Materials Data on BaU2V2O12 by Materials Project

BaU2V2O12 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.37 Å. There are two inequivalent U6+ sites. In the first U6+ site, 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 VO5 trigonal bipyramids, an edgeedge with one UO7 pentagonal bipyramid, and edges with two VO5 trigonal bipyramids. There are a spread of U–O bond distances ranging from 1.84–2.43 Å. In the second U6+ site, 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 VO5 trigonal bipyramids, an edgeedge with one UO7 pentagonal bipyramid, and edges with two VO5 trigonal bipyramids. There are a spread of U–O bond distances ranging from 1.82–2.40 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with two UO7 pentagonal bipyramids, edges with two UO7 pentagonal bipyramids, and an edgeedge with one VO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.66–1.94 Å. In the second V5+ site, V5+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with two UO7 pentagonal bipyramids, edges with two UO7 pentagonal bipyramids, and an edgeedge with one VO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.63–1.98 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one U6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one U6+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one U6+, and two V5+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one U6+ and two V5+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to two equivalent Ba2+ and one U6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Ba2+ and one U6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one V5+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Ba2+ and one V5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two U6+, and one V5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two U6+ and one V5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two U6+ and one V5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two U6+ and one V5+ atom.