Materials Data on Re2NiO6 by Materials Project

NiRe2O6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Re5+ sites. In the first Re5+ site, Re5+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Re–O bond distances ranging from 1.61–2.03 Å. In the second Re5+ site, Re5+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Re–O bond distances ranging from 1.56–2.01 Å. In the third Re5+ site, Re5+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Re–O bond distances ranging from 1.78–2.27 Å. In the fourth Re5+ site, Re5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Re–O bond distances ranging from 1.51–2.09 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ni–O bond distances ranging from 1.84–2.58 Å. In the second Ni2+ site, Ni2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ni–O bond distances ranging from 1.92–2.57 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Re5+ and two equivalent Ni2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Re5+ and two Ni2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Re5+ and one Ni2+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Re5+ and one Ni2+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Re5+ and two equivalent Ni2+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Re5+ and one Ni2+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Re5+ and two Ni2+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Re5+ and one Ni2+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Re5+ and one Ni2+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Re5+ and one Ni2+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Re5+ and one Ni2+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Re5+ and one Ni2+ atom.