Materials Data on Zn(NiO2)2 by Materials Project

Abstract

Zn(NiO2)2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with five ZnO6 pentagonal pyramids, edges with six NiO6 octahedra, an edgeedge with one ZnO6 pentagonal pyramid, and a faceface with one ZnO6 pentagonal pyramid. There are a spread of Ni–O bond distances ranging from 1.94–2.09 Å. In the second Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with five ZnO6 pentagonal pyramids, edges with six NiO6 octahedra, an edgeedge with one ZnO6 pentagonal pyramid, and a faceface with one ZnO6 pentagonal pyramid. There are a spread of Ni–O bond distances ranging from 1.93–2.07 Å. In the third Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with five ZnO6 pentagonal pyramids, edges with six NiO6 octahedra, an edgeedge with one ZnO6 pentagonal pyramid, and a faceface with one ZnO6 pentagonal pyramid. There are a spread of Ni–O bond distances ranging from 1.94–2.08 Å. In the fourth Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with five ZnO6 pentagonal pyramids, edges with six NiO6 octahedra, an edgeedge with one ZnO6 pentagonal pyramid, and a faceface with one ZnO6 pentagonal pyramid. There are a spread of Ni–O bond distances ranging from 1.95–2.08 Å. In the fifth Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four ZnO6 pentagonal pyramids, edges with six NiO6 octahedra, and edges with two ZnO6 pentagonal pyramids. There are a spread of Ni–O bond distances ranging from 1.88–2.02 Å. In the sixth Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four ZnO6 pentagonal pyramids, edges with six NiO6 octahedra, and edges with two ZnO6 pentagonal pyramids. There are a spread of Ni–O bond distances ranging from 1.88–2.03 Å. There are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form distorted ZnO6 pentagonal pyramids that share corners with six NiO6 octahedra, edges with six NiO6 octahedra, and edges with two equivalent ZnO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 1–19°. There are a spread of Zn–O bond distances ranging from 2.09–2.16 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form distorted ZnO6 pentagonal pyramids that share corners with six NiO6 octahedra, edges with six NiO6 octahedra, and edges with two equivalent ZnO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 1–19°. There are a spread of Zn–O bond distances ranging from 2.10–2.15 Å. In the third Zn2+ site, Zn2+ is bonded to six O2- atoms to form distorted ZnO6 pentagonal pyramids that share corners with twelve NiO6 octahedra, edges with two equivalent ZnO6 pentagonal pyramids, and faces with two NiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of Zn–O bond distances ranging from 2.10–2.18 Å. In the fourth Zn2+ site, Zn2+ is bonded to six O2- atoms to form distorted ZnO6 pentagonal pyramids that share corners with twelve NiO6 octahedra, edges with two equivalent ZnO6 pentagonal pyramids, and faces with two NiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of Zn–O bond distances ranging from 2.11–2.18 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to three Ni3+ and one Zn2+ atom. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to three Ni3+ and one Zn2+ atom. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to three Ni3+ and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ni3+ and one Zn2+ atom. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Ni3+ and one Zn2+ atom. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Ni3+ and one Zn2+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Ni3+ and one Zn2+ atom. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Ni3+ and one Zn2+ atom. In the ninth O2- site, O2- is bonded to three Ni3+ and two Zn2+ atoms to form a mixture of edge and corner-sharing OZn2Ni3 trigonal bipyramids. In the tenth O2- site, O2- is bonded to three Ni3+ and two Zn2+ atoms to form a mixture of edge and corner-sharing OZn2Ni3 trigonal bipyramids. In the eleventh O2- site, O2- is bonded to three Ni3+ and two Zn2+ atoms to form a mixture of edge and corner-sharing OZn2Ni3 trigonal bipyramids. In the twelfth O2- site, O2- is bonded to three Ni3+ and two Zn2+ atoms to form a mixture of edge and corner-sharing OZn2Ni3 trigonal bipyramids.