Materials Data on Zr2(NiP)3 by Materials Project

Abstract

Zr2Ni3P3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Zr2+ sites. In the first Zr2+ site, Zr2+ is bonded in a 6-coordinate geometry to six P3- atoms. There are a spread of Zr–P bond distances ranging from 2.72–2.87 Å. In the second Zr2+ site, Zr2+ is bonded to six P3- atoms to form ZrP6 octahedra that share corners with nine NiP4 tetrahedra, edges with four equivalent ZrP6 octahedra, edges with four NiP4 tetrahedra, and a faceface with one NiP4 tetrahedra. There are a spread of Zr–P bond distances ranging from 2.62–2.73 Å. There are three inequivalent Ni+1.67+ sites. In the first Ni+1.67+ site, Ni+1.67+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with three equivalent ZrP6 octahedra, corners with eight NiP4 tetrahedra, edges with two equivalent ZrP6 octahedra, and edges with three NiP4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–48°. There are one shorter (2.26 Å) and three longer (2.34 Å) Ni–P bond lengths. In the second Ni+1.67+ site, Ni+1.67+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with five equivalent ZrP6 octahedra, corners with eight NiP4 tetrahedra, edges with two equivalent NiP4 tetrahedra, and a faceface with one ZrP6 octahedra. The corner-sharing octahedra tilt angles range from 47–71°. There are a spread of Ni–P bond distances ranging from 2.20–2.27 Å. In the third Ni+1.67+ site, Ni+1.67+ is bonded to four P3- atoms to form NiP4 tetrahedra that share a cornercorner with one ZrP6 octahedra, corners with twelve NiP4 tetrahedra, edges with two equivalent ZrP6 octahedra, and edges with three NiP4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Ni–P bond distances ranging from 2.26–2.33 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded to five Zr2+ and two Ni+1.67+ atoms to form distorted edge-sharing PZr5Ni2 pentagonal bipyramids. In the second P3- site, P3- is bonded in a 9-coordinate geometry to three Zr2+ and six Ni+1.67+ atoms. In the third P3- site, P3- is bonded in a 8-coordinate geometry to four Zr2+ and four Ni+1.67+ atoms.