Materials Data on SrNb2NiClO7 by Materials Project

Abstract

SrNb2NiO7Cl crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form a mixture of corner and face-sharing SrO12 cuboctahedra. There are eight shorter (2.73 Å) and four longer (2.79 Å) Sr–O bond lengths. Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.82–2.29 Å. Ni3+ is bonded in a distorted linear geometry to two equivalent O2- and four equivalent Cl1- atoms. Both Ni–O bond lengths are 1.89 Å. All Ni–Cl bond lengths are 2.79 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Sr2+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to one Nb5+ and one Ni3+ atom. In the third O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Nb5+ atoms to form a mixture of distorted corner and edge-sharing OSr4Nb2 octahedra. The corner-sharing octahedral tilt angles are 0°. Cl1- is bonded in a square co-planar geometry to four equivalent Ni3+ atoms.