Materials Data on ZnCoSn2O7 by Materials Project
CoZnSn2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to five O2- atoms to form distorted CoO5 trigonal bipyramids that share a cornercorner with one SnO6 octahedra, corners with two equivalent SnO5 trigonal bipyramids, an edgeedge with one CoO6 octahedra, and an edgeedge with one SnO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Co–O bond distances ranging from 1.83–2.08 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent SnO6 octahedra, a cornercorner with one ZnO4 tetrahedra, corners with two equivalent SnO5 trigonal bipyramids, and an edgeedge with one CoO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Co–O bond distances ranging from 1.81–2.06 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Zn–O bond distances ranging from 2.01–2.15 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with four SnO5 trigonal bipyramids, and an edgeedge with one SnO6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Zn–O bond distances ranging from 1.96–2.04 Å. There are four inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to five O2- atoms to form distorted SnO5 trigonal bipyramids that share a cornercorner with one SnO6 octahedra, corners with two equivalent CoO6 octahedra, corners with three equivalent ZnO4 tetrahedra, and an edgeedge with one SnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 32–52°. There are a spread of Sn–O bond distances ranging from 2.02–2.19 Å. In the second Sn4+ site, Sn4+ is bonded to five O2- atoms to form distorted SnO5 trigonal bipyramids that share a cornercorner with one ZnO4 tetrahedra, corners with two equivalent CoO5 trigonal bipyramids, and an edgeedge with one SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.02–2.17 Å. In the third Sn4+ site, Sn4+ is bonded to six O2- atoms to form distorted SnO6 octahedra that share corners with two equivalent CoO6 octahedra, a cornercorner with one CoO5 trigonal bipyramid, a cornercorner with one SnO5 trigonal bipyramid, an edgeedge with one ZnO4 tetrahedra, an edgeedge with one CoO5 trigonal bipyramid, and an edgeedge with one SnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Sn–O bond distances ranging from 2.03–2.17 Å. In the fourth Sn4+ site, Sn4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sn–O bond distances ranging from 2.00–2.53 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Zn2+ and two equivalent Sn4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Co4+ and two Sn4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Co4+ and two Sn4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co4+ and two Sn4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Co4+, one Zn2+, and one Sn4+ atom. In the sixth O2- site, O2- is bonded in a tetrahedral geometry to two Co4+, one Zn2+, and one Sn4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co4+, one Zn2+, and one Sn4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one Sn4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Zn2+ and two Sn4+ atoms. In the tenth O2- site, O2- is bonded in a water-like geometry to two Sn4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Co4+ and one Sn4+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+ and two Sn4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Co4+, one Zn2+, and one Sn4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co4+ and two Sn4+ atoms.