Materials Data on ZrH3NF4 by Materials Project

Abstract

ZrNH3F4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one ZrNH3F4 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to one N3- and seven F1- atoms. The Zr–N bond length is 2.37 Å. There are a spread of Zr–F bond distances ranging from 2.00–2.23 Å. In the second Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to one N3- and seven F1- atoms. The Zr–N bond length is 2.36 Å. There are a spread of Zr–F bond distances ranging from 2.01–2.22 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal non-coplanar geometry to one Zr4+ and three H1+ atoms. All N–H bond lengths are 1.02 Å. In the second N3- site, N3- is bonded in a trigonal non-coplanar geometry to one Zr4+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the second F1- site, F1- is bonded in a bent 120 degrees geometry to two equivalent Zr4+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one Zr4+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Zr4+ atom. In the fifth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Zr4+ atoms. In the sixth F1- site, F1- is bonded in a bent 120 degrees geometry to two equivalent Zr4+ atoms. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the eighth F1- site, F1- is bonded in a linear geometry to two Zr4+ atoms.