Materials Data on RbTeNO3F4 by Materials Project

Abstract

RbNTeO3F4 crystallizes in the triclinic P1 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 three O2- and eight F1- atoms. There are a spread of Rb–O bond distances ranging from 3.03–3.54 Å. There are a spread of Rb–F bond distances ranging from 2.98–3.42 Å. In the second Rb1+ site, Rb1+ is bonded in a 11-coordinate geometry to three O2- and eight F1- atoms. There are a spread of Rb–O bond distances ranging from 3.07–3.41 Å. There are a spread of Rb–F bond distances ranging from 2.97–3.45 Å. In the third Rb1+ site, Rb1+ is bonded in a 11-coordinate geometry to three O2- and eight F1- atoms. There are a spread of Rb–O bond distances ranging from 3.09–3.35 Å. There are a spread of Rb–F bond distances ranging from 2.95–3.22 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 11-coordinate geometry to three O2- and eight F1- atoms. There are a spread of Rb–O bond distances ranging from 2.95–3.38 Å. There are a spread of Rb–F bond distances ranging from 2.90–3.23 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 are a spread of N–O bond distances ranging from 1.24–1.32 Å. 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 1.24–1.32 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 1.24–1.30 Å. In the fourth 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 1.24–1.32 Å. There are four inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Te–F bond distances ranging from 1.91–2.02 Å. In the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Te–F bond distances ranging from 1.92–2.02 Å. In the third Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Te–F bond distances ranging from 1.92–2.02 Å. In the fourth Te4+ site, Te4+ is bonded in a 5-coordinate geometry to one O2- and four F1- atoms. The Te–O bond length is 2.39 Å. There are a spread of Te–F bond distances ranging from 1.92–2.02 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to 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 one Rb1+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a distorted 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 one Rb1+ and one N5+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two 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 one Rb1+, one N5+, and one Te4+ atom. There are sixteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two Rb1+ and one Te4+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two Rb1+ and one Te4+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to two Rb1+ and one Te4+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to three Rb1+ and one Te4+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Rb1+ and one Te4+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to two Rb1+ and one Te4+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to two Rb1+ and one Te4+ atom. In the eighth F1- site, F1- is bonded in a distorted single-bond geometry to one Rb1+ and one Te4+ atom. In the ninth F1- site, F1- is bonded in a distorted single-bond geometry to two Rb1+ and one Te4+ atom. In the tenth F1- site, F1- is bonded in a distorted single-bond geometry to three Rb1+ and one Te4+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to two Rb1+ and one Te4+ atom. In the twelfth F1- site, F1- is bonded in a 1-coordinate geometry to two Rb1+ and one Te4+ atom. In the thirteenth F1- site, F1- is bonded in a distorted single-bond geometry to two Rb1+ and one Te4+ atom. In the fourteenth F1- site, F1- is bonded in a 1-coordinate geometry to two Rb1+ and one Te4+ atom. In the fifteenth F1- site, F1- is bonded in a 1-coordinate geometry to two Rb1+ and one Te4+ atom. In the sixteenth F1- site, F1- is bonded in a distorted single-bond geometry to two Rb1+ and one Te4+ atom.