Materials Data on KCrO3F by Materials Project
KCrO3F crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to six O2- and two F1- atoms. There are a spread of K–O bond distances ranging from 2.87–3.02 Å. There are one shorter (2.84 Å) and one longer (2.90 Å) K–F bond lengths. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to six O2- and two F1- atoms. There are a spread of K–O bond distances ranging from 2.88–3.00 Å. There are one shorter (2.87 Å) and one longer (2.89 Å) K–F bond lengths. There are two inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. All Cr–O bond lengths are 1.63 Å. The Cr–F bond length is 1.80 Å. In the second Cr6+ site, Cr6+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There is one shorter (1.62 Å) and two longer (1.63 Å) Cr–O bond length. The Cr–F bond length is 1.80 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Cr6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Cr6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Cr6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Cr6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Cr6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Cr6+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two K1+ and one Cr6+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to two K1+ and one Cr6+ atom.