Materials Data on Fe2Ni3H4(Se3O10)2 by Materials Project

Abstract

Fe2Ni3H4(Se3O10)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Fe2Ni3H4(Se3O10)2 sheet oriented in the (0, 0, 1) direction. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one NiO6 octahedra, an edgeedge with one FeO6 octahedra, and an edgeedge with one NiO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Fe–O bond distances ranging from 1.97–2.07 Å. There are two inequivalent Ni+3.33+ sites. In the first Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one NiO6 octahedra and an edgeedge with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Ni–O bond distances ranging from 2.05–2.17 Å. In the second Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with two equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 61–64°. There are two shorter (2.03 Å) and four longer (2.14 Å) Ni–O bond lengths. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are three inequivalent Se+3.33+ sites. In the first Se+3.33+ site, Se+3.33+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.77 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 1.69–1.77 Å. In the third 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 1.70–1.78 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+, one Ni+3.33+, and one Se+3.33+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Ni+3.33+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni+3.33+ and one Se+3.33+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Fe3+, 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 one Fe3+, one Ni+3.33+, and one Se+3.33+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni+3.33+ and one Se+3.33+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one Se+3.33+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni+3.33+ and one Se+3.33+ atom. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to two Ni+3.33+ and one Se+3.33+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe3+ and one Se+3.33+ atom.