Materials Data on BaUTiO6 by Materials Project
BaUTiO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 4-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.24 Å. U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent UO7 pentagonal bipyramids, corners with two equivalent TiO5 trigonal bipyramids, an edgeedge with one UO7 pentagonal bipyramid, and edges with two equivalent TiO5 trigonal bipyramids. There are a spread of U–O bond distances ranging from 1.88–2.43 Å. Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with two equivalent UO7 pentagonal bipyramids, edges with two equivalent UO7 pentagonal bipyramids, and an edgeedge with one TiO5 trigonal bipyramid. There are a spread of Ti–O bond distances ranging from 1.73–2.00 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one U6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one U6+, and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to two equivalent Ba2+ and one U6+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two equivalent U6+, and one Ti4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, two equivalent U6+, and one Ti4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Ti4+ atom.