Materials Data on Ni3Se3O10 by Materials Project

Ni3Se3O10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Ni+3.33+ sites. In the first Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Ni–O bond distances ranging from 2.03–2.20 Å. In the second Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–61°. There are a spread of Ni–O bond distances ranging from 1.91–2.17 Å. In the third Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Ni–O bond distances ranging from 2.02–2.17 Å. In the fourth Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are two shorter (2.07 Å) and four longer (2.11 Å) Ni–O bond lengths. There are three inequivalent Se+3.33+ sites. In the first Se+3.33+ site, Se+3.33+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.73–1.79 Å. In the second Se+3.33+ site, Se+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.76 Å. In the third Se+3.33+ site, Se+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.73 Å) and one longer (1.76 Å) Se–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni+3.33+ and one Se+3.33+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni+3.33+ and one Se+3.33+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni+3.33+ and one Se+3.33+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni+3.33+ and one Se+3.33+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni+3.33+ and one Se+3.33+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ni+3.33+ and one Se+3.33+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Ni+3.33+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two Ni+3.33+ and one Se+3.33+ atom. In the ninth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Ni+3.33+ and one Se+3.33+ atom. In the tenth O2- site, O2- is bonded to three Ni+3.33+ and one Se+3.33+ atom to form distorted edge-sharing ONi3Se trigonal pyramids.