Materials Data on Rb2SbN2(O2F)3 by Materials Project

Abstract

Rb2SbN2(O2F)3 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 11-coordinate geometry to six O2- and five F1- atoms. There are a spread of Rb–O bond distances ranging from 3.07–3.47 Å. There are a spread of Rb–F bond distances ranging from 3.00–3.50 Å. In the second Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to six O2- and four F1- atoms. There are a spread of Rb–O bond distances ranging from 2.93–3.55 Å. There are a spread of Rb–F bond distances ranging from 2.84–3.11 Å. In the third Rb1+ site, Rb1+ is bonded in a 11-coordinate geometry to eight O2- and three F1- atoms. There are a spread of Rb–O bond distances ranging from 3.00–3.45 Å. There are a spread of Rb–F bond distances ranging from 3.00–3.07 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to six O2- and four F1- atoms. There are a spread of Rb–O bond distances ranging from 2.95–3.35 Å. There are a spread of Rb–F bond distances ranging from 2.88–3.47 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to three F1- atoms. There are a spread of Sb–F bond distances ranging from 1.97–2.00 Å. In the second Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three F1- atoms. There are a spread of Sb–F bond distances ranging from 1.97–1.99 Å. There are four inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.27 Å) and one longer (1.28 Å) N–O bond length. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.25–1.29 Å. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.25–1.28 Å. In the fourth N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. All N–O bond lengths are 1.27 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one N5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to two equivalent Rb1+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to two Rb1+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one N5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one N5+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to two equivalent Rb1+ and one N5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one N5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one N5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one N5+ atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to three Rb1+ and one Sb3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to three Rb1+ and one Sb3+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to three Rb1+ and one Sb3+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Rb1+ and one Sb3+ atom. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Rb1+ and one Sb3+ atom. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to three Rb1+ and one Sb3+ atom.