Materials Data on Ca5S3O12F by Materials Project
Ca5S3O12F crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to six O and one F atom to form distorted CaO6F pentagonal bipyramids that share corners with six equivalent CaO6F pentagonal bipyramids, corners with four equivalent SO4 tetrahedra, and an edgeedge with one SO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.35–2.53 Å. The Ca–F bond length is 2.39 Å. In the second Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are three shorter (2.37 Å) and three longer (2.51 Å) Ca–O bond lengths. S is bonded to four O atoms to form distorted SO4 tetrahedra that share corners with four equivalent CaO6F pentagonal bipyramids and an edgeedge with one CaO6F pentagonal bipyramid. There are a spread of S–O bond distances ranging from 1.54–1.79 Å. There are three inequivalent O sites. In the first O site, O is bonded to three Ca and one S atom to form a mixture of edge and corner-sharing OCa3S tetrahedra. In the second O site, O is bonded to three Ca and one S atom to form a mixture of edge and corner-sharing OCa3S tetrahedra. In the third O site, O is bonded in a 1-coordinate geometry to two equivalent Ca and one S atom. F is bonded in a trigonal planar geometry to three equivalent Ca atoms.