Materials Data on Zn2FeN2 by Materials Project

Abstract

FeZn2N2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a distorted trigonal planar geometry to three N3- atoms. There are a spread of Fe–N bond distances ranging from 1.82–1.89 Å. In the second Fe2+ site, Fe2+ is bonded in a distorted trigonal planar geometry to three N3- atoms. There is two shorter (1.84 Å) and one longer (1.90 Å) Fe–N bond length. There are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a distorted T-shaped geometry to three N3- atoms. There are two shorter (2.01 Å) and one longer (2.12 Å) Zn–N bond lengths. In the second Zn2+ site, Zn2+ is bonded in a distorted T-shaped geometry to three N3- atoms. There are a spread of Zn–N bond distances ranging from 2.00–2.11 Å. In the third Zn2+ site, Zn2+ is bonded to four N3- atoms to form a mixture of edge and corner-sharing ZnN4 trigonal pyramids. There are a spread of Zn–N bond distances ranging from 2.00–2.50 Å. In the fourth Zn2+ site, Zn2+ is bonded to four N3- atoms to form a mixture of edge and corner-sharing ZnN4 trigonal pyramids. There are a spread of Zn–N bond distances ranging from 2.00–2.44 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to one Fe2+ and four Zn2+ atoms to form a mixture of distorted edge and corner-sharing NZn4Fe trigonal bipyramids. In the second N3- site, N3- is bonded in a 5-coordinate geometry to one Fe2+ and four Zn2+ atoms. In the third N3- site, N3- is bonded to two Fe2+ and three Zn2+ atoms to form a mixture of edge and corner-sharing NZn3Fe2 trigonal bipyramids. In the fourth N3- site, N3- is bonded to two Fe2+ and three Zn2+ atoms to form a mixture of edge and corner-sharing NZn3Fe2 trigonal bipyramids.