Materials Data on Ba2V3HO9 by Materials Project
Ba2V3HO9 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.22 Å. In the second 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 2.75–3.13 Å. There are three inequivalent V+4.33+ sites. In the first V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO4 tetrahedra and edges with two equivalent VO6 octahedra. There are four shorter (2.03 Å) and two longer (2.12 Å) V–O bond lengths. In the second V+4.33+ site, V+4.33+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of V–O bond distances ranging from 1.70–1.79 Å. In the third V+4.33+ site, V+4.33+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of V–O bond distances ranging from 1.71–1.84 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two V+4.33+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V+4.33+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three V+4.33+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one V+4.33+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two equivalent V+4.33+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one V+4.33+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one V+4.33+ atom.