Materials Data on Ni9Te5(PbO5)6 by Materials Project

Abstract

Pb6Ni9(TeO6)5 is Marcasite-derived structured and crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. there are four inequivalent Ni+3.11+ sites. In the first Ni+3.11+ site, Ni+3.11+ is bonded to six O2- atoms to form distorted NiO6 pentagonal pyramids that share corners with three equivalent NiO6 octahedra, corners with three equivalent TeO6 octahedra, and a faceface with one TeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–58°. There are three shorter (2.03 Å) and three longer (2.20 Å) Ni–O bond lengths. In the second Ni+3.11+ site, Ni+3.11+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent TeO6 octahedra, edges with two equivalent TeO6 octahedra, and edges with three NiO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Ni–O bond distances ranging from 2.07–2.12 Å. In the third Ni+3.11+ site, Ni+3.11+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with two equivalent NiO6 pentagonal pyramids, edges with two equivalent NiO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ni–O bond distances ranging from 2.06–2.10 Å. In the fourth Ni+3.11+ site, Ni+3.11+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share edges with three equivalent NiO6 octahedra and edges with three equivalent TeO6 octahedra. All Ni–O bond lengths are 2.11 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.46 Å) and four longer (2.73 Å) Pb–O bond lengths. In the second Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.43 Å) and two longer (2.46 Å) Pb–O bond lengths. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six NiO6 octahedra and a faceface with one NiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 50–52°. There is three shorter (1.93 Å) and three longer (2.03 Å) Te–O bond length. In the second Te4+ site, Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent NiO6 pentagonal pyramids and edges with five NiO6 octahedra. There is four shorter (1.96 Å) and two longer (1.98 Å) Te–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Ni+3.11+, one Pb2+, and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ni+3.11+, one Pb2+, and one Te4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Ni+3.11+, one Pb2+, and one Te4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Ni+3.11+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ni+3.11+, two Pb2+, and one Te4+ atom.