Materials Data on Ni4Mo4O19 by Materials Project
Mo4Ni4O19 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–62°. There are a spread of Mo–O bond distances ranging from 1.77–1.86 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–63°. There are a spread of Mo–O bond distances ranging from 1.77–1.86 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–63°. There are a spread of Mo–O bond distances ranging from 1.75–1.85 Å. In the fourth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–63°. There are a spread of Mo–O bond distances ranging from 1.76–1.85 Å. There are four inequivalent Ni+3.50+ sites. In the first Ni+3.50+ site, Ni+3.50+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with five MoO4 tetrahedra and an edgeedge with one NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.87–2.15 Å. In the second Ni+3.50+ site, Ni+3.50+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with five MoO4 tetrahedra and an edgeedge with one NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.86–2.15 Å. In the third Ni+3.50+ site, Ni+3.50+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six MoO4 tetrahedra and edges with two NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.00–2.13 Å. In the fourth Ni+3.50+ site, Ni+3.50+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six MoO4 tetrahedra and edges with two NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.00–2.13 Å. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Ni+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Ni+3.50+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Ni+3.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Ni+3.50+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Ni+3.50+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Ni+3.50+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Ni+3.50+ and one O2- atom. The O–O bond length is 2.88 Å. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Ni+3.50+ and one O2- atom. The O–O bond length is 2.97 Å. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mo6+ and one Ni+3.50+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mo6+ and one Ni+3.50+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+, two Ni+3.50+, and one O2- atom. The O–O bond length is 3.09 Å. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Ni+3.50+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Ni+3.50+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Ni+3.50+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Ni+3.50+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Ni+3.50+ atom. In the seventeenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mo6+ and one Ni+3.50+ atom. In the eighteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mo6+ and one Ni+3.50+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to three O2- atoms.