Materials Data on Ba12V4O19 by Materials Project

Ba12V4O19 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.87–3.10 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.98–3.22 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.03 Å. In the fourth Ba2+ site, Ba2+ is bonded to seven O2- atoms to form distorted BaO7 pentagonal bipyramids that share a cornercorner with one BaO7 pentagonal bipyramid, corners with two equivalent VO4 tetrahedra, edges with two equivalent BaO7 pentagonal bipyramids, and edges with two equivalent VO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.59–3.00 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.07 Å. In the sixth Ba2+ site, Ba2+ is bonded to seven O2- atoms to form distorted BaO7 pentagonal bipyramids that share a cornercorner with one BaO7 pentagonal bipyramid, corners with two equivalent VO4 tetrahedra, edges with two equivalent BaO7 pentagonal bipyramids, and edges with two equivalent VO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.63–2.95 Å. V+3.50+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two BaO7 pentagonal bipyramids and edges with two BaO7 pentagonal bipyramids. There is three shorter (1.85 Å) and one longer (1.86 Å) V–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one V+3.50+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one V+3.50+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Ba2+ and one V+3.50+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one V+3.50+ atom. In the fifth O2- site, O2- is bonded to six Ba2+ atoms to form corner-sharing OBa6 octahedra. The corner-sharing octahedra tilt angles range from 0–33°. In the sixth O2- site, O2- is bonded to six Ba2+ atoms to form corner-sharing OBa6 octahedra. The corner-sharing octahedra tilt angles range from 0–33°. In the seventh O2- site, O2- is bonded to six Ba2+ atoms to form corner-sharing OBa6 octahedra. The corner-sharing octahedral tilt angles are 33°.