Materials Data on VZn2HO5 by Materials Project

Abstract

VZn2HO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four equivalent ZnO6 octahedra and a cornercorner with one ZnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 45–61°. There are a spread of V–O bond distances ranging from 1.72–1.76 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four equivalent ZnO6 octahedra and corners with three equivalent ZnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 55–60°. There are a spread of V–O bond distances ranging from 1.69–1.83 Å. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with four VO4 tetrahedra and edges with two equivalent ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 1.96–2.16 Å. In the second Zn2+ site, Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.02–2.49 Å. In the third Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with four VO4 tetrahedra, edges with two equivalent ZnO6 octahedra, and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 2.00–2.30 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to one V5+ and three Zn2+ atoms to form distorted edge-sharing OVZn3 tetrahedra. In the second O2- site, O2- is bonded to three Zn2+ and one H1+ atom to form distorted edge-sharing OZn3H tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one V5+, one Zn2+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Zn2+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two equivalent Zn2+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two Zn2+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Zn2+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one V5+ and three Zn2+ atoms.