Materials Data on SrNb3NO7 by Materials Project

Abstract

SrNb3NO7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–2.76 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to two equivalent N3- and four O2- atoms. There are one shorter (2.68 Å) and one longer (2.69 Å) Sr–N bond lengths. There are a spread of Sr–O bond distances ranging from 2.63–2.65 Å. There are six inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.83–2.41 Å. In the second Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.81–2.41 Å. In the third Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.83–2.43 Å. In the fourth Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to one N3- and five O2- atoms. The Nb–N bond length is 1.96 Å. There are a spread of Nb–O bond distances ranging from 1.85–2.43 Å. In the fifth Nb5+ site, Nb5+ is bonded to one N3- and five O2- atoms to form distorted corner-sharing NbNO5 octahedra. The corner-sharing octahedral tilt angles are 31°. The Nb–N bond length is 2.04 Å. There are a spread of Nb–O bond distances ranging from 1.85–2.40 Å. In the sixth Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to three N3- and three O2- atoms. There are one shorter (2.02 Å) and two longer (2.04 Å) Nb–N bond lengths. There are a spread of Nb–O bond distances ranging from 1.85–2.59 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent Sr2+ and two Nb5+ atoms to form distorted corner-sharing NSr2Nb2 tetrahedra. In the second N3- site, N3- is bonded in a distorted trigonal planar geometry to three Nb5+ atoms. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Nb5+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Nb5+ atoms. In the fifth O2- site, O2- is bonded to two equivalent Sr2+ and two Nb5+ atoms to form distorted corner-sharing OSr2Nb2 tetrahedra. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two Nb5+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three Nb5+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+ and one Nb5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+ and one Nb5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to three Nb5+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to four Nb5+ atoms. In the thirteenth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+ and one Nb5+ atom.