Materials Data on Sr10Nb5N5O14 by Materials Project

Abstract

Sr10Nb5N5O14 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to two equivalent N3- and seven O2- atoms. Both Sr–N bond lengths are 2.82 Å. There are a spread of Sr–O bond distances ranging from 2.46–2.98 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to two N3- and six O2- atoms. There are one shorter (2.67 Å) and one longer (2.68 Å) Sr–N bond lengths. There are a spread of Sr–O bond distances ranging from 2.46–2.88 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to two N3- and seven O2- atoms. There are one shorter (2.73 Å) and one longer (2.82 Å) Sr–N bond lengths. There are a spread of Sr–O bond distances ranging from 2.48–2.98 Å. There are three inequivalent Nb+4.60+ sites. In the first Nb+4.60+ site, Nb+4.60+ is bonded to two N3- and three O2- atoms to form corner-sharing NbN2O3 square pyramids. The corner-sharing octahedra tilt angles range from 3–7°. There are one shorter (2.02 Å) and one longer (2.04 Å) Nb–N bond lengths. There are one shorter (1.98 Å) and two longer (2.06 Å) Nb–O bond lengths. In the second Nb+4.60+ site, Nb+4.60+ is bonded to two N3- and four O2- atoms to form NbN2O4 octahedra that share corners with two NbN2O4 octahedra and corners with two equivalent NbN2O3 square pyramids. The corner-sharing octahedra tilt angles range from 0–4°. There are one shorter (2.04 Å) and one longer (2.09 Å) Nb–N bond lengths. There are a spread of Nb–O bond distances ranging from 2.02–2.07 Å. In the third Nb+4.60+ site, Nb+4.60+ is bonded to two equivalent N3- and four O2- atoms to form NbN2O4 octahedra that share corners with two equivalent NbN2O4 octahedra and corners with two equivalent NbN2O3 square pyramids. The corner-sharing octahedral tilt angles are 4°. Both Nb–N bond lengths are 2.07 Å. There are two shorter (2.02 Å) and two longer (2.08 Å) Nb–O bond lengths. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 6-coordinate geometry to four Sr2+ and two Nb+4.60+ atoms. In the second N3- site, N3- is bonded in a 6-coordinate geometry to four Sr2+ and two Nb+4.60+ atoms. In the third N3- site, N3- is bonded to four equivalent Sr2+ and two equivalent Nb+4.60+ atoms to form distorted NSr4Nb2 octahedra that share faces with two equivalent OSr4Nb2 octahedra. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Sr2+ and one Nb+4.60+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Sr2+ and one Nb+4.60+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Sr2+ and one Nb+4.60+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Nb+4.60+ atoms. In the fifth O2- site, O2- is bonded to four Sr2+ and two Nb+4.60+ atoms to form distorted OSr4Nb2 octahedra that share an edgeedge with one OSr4Nb2 octahedra and a faceface with one NSr4Nb2 octahedra.