Materials Data on Na2Co5Mo4(ClO4)4 by Materials Project

Abstract

Na2Mo4Co5(O4Cl)4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to three O2- and four equivalent Cl1- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.81 Å. There are two shorter (3.02 Å) and two longer (3.16 Å) Na–Cl bond lengths. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with six equivalent CoClO5 octahedra. The corner-sharing octahedra tilt angles range from 42–62°. There are a spread of Mo–O bond distances ranging from 1.75–1.85 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with five CoCl4O2 octahedra. The corner-sharing octahedra tilt angles range from 21–53°. There are a spread of Mo–O bond distances ranging from 1.78–1.85 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to two equivalent O2- and four equivalent Cl1- atoms to form CoCl4O2 octahedra that share corners with four equivalent CoClO5 octahedra and corners with two equivalent MoO4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. Both Co–O bond lengths are 2.04 Å. All Co–Cl bond lengths are 2.54 Å. In the second Co2+ site, Co2+ is bonded to five O2- and one Cl1- atom to form CoClO5 octahedra that share a cornercorner with one CoCl4O2 octahedra, corners with five MoO4 tetrahedra, and edges with two equivalent CoClO5 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Co–O bond distances ranging from 2.04–2.23 Å. The Co–Cl bond length is 2.45 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two equivalent Co2+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Co2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two equivalent Co2+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Na1+, one Mo6+, and one Co2+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two equivalent Co2+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one Mo6+ atom. Cl1- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two Co2+ atoms.