Materials Data on SrVSi2O7 by Materials Project

Abstract

SrVSi2O7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sr2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.69–2.98 Å. V4+ is bonded in a 5-coordinate geometry to five O2- atoms. There is one shorter (1.65 Å) and four longer (2.01 Å) V–O bond length. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Sr2+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one V4+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Sr2+ and one V4+ atom.