Materials Data on K3Zr2S(O2F3)3 by Materials Project
K3Zr2S(O2F3)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to one O and seven F atoms. The K–O bond length is 3.13 Å. There are a spread of K–F bond distances ranging from 2.64–3.21 Å. In the second K site, K is bonded in a 8-coordinate geometry to three O and five F atoms. There are one shorter (2.85 Å) and two longer (2.88 Å) K–O bond lengths. There are a spread of K–F bond distances ranging from 2.73–3.02 Å. In the third K site, K is bonded in a 8-coordinate geometry to six O and two equivalent F atoms. There are a spread of K–O bond distances ranging from 2.91–3.01 Å. Both K–F bond lengths are 2.77 Å. Zr is bonded in a 8-coordinate geometry to one O and seven F atoms. The Zr–O bond length is 2.24 Å. There are a spread of Zr–F bond distances ranging from 2.02–2.24 Å. S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to one K and one Zr atom. In the second O site, O is bonded in a distorted single-bond geometry to two K and one S atom. In the third O site, O is bonded in a distorted single-bond geometry to two K and one S atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two equivalent K and one S atom. There are six inequivalent F sites. In the first F site, F is bonded in a bent 120 degrees geometry to two equivalent Zr atoms. In the second F site, F is bonded in a 1-coordinate geometry to three K and one Zr atom. In the third F site, F is bonded in a tetrahedral geometry to two K and two equivalent Zr atoms. In the fourth F site, F is bonded in a linear geometry to two equivalent Zr atoms. In the fifth F site, F is bonded in a distorted trigonal non-coplanar geometry to two K and one Zr atom. In the sixth F site, F is bonded in a distorted trigonal non-coplanar geometry to one K and two equivalent Zr atoms.