DOI: 10.17188/1729036
title: Materials Data on Y6N8O49 by Materials Project

description: Y6N6O41(NO3)2O2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two nitric acid molecules, one oxygen molecule, and one Y6N6O41 cluster. In the Y6N6O41 cluster, there are three inequivalent Y sites. In the first Y site, Y is bonded in a 7-coordinate geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.21–2.64 Å. In the second Y site, Y is bonded in a 6-coordinate geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.20–3.07 Å. In the third Y site, Y is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.27–2.96 Å. There are three inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.23 Å) and two longer (1.29 Å) N–O bond length. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.22 Å) and two longer (1.30 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 1.23–1.30 Å. There are twenty-one inequivalent O sites. In the first O site, O is bonded in an L-shaped geometry to one Y and one N atom. In the second O site, O is bonded in a single-bond geometry to one N atom. In the third O site, O is bonded in an L-shaped geometry to one Y and one N atom. In the fourth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the fifth O site, O is bonded in an L-shaped geometry to one Y and one N atom. In the sixth O site, O is bonded in a water-like geometry to one Y and one O atom. The O–O bond length is 1.30 Å. In the seventh O site, O is bonded in a single-bond geometry to one N atom. In the eighth O site, O is bonded in an L-shaped geometry to one Y and one N atom. In the ninth O site, O is bonded in a trigonal non-coplanar geometry to three Y atoms. In the tenth O site, O is bonded in a bent 120 degrees geometry to one Y and one O atom. The O–O bond length is 1.23 Å. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Y and one O atom. In the twelfth O site, O is bonded in an L-shaped geometry to one Y and one N atom. In the thirteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Y and one O atom. The O–O bond length is 1.48 Å. In the fourteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Y and one O atom. The O–O bond length is 1.99 Å. In the fifteenth O site, O is bonded in a single-bond geometry to one N atom. In the sixteenth O site, O is bonded in a 2-coordinate geometry to six Y and two equivalent O atoms. In the seventeenth O site, O is bonded in a trigonal non-coplanar geometry to three Y atoms. In the eighteenth O site, O is bonded in a single-bond geometry to one Y atom. In the nineteenth O site, O is bonded in a water-like geometry to two O atoms. In the twentieth O site, O is bonded in a single-bond geometry to one O atom. In the twenty-first O site, O is bonded in an L-shaped geometry to one Y and one N atom.