Materials Data on UAl4B3O14 by Materials Project

Abstract

UAl4B3O14 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. U is bonded in a 2-coordinate geometry to six O atoms. There are a spread of U–O bond distances ranging from 1.80–2.47 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded to five O atoms to form distorted AlO5 tetrahedra that share corners with two equivalent AlO6 octahedra, edges with two equivalent AlO6 octahedra, and an edgeedge with one AlO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 50°. There are a spread of Al–O bond distances ranging from 1.73–2.36 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent AlO5 trigonal bipyramids, edges with two equivalent AlO6 octahedra, and edges with two equivalent AlO5 tetrahedra. There are a spread of Al–O bond distances ranging from 1.89–1.95 Å. In the third Al site, Al is bonded to five O atoms to form AlO5 trigonal bipyramids that share corners with two equivalent AlO6 octahedra and an edgeedge with one AlO5 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Al–O bond distances ranging from 1.80–1.98 Å. In the fourth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent AlO5 tetrahedra and edges with two equivalent AlO6 octahedra. There is two shorter (1.84 Å) and four longer (1.94 Å) Al–O bond length. There are three inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. All B–O bond lengths are 1.37 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.36 Å) and two longer (1.40 Å) B–O bond length. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. All B–O bond lengths are 1.38 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two Al atoms. In the second O site, O is bonded in a trigonal planar geometry to two Al and one B 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 linear geometry to one Al and one B atom. In the fifth O site, O is bonded to four Al atoms to form distorted corner-sharing OAl4 trigonal pyramids. 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 distorted trigonal planar geometry to two equivalent Al and one B atom. In the eighth O site, O is bonded in a 2-coordinate geometry to one U, one Al, and one B atom. In the ninth O site, O is bonded in a distorted T-shaped geometry to two equivalent Al and one B atom. In the tenth O site, O is bonded in a trigonal planar geometry to three Al atoms. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to one U, one Al, and one B atom.