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All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Materials Data on U3O10 by Materials Project

U3O10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent U sites. In the first U site, U is bonded in a 6-coordinate geometry to six O atoms. There are a spread of U–O bond distances ranging from 1.87–2.45 Å. In the second U site, U is bonded in a distorted octahedral geometry to six O atoms. There are a spread of U–O bond distances ranging from 1.84–2.43 Å. In the third U site, U is bonded in a 6-coordinate geometry to six O atoms. There are a spread of U–O bond distances ranging from 1.97–2.34 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two U atoms. In the second O site, O is bonded in a distorted bent 150 degrees geometry to two U atoms. In the third O site, O is bonded in a distorted bent 150 degrees geometry to two U atoms. In the fourth O site, O is bonded in a distorted trigonal planar geometry to three U atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to two U atoms. In the sixth O site, O is bonded in a water-like geometry to two U atoms. In the seventh O site, O is bonded in a single-bond geometry to one U atom. In the eighth O site, O is bonded in a single-bond geometry to one U atom. In the ninth O site, O is bonded in a single-bond geometry to one U atom. In the tenth O site, O is bonded in a bent 120 degrees geometry to two U atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on U3O10 by Materials Project

U3O10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded to six O atoms to form a mixture of edge and corner-sharing UO6 octahedra. There are a spread of U–O bond distances ranging from 1.87–2.36 Å. In the second U site, U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent UO6 octahedra, an edgeedge with one UO6 octahedra, and edges with two equivalent UO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 3–35°. There are a spread of U–O bond distances ranging from 1.82–2.52 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to two U atoms. In the second O site, O is bonded in a water-like geometry to two equivalent U atoms. In the third O site, O is bonded in a 3-coordinate geometry to three U atoms. In the fourth O site, O is bonded in a linear geometry to two U atoms. In the fifth O site, O is bonded in a single-bond geometry to one U atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U3O10 by Materials Project

U3O10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent U sites. In the first U site, U is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of U–O bond distances ranging from 1.88–2.66 Å. In the second U site, U is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of U–O bond distances ranging from 1.84–2.59 Å. In the third U site, U is bonded in a distorted octahedral geometry to six O atoms. There are a spread of U–O bond distances ranging from 1.92–2.25 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two U atoms. In the second O site, O is bonded in a distorted bent 150 degrees geometry to two U atoms. In the third O site, O is bonded in a distorted single-bond geometry to two U atoms. In the fourth O site, O is bonded in a distorted trigonal planar geometry to three U atoms. In the fifth O site, O is bonded in a single-bond geometry to one U atom. In the sixth O site, O is bonded in a 2-coordinate geometry to three U atoms. In the seventh O site, O is bonded in a distorted single-bond geometry to two equivalent U atoms. In the eighth O site, O is bonded in a bent 120 degrees geometry to two U atoms. In the ninth O site, O is bonded in a single-bond geometry to one U atom. In the tenth O site, O is bonded in a bent 120 degrees geometry to two U atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U3O10 by Materials Project

U3O10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent U sites. In the first U site, U is bonded to six O atoms to form distorted UO6 octahedra that share corners with four equivalent UO6 octahedra, corners with two equivalent UO7 pentagonal bipyramids, and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 55–66°. There are a spread of U–O bond distances ranging from 1.82–2.34 Å. In the second U site, U is bonded to six O atoms to form distorted UO6 octahedra that share corners with four equivalent UO6 octahedra, a cornercorner with one UO7 pentagonal bipyramid, and edges with two equivalent UO6 octahedra. The corner-sharing octahedra tilt angles range from 55–66°. There are a spread of U–O bond distances ranging from 1.82–2.30 Å. In the third U site, U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share corners with three UO6 octahedra, an edgeedge with one UO6 octahedra, and edges with two equivalent UO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 11–45°. There are a spread of U–O bond distances ranging from 1.80–2.40 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three 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 distorted linear geometry to two U atoms. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to three U atoms. In the fifth O site, O is bonded in a single-bond geometry to one U atom. In the sixth O site, O is bonded in a single-bond geometry to one U atom. In the seventh O site, O is bonded in a single-bond geometry to one U atom. In the eighth O site, O is bonded in a trigonal planar geometry to three U atoms. In the ninth O site, O is bonded in a single-bond geometry to one U atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to three U atoms.

36 MATERIALS SCIENCE↗