Materials Data on Ba2U2O3 by Materials Project
Ba2U2O3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a linear geometry to two O atoms. There are one shorter (2.75 Å) and one longer (2.86 Å) Ba–O bond lengths. In the second Ba site, Ba is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Ba–O bond distances ranging from 2.80–2.97 Å. There are two inequivalent U sites. In the first U site, U is bonded in a T-shaped geometry to three O atoms. All U–O bond lengths are 2.16 Å. In the second U site, U is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There are one shorter (2.16 Å) and two longer (2.18 Å) U–O bond lengths. There are three inequivalent O sites. In the first O site, O is bonded to two Ba and two equivalent U atoms to form a mixture of distorted edge and corner-sharing OBa2U2 trigonal pyramids. In the second O site, O is bonded to two equivalent Ba and two U atoms to form a mixture of distorted edge and corner-sharing OBa2U2 tetrahedra. In the third O site, O is bonded to two Ba and two equivalent U atoms to form distorted corner-sharing OBa2U2 trigonal pyramids.