Materials Data on YNiSO7 by Materials Project

Abstract

YNiSO7 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Y is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.31–2.47 Å. Ni is bonded to six O atoms to form NiO6 octahedra that share corners with two equivalent SO4 tetrahedra and edges with two equivalent NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.83–2.24 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Y and one Ni atom. In the second O site, O is bonded in a 3-coordinate geometry to two equivalent Y and one Ni atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Y and one S atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Y and one S atom. In the fifth O site, O is bonded in a 3-coordinate geometry to two equivalent Ni and one S atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Y and one S atom. In the seventh O site, O is bonded in a distorted trigonal non-coplanar geometry to one Y and two equivalent Ni atoms.