Materials Data on Ba10Re3O22 by Materials Project

Abstract

Ba10Re3O22 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Ba sites. In the first Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.10 Å. In the second Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.74–2.93 Å. In the third Ba site, Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.38 Å. In the fourth Ba site, Ba is bonded in a 6-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.52–3.17 Å. In the fifth Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.83–3.22 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded in an octahedral geometry to six O atoms. There is two shorter (1.90 Å) and four longer (1.91 Å) Re–O bond length. In the second Re site, Re is bonded in an octahedral geometry to six O atoms. There are a spread of Re–O bond distances ranging from 1.87–1.94 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to four Ba and one Re atom. In the second O site, O is bonded in a distorted single-bond geometry to four Ba and one Re atom. In the third O site, O is bonded to four Ba and one Re atom to form distorted OBa4Re trigonal bipyramids that share corners with two equivalent OBa4Re square pyramids, corners with two equivalent OBa4 tetrahedra, corners with three equivalent OBa4Re trigonal bipyramids, and edges with two equivalent OBa6 octahedra. In the fourth O site, O is bonded in a distorted single-bond geometry to five Ba and one Re atom. In the fifth O site, O is bonded to six Ba atoms to form OBa6 octahedra that share corners with two equivalent OBa6 octahedra, corners with four equivalent OBa4Re square pyramids, an edgeedge with one OBa6 octahedra, edges with two equivalent OBa4Re square pyramids, edges with four equivalent OBa4 tetrahedra, and edges with two equivalent OBa4Re trigonal bipyramids. The corner-sharing octahedral tilt angles are 9°. In the sixth O site, O is bonded to four Ba atoms to form distorted OBa4 tetrahedra that share corners with four equivalent OBa4Re square pyramids, corners with two equivalent OBa4 tetrahedra, corners with two equivalent OBa4Re trigonal bipyramids, edges with four equivalent OBa6 octahedra, and an edgeedge with one OBa4 tetrahedra. In the seventh O site, O is bonded to four Ba and one Re atom to form distorted OBa4Re square pyramids that share corners with two equivalent OBa6 octahedra, corners with two equivalent OBa4Re square pyramids, corners with two equivalent OBa4 tetrahedra, a cornercorner with one OBa4Re trigonal bipyramid, an edgeedge with one OBa6 octahedra, edges with two equivalent OBa4Re square pyramids, and a faceface with one OBa4Re square pyramid. The corner-sharing octahedra tilt angles range from 29–47°. In the eighth O site, O is bonded in a 5-coordinate geometry to four Ba and one Re atom.