Materials Data on BaV2(PO5)2 by Materials Project

Abstract

BaV2(PO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.34 Å. There are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with four PO4 tetrahedra and a cornercorner with one VO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.66–2.28 Å. In the second V4+ site, V4+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share a cornercorner with one VO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of V–O bond distances ranging from 1.65–2.02 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO6 octahedra and corners with two equivalent VO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 44–47°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO6 octahedra and corners with two equivalent VO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 30–46°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one V4+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one V4+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one V4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two V4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one V4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one V4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one V4+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one V4+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one V4+, and one P5+ atom.