Materials Data on Sr2V3HO9 by Materials Project
Sr2V3HO9 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.20 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–2.97 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 a spread of V–O bond distances ranging from 2.01–2.09 Å. 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 59°. There is two shorter (1.70 Å) and two longer (1.79 Å) V–O bond length. 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 1.71–1.82 Å. H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.67 Å) H–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+ and two V+4.33+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one V+4.33+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and three V+4.33+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+ and one V+4.33+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+, two equivalent V+4.33+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+ and one V+4.33+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one V+4.33+, and one H1+ atom.