Materials Data on Co4Mo4O19 by Materials Project

Abstract

Mo4Co4O19 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 six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 22–63°. There are a spread of Mo–O bond distances ranging from 1.76–1.83 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 20–63°. There are a spread of Mo–O bond distances ranging from 1.76–1.83 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 19–62°. There are a spread of Mo–O bond distances ranging from 1.77–1.88 Å. In the fourth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 19–61°. There are a spread of Mo–O bond distances ranging from 1.77–1.88 Å. There are four inequivalent Co+3.50+ sites. In the first Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with five MoO4 tetrahedra and an edgeedge with one CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.61–2.23 Å. In the second Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with five MoO4 tetrahedra and an edgeedge with one CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.61–2.23 Å. In the third Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six MoO4 tetrahedra and edges with two CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.01–2.17 Å. In the fourth Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six MoO4 tetrahedra and edges with two CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.00–2.18 Å. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Mo6+ and one Co+3.50+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Mo6+ and one Co+3.50+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Co+3.50+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Co+3.50+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mo6+ and one Co+3.50+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mo6+ and one Co+3.50+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two Co+3.50+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two Co+3.50+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Co+3.50+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Co+3.50+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Co+3.50+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Co+3.50+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Co+3.50+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Co+3.50+ atoms. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one Co+3.50+ and one O2- atom. The O–O bond length is 2.84 Å. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one Co+3.50+ and one O2- atom. The O–O bond length is 3.03 Å. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Co+3.50+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Co+3.50+ atom. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to two O2- atoms.