Materials Data on K4ZrC5O15F2 by Materials Project

Abstract

K4ZrC5O15F2 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 7-coordinate geometry to five O and two F atoms. There are a spread of K–O bond distances ranging from 2.74–3.14 Å. There are one shorter (2.53 Å) and one longer (2.77 Å) K–F bond lengths. In the second K site, K is bonded in a 6-coordinate geometry to five O and one F atom. There are a spread of K–O bond distances ranging from 2.69–2.88 Å. The K–F bond length is 2.67 Å. In the third K site, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.64–3.03 Å. Zr is bonded in a 8-coordinate geometry to six O and two F atoms. There are a spread of Zr–O bond distances ranging from 2.22–2.35 Å. There are one shorter (2.03 Å) and one longer (2.10 Å) Zr–F bond lengths. There are three inequivalent C sites. In the first C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the second C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. In the third C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.26 Å) and two longer (1.32 Å) C–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one K and one O atom. The O–O bond length is 1.24 Å. In the second O site, O is bonded in a distorted trigonal planar geometry to one K, one Zr, and one C atom. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent K, one Zr, and one C atom. In the fourth O site, O is bonded in a distorted rectangular see-saw-like geometry to three K and one C atom. In the fifth O site, O is bonded in an L-shaped geometry to one Zr and one C atom. In the sixth O site, O is bonded in a 1-coordinate geometry to two K and one C atom. In the seventh O site, O is bonded in a 1-coordinate geometry to two K and one C atom. In the eighth O site, O is bonded in a distorted L-shaped geometry to one K and one O atom. The O–O bond length is 1.24 Å. There are two inequivalent F sites. In the first F site, F is bonded in a distorted trigonal planar geometry to two equivalent K and one Zr atom. In the second F site, F is bonded in a rectangular see-saw-like geometry to three K and one Zr atom.