Materials Data on ZrPCN(OF)3 by Materials Project

Abstract

ZrP(OF)3CN crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two hydrogen cyanide molecules and one ZrP(OF)3 sheet oriented in the (0, 1, 0) direction. In the ZrP(OF)3 sheet, there are two inequivalent Zr3+ sites. In the first Zr3+ site, Zr3+ is bonded in an octahedral geometry to two equivalent O2- and four F1- atoms. Both Zr–O bond lengths are 2.22 Å. There are two shorter (1.99 Å) and two longer (2.01 Å) Zr–F bond lengths. In the second Zr3+ site, Zr3+ is bonded in an octahedral geometry to four O2- and two equivalent F1- atoms. There are two shorter (2.15 Å) and two longer (2.16 Å) Zr–O bond lengths. Both Zr–F bond lengths are 1.97 Å. P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.52 Å) and one longer (1.53 Å) P–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zr3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Zr3+ and one P5+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Zr3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Zr3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Zr3+ atom.