Materials Data on MgUB2O7 by Materials Project

Abstract

MgUB2O7 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.04–2.17 Å. U6+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.84–2.61 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.43 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.41 Å) B–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one U6+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one U6+, and one B3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one U6+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Mg2+ and one U6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U6+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one U6+, and one B3+ atom.