Materials Data on Na4Co(MoO4)3 by Materials Project

Abstract

Na4Co(MoO4)3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.44 Å) and two longer (2.63 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are two shorter (2.58 Å) and two longer (2.63 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.46–2.71 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.45–2.50 Å. In the fifth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.39 Å) and two longer (2.58 Å) Na–O bond lengths. In the sixth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six MoO4 tetrahedra and an edgeedge with one CoO6 octahedra. There are a spread of Na–O bond distances ranging from 2.26–2.45 Å. 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 two equivalent NaO6 octahedra and corners with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 55–58°. There is two shorter (1.77 Å) and two longer (1.84 Å) Mo–O bond length. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent NaO6 octahedra and corners with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 53–62°. There is two shorter (1.78 Å) and two longer (1.82 Å) Mo–O bond length. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent NaO6 octahedra and corners with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 35–63°. There are a spread of Mo–O bond distances ranging from 1.79–1.81 Å. In the fourth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent NaO6 octahedra and corners with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Mo–O bond distances ranging from 1.78–1.84 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six MoO4 tetrahedra and an edgeedge with one NaO6 octahedra. There are a spread of Co–O bond distances ranging from 2.04–2.25 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mo6+, and one Co2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Mo6+, and one Co2+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded to three Na1+ and one Mo6+ atom to form distorted ONa3Mo tetrahedra that share corners with two equivalent ONa3Mo tetrahedra, corners with two equivalent ONa2CoMo trigonal pyramids, and an edgeedge with one ONa2CoMo trigonal pyramid. In the sixth O2- site, O2- is bonded to two Na1+, one Mo6+, and one Co2+ atom to form distorted ONa2CoMo trigonal pyramids that share corners with two equivalent ONa3Mo tetrahedra, corners with two equivalent ONa2CoMo trigonal pyramids, and an edgeedge with one ONa3Mo tetrahedra. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mo6+, and one Co2+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Mo6+, and one Co2+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to two Na1+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mo6+, and one Co2+ atom.