Materials Data on NdZrNO2 by Materials Project

Abstract

NdZrNO2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Nd3+ is bonded in a 7-coordinate geometry to three equivalent N3- and four O2- atoms. There are a spread of Nd–N bond distances ranging from 2.40–2.92 Å. There are a spread of Nd–O bond distances ranging from 2.40–2.58 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to two equivalent N3- and four O2- atoms to form corner-sharing ZrN2O4 octahedra. The corner-sharing octahedra tilt angles range from 33–38°. Both Zr–N bond lengths are 2.16 Å. There are two shorter (2.17 Å) and two longer (2.19 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded to two equivalent N3- and four O2- atoms to form corner-sharing ZrN2O4 octahedra. The corner-sharing octahedra tilt angles range from 33–38°. Both Zr–N bond lengths are 2.17 Å. There are two shorter (2.16 Å) and two longer (2.18 Å) Zr–O bond lengths. N3- is bonded in a 5-coordinate geometry to three equivalent Nd3+ and two Zr4+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+ and two Zr4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+ and two Zr4+ atoms.