Materials Data on Ca6Mg2Co(AsO5)6 by Materials Project
Ca6Mg2Co(AsO5)6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.98 Å. In the second Ca site, Ca is bonded to six O atoms to form distorted CaO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with two equivalent CoO6 octahedra, corners with five AsO4 tetrahedra, and an edgeedge with one CaO6 octahedra. The corner-sharing octahedra tilt angles range from 38–64°. There are a spread of Ca–O bond distances ranging from 2.28–2.53 Å. In the third Ca site, Ca is bonded to six O atoms to form distorted CaO6 octahedra that share corners with three equivalent MgO6 octahedra, corners with five AsO4 tetrahedra, and an edgeedge with one CaO6 octahedra. The corner-sharing octahedra tilt angles range from 44–64°. There are a spread of Ca–O bond distances ranging from 2.38–2.43 Å. Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four CaO6 octahedra and corners with four AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–64°. There are a spread of Mg–O bond distances ranging from 2.08–2.12 Å. Co is bonded to six O atoms to form CoO6 octahedra that share corners with four equivalent CaO6 octahedra and corners with four AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–64°. There are a spread of Co–O bond distances ranging from 1.69–2.01 Å. There are three inequivalent As sites. In the first As site, As is bonded to four O atoms to form AsO4 tetrahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one CoO6 octahedra, and corners with two equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of As–O bond distances ranging from 1.70–1.77 Å. In the second As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with two equivalent MgO6 octahedra and corners with four CaO6 octahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are a spread of As–O bond distances ranging from 1.72–1.74 Å. In the third As site, As is bonded to four O atoms to form AsO4 tetrahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one CoO6 octahedra, and corners with four CaO6 octahedra. The corner-sharing octahedra tilt angles range from 48–70°. There are a spread of As–O bond distances ranging from 1.71–1.75 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to one Ca, one Co, and one As atom. In the second O site, O is bonded in a trigonal planar geometry to one Ca, one Mg, and one As atom. In the third O site, O is bonded in a trigonal planar geometry to one Ca, one Mg, and one As atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Ca and one Mg atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Ca and one Co atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one Mg atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Mg, and one As atom. In the eighth O site, O is bonded in a trigonal planar geometry to one Ca, one Mg, and one As atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Co, and one As atom. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to two Ca and one As atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one Ca and one As atom. In the twelfth O site, O is bonded in a bent 120 degrees geometry to one Ca and one As atom. In the thirteenth O site, O is bonded in a trigonal planar geometry to two equivalent Ca and one As atom. In the fourteenth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one As atom. In the fifteenth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one As atom.