Materials Data on SrNb2O6 by Materials Project
SrNb2O6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.70 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 21–44°. There are a spread of Nb–O bond distances ranging from 1.89–2.21 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 21–41°. There are a spread of Nb–O bond distances ranging from 1.88–2.21 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Nb5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Nb5+ atoms.