Materials Data on BaVSi2O7 by Materials Project

Abstract

BaVSi2O7 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.21 Å. V4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.64–2.03 Å. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one V4+, and one Si4+ atom. 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 single-bond geometry to one Ba2+ and one V4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ba2+ and two equivalent Si4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one V4+, and one Si4+ atom.