Materials Data on Yb6N8O33 by Materials Project

Abstract

Yb6N8O33 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Yb sites. In the first Yb site, Yb is bonded in a distorted hexagonal pyramidal geometry to seven O atoms. There are a spread of Yb–O bond distances ranging from 2.30–2.49 Å. In the second Yb site, Yb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Yb–O bond distances ranging from 2.32–2.47 Å. In the third Yb site, Yb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Yb–O bond distances ranging from 2.30–2.56 Å. There are four inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.24–1.27 Å. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.26 Å) and one longer (1.27 Å) N–O bond length. In the third N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.26–1.28 Å. In the fourth N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.23 Å) and two longer (1.28 Å) N–O bond length. There are seventeen inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two Yb and one O atom. The O–O bond length is 1.33 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Yb and one N atom. In the third O site, O is bonded in a single-bond geometry to one N atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Yb and one N atom. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to three Yb atoms. In the sixth O site, O is bonded to three Yb and one O atom to form distorted corner-sharing OYb3O trigonal pyramids. The O–O bond length is 1.79 Å. In the seventh O site, O is bonded in an L-shaped geometry to one Yb and one N atom. In the eighth O site, O is bonded in a distorted L-shaped geometry to one Yb and one N atom. In the ninth O site, O is bonded in a 3-coordinate geometry to two Yb and one O atom. In the tenth O site, O is bonded in a single-bond geometry to one N atom. In the eleventh O site, O is bonded in an L-shaped geometry to one Yb and one N atom. In the twelfth O site, O is bonded in a 4-coordinate geometry to two equivalent Yb and two equivalent O atoms. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Yb and one N atom. In the fourteenth O site, O is bonded in an L-shaped geometry to one Yb and one N atom. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to one Yb and one N atom. In the sixteenth O site, O is bonded in a distorted L-shaped geometry to one Yb and one N atom. In the seventeenth O site, O is bonded in an L-shaped geometry to one Yb and one N atom.