Materials Data on SrNb2O4 by Materials Project

Abstract

SrNb2O4 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.41–2.59 Å. There are two inequivalent Nb3+ sites. In the first Nb3+ site, Nb3+ is bonded to six O2- atoms to form distorted edge-sharing NbO6 pentagonal pyramids. There are a spread of Nb–O bond distances ranging from 2.14–2.19 Å. In the second Nb3+ site, Nb3+ is bonded to six O2- atoms to form distorted edge-sharing NbO6 pentagonal pyramids. There are a spread of Nb–O bond distances ranging from 2.13–2.18 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Sr2+ and three Nb3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Sr2+ and three Nb3+ atoms. In the third O2- site, O2- is bonded to two equivalent Sr2+ and three Nb3+ atoms to form a mixture of face, edge, and corner-sharing OSr2Nb3 trigonal bipyramids.