DOI: 10.17188/1710426
title: Materials Data on ZrH9N3F7 by Materials Project

description: Zr2N4H12F13N2H6F crystallizes in the monoclinic P2_1 space group. The structure is one-dimensional and consists of two azane;hydrofluoride molecules and two Zr2N4H12F13 ribbons oriented in the (1, 0, 0) direction. In each Zr2N4H12F13 ribbon, there are two inequivalent Zr3+ sites. In the first Zr3+ site, Zr3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.05–2.21 Å. In the second Zr3+ site, Zr3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.05–2.23 Å. There are four inequivalent N+1.67- sites. In the first N+1.67- site, N+1.67- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. There is two shorter (1.05 Å) and one longer (1.06 Å) N–H bond length. In the second N+1.67- site, N+1.67- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. There is two shorter (1.04 Å) and one longer (1.06 Å) N–H bond length. In the third N+1.67- site, N+1.67- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. There are a spread of N–H bond distances ranging from 1.05–1.07 Å. In the fourth N+1.67- site, N+1.67- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. There are a spread of N–H bond distances ranging from 1.04–1.06 Å. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- and one F1- atom. The H–F bond length is 1.64 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to one N+1.67- and one F1- atom. The H–F bond length is 1.60 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the eighth H1+ site, H1+ is bonded in a distorted single-bond geometry to one N+1.67- and one F1- atom. The H–F bond length is 1.61 Å. In the ninth H1+ site, H1+ is bonded in a distorted single-bond geometry to one N+1.67- and one F1- atom. The H–F bond length is 1.57 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- and one F1- atom. The H–F bond length is 1.62 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. There are thirteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a water-like geometry to two Zr3+ atoms. In the second F1- site, F1- is bonded in a water-like geometry to two Zr3+ atoms. In the third F1- site, F1- is bonded in a water-like geometry to two Zr3+ atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Zr3+ atom. In the fifth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Zr3+ and one H1+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Zr3+ atom. In the seventh F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Zr3+ and one H1+ atom. In the eighth F1- site, F1- is bonded in a distorted water-like geometry to one Zr3+ and one H1+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Zr3+ atom. In the tenth F1- site, F1- is bonded in a distorted single-bond geometry to one Zr3+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Zr3+ atom. In the twelfth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Zr3+ and one H1+ atom. In the thirteenth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Zr3+ and one H1+ atom.