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DOE OSTI2019

Materials Data on UO4 by Materials Project

UO4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one UO4 sheet oriented in the (1, 0, 0) direction. U is bonded to six O atoms to form corner-sharing UO6 octahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of U–O bond distances ranging from 1.84–2.13 Å. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one U atom. In the second O site, O is bonded in a bent 150 degrees geometry to two equivalent U atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on UO4 by Materials Project

UO4 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two UO4 sheets oriented in the (0, 0, 1) direction. U is bonded to six O atoms to form corner-sharing UO6 octahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of U–O bond distances ranging from 1.83–2.13 Å. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one U atom. In the second O site, O is bonded in a bent 150 degrees geometry to two equivalent U atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UO4 by Materials Project

UO4 crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two UO4 sheets oriented in the (0, 1, 0) direction. U is bonded to eight O atoms to form distorted edge-sharing UO8 hexagonal bipyramids. There are two shorter (1.82 Å) and six longer (2.31 Å) U–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three equivalent U atoms. In the second O site, O is bonded in a single-bond geometry to one U atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UCO6 by Materials Project

UO4CO2 crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight carbon dioxide molecules and four UO4 clusters. In each UO4 cluster, U is bonded to five O atoms to form distorted edge-sharing UO5 trigonal bipyramids. There are a spread of U–O bond distances ranging from 1.84–2.15 Å. There are four inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two equivalent U atoms. In the second O site, O is bonded in a single-bond geometry to one U atom. In the third O site, O is bonded in a single-bond geometry to one U atom. In the fourth O site, O is bonded in a single-bond geometry to one U atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UCO6 by Materials Project

UO4CO2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of eight carbon dioxide molecules and four UO4 ribbons oriented in the (0, 1, 0) direction. In each UO4 ribbon, U is bonded to five O atoms to form distorted corner-sharing UO5 trigonal bipyramids. There are a spread of U–O bond distances ranging from 1.83–2.27 Å. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one U atom. In the second O site, O is bonded in a single-bond geometry to one U atom. In the third O site, O is bonded in a single-bond geometry to one U atom. In the fourth O site, O is bonded in a distorted linear geometry to two equivalent U atoms.

36 MATERIALS SCIENCE↗