one Yb and three equivalent Ta atoms. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to one Yb and two Ta atoms. In the twelfth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Yb and two Ta atoms. In the thirteenth O site, O is bonded in a distorted tetrahedral geometry to one Yb and three equivalent Ta atoms. In the fourteenth O site, O is bonded in a distorted bent 150 degrees geometry to three equivalent Ta atoms. In the fifteenth O site, O is bonded in a trigonal planar geometry to three equivalent Ta atoms. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to two Ta atoms. In the seventeenth O site, O is bonded in a trigonal planar geometry to three equivalent Ta atoms.