Materials Data on Yb6H40N8O49 by Materials Project

Abstract

Yb6H32(N2O13)3(NO3)2(H2O)4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two nitric acid molecules, four water molecules, and one Yb6H32(N2O13)3 cluster. In the Yb6H32(N2O13)3 cluster, there are three inequivalent Yb sites. In the first Yb site, Yb is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Yb–O bond distances ranging from 2.33–2.79 Å. In the second Yb site, Yb is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Yb–O bond distances ranging from 2.32–2.67 Å. In the third Yb site, Yb is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Yb–O bond distances ranging from 2.34–2.61 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 two shorter (1.26 Å) and one longer (1.27 Å) N–O bond length. 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 (1.28 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 1.25–1.28 Å. There are sixteen inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the ninth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the tenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the eleventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the twelfth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the thirteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fourteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the fifteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the sixteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are twenty inequivalent O sites. In the first O site, O is bonded in an octahedral geometry to six Yb atoms. In the second O site, O is bonded in a distorted single-bond geometry to three Yb and one H atom. In the third O site, O is bonded in a distorted single-bond geometry to three Yb and one H atom. In the fourth O site, O is bonded in a distorted single-bond geometry to three Yb and one H atom. In the fifth O site, O is bonded in a distorted single-bond geometry to three Yb and one H atom. In the sixth O site, O is bonded in a water-like geometry to one Yb and two H atoms. In the seventh O site, O is bonded in a distorted water-like geometry to one Yb and two H atoms. In the eighth O site, O is bonded in a water-like geometry to one Yb and two H atoms. In the ninth O site, O is bonded in a water-like geometry to one Yb and two H atoms. In the tenth O site, O is bonded in a water-like geometry to one Yb and two H atoms. In the eleventh O site, O is bonded in a distorted water-like geometry to one Yb and two H atoms. In the twelfth O site, O is bonded in a distorted water-like geometry to one Yb and one N atom. In the thirteenth O site, O is bonded in a single-bond geometry to one Yb and one N atom. In the fourteenth O site, O is bonded in a single-bond geometry to one N atom. In the fifteenth O site, O is bonded in a distorted water-like geometry to one Yb and one N atom. In the sixteenth O site, O is bonded in a distorted single-bond geometry to one Yb and one N atom. In the seventeenth O site, O is bonded in a single-bond geometry to one N atom. In the eighteenth O site, O is bonded in a distorted single-bond geometry to one Yb and one N atom. In the nineteenth O site, O is bonded in a distorted L-shaped geometry to one Yb and one N atom. In the twentieth O site, O is bonded in a single-bond geometry to one N atom.