Materials Data on ZnAs2C4(NF9)2 by Materials Project

Abstract

ZnC2As2(NF6)2(CF3)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four fluoroform molecules and one ZnC2As2(NF6)2 sheet oriented in the (0, 0, 1) direction. In the ZnC2As2(NF6)2 sheet, Zn2+ is bonded to two equivalent N3- and four F1- atoms to form ZnN2F4 octahedra that share corners with four equivalent AsF6 octahedra. The corner-sharing octahedral tilt angles are 34°. Both Zn–N bond lengths are 2.01 Å. There are two shorter (2.15 Å) and two longer (2.16 Å) Zn–F bond lengths. C4+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.15 Å. As3+ is bonded to six F1- atoms to form AsF6 octahedra that share corners with two equivalent ZnN2F4 octahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of As–F bond distances ranging from 1.75–1.83 Å. N3- is bonded in a distorted linear geometry to one Zn2+ and one C4+ atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As3+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As3+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to one Zn2+ and one As3+ atom. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to one Zn2+ and one As3+ atom.