Materials Data on Sr2V3O9 by Materials Project
Sr2V3O9 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first 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 2.56–2.84 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–2.85 Å. There are three inequivalent V+4.67+ sites. In the first V+4.67+ site, V+4.67+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–58°. There is two shorter (1.70 Å) and two longer (1.79 Å) V–O bond length. In the second V+4.67+ site, V+4.67+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–46°. There is two shorter (1.73 Å) and two longer (1.76 Å) V–O bond length. In the third V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra and corners with four VO4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of V–O bond distances ranging from 1.71–2.17 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+ and two equivalent V+4.67+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+ and two V+4.67+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two V+4.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+ and one V+4.67+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+ and one V+4.67+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one V+4.67+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one V+4.67+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and two V+4.67+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and two V+4.67+ atoms.