Materials Data on SrNb2CuO7 by Materials Project

Abstract

SrNb2CuO7 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent NbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.70–2.81 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with five equivalent NbO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are a spread of Nb–O bond distances ranging from 1.93–2.13 Å. Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.06 Å) and two longer (2.65 Å) Cu–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Nb5+ and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent Nb5+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Nb5+ atoms.