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Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Y(NO4)3O2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two oxygen molecules and two Y(NO4)3 clusters. In each Y(NO4)3 cluster, Y is bonded in a distorted hexagonal bipyramidal geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.25–2.71 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 are a spread of N–O bond distances ranging from 1.22–1.30 Å. In the second 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 1.22–1.31 Å. 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 1.21–1.31 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Y and one O atom. The O–O bond length is 1.24 Å. In the second O site, O is bonded in a distorted L-shaped geometry to one Y and one N atom. In the third O site, O is bonded in a distorted 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 N atom. In the fifth O site, O is bonded in a distorted water-like geometry to one Y and one N atom. In the sixth O site, O is bonded in a distorted L-shaped geometry to one Y and one N atom. 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 an L-shaped geometry to one Y and one N 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 a single-bond geometry to one Y atom. In the twelfth O site, O is bonded in a single-bond geometry to one O atom.