Materials Data on SrV12O30 by Materials Project

Abstract

SrV12O30 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.38–2.77 Å. There are eight inequivalent V+4.83+ sites. In the first V+4.83+ site, V+4.83+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.63–1.97 Å. In the second V+4.83+ site, V+4.83+ is bonded to six O2- atoms to form distorted edge-sharing VO6 octahedra. There are a spread of V–O bond distances ranging from 1.66–2.25 Å. In the third V+4.83+ site, V+4.83+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of V–O bond distances ranging from 1.71–2.19 Å. In the fourth V+4.83+ site, V+4.83+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.70–2.22 Å. In the fifth V+4.83+ site, V+4.83+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.62–1.99 Å. In the sixth V+4.83+ site, V+4.83+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.63–2.24 Å. In the seventh V+4.83+ site, V+4.83+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of V–O bond distances ranging from 1.71–2.17 Å. In the eighth V+4.83+ site, V+4.83+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.73–2.21 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+ and one V+4.83+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V+4.83+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+ and one V+4.83+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to two V+4.83+ atoms. In the fifth O2- site, O2- is bonded to four V+4.83+ atoms to form a mixture of distorted edge and corner-sharing OV4 trigonal pyramids. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+4.83+ atoms. In the seventh O2- site, O2- is bonded in a water-like geometry to two V+4.83+ atoms. In the eighth O2- site, O2- is bonded to four V+4.83+ atoms to form a mixture of distorted edge and corner-sharing OV4 trigonal pyramids. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three V+4.83+ atoms. In the tenth O2- site, O2- is bonded in a single-bond geometry to one Sr2+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+ and one V+4.83+ atom. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.83+ atoms. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one V+4.83+ atom. In the fourteenth O2- site, O2- is bonded in a linear geometry to two V+4.83+ atoms. In the fifteenth O2- site, O2- is bonded to four V+4.83+ atoms to form a mixture of distorted edge and corner-sharing OV4 trigonal pyramids. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+4.83+ atoms. In the seventeenth O2- site, O2- is bonded in a water-like geometry to two V+4.83+ atoms. In the eighteenth O2- site, O2- is bonded to four V+4.83+ atoms to form a mixture of distorted edge and corner-sharing OV4 trigonal pyramids. In the nineteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V+4.83+ atoms. In the twentieth O2- site, O2- is bonded in a distorted L-shaped geometry to one Sr2+ and one O2- atom. The O–O bond length is 1.28 Å.