Materials Data on K5Hf3OF17 by Materials Project

K5Hf3OF17 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent K sites. In the first K site, K is bonded in a 9-coordinate geometry to one O and eight F atoms. The K–O bond length is 3.13 Å. There are a spread of K–F bond distances ranging from 2.61–3.20 Å. In the second K site, K is bonded in a 8-coordinate geometry to eight F atoms. There are a spread of K–F bond distances ranging from 2.62–3.01 Å. In the third K site, K is bonded in a 7-coordinate geometry to seven F atoms. There are a spread of K–F bond distances ranging from 2.71–2.83 Å. There are two inequivalent Hf sites. In the first Hf site, Hf is bonded to seven F atoms to form a mixture of edge and corner-sharing HfF7 pentagonal bipyramids. There are a spread of Hf–F bond distances ranging from 2.00–2.18 Å. In the second Hf site, Hf is bonded to seven F atoms to form distorted corner-sharing HfF7 pentagonal bipyramids. There are a spread of Hf–F bond distances ranging from 2.01–2.18 Å. O is bonded in a 2-coordinate geometry to two equivalent K atoms. There are ten inequivalent F sites. In the first F site, F is bonded in a 1-coordinate geometry to three K and one Hf atom. In the second F site, F is bonded in a distorted bent 120 degrees geometry to one K and two equivalent Hf atoms. In the third F site, F is bonded in a 1-coordinate geometry to three K and one Hf atom. In the fourth F site, F is bonded in a 1-coordinate geometry to four equivalent K and one Hf atom. In the fifth F site, F is bonded to three K and one Hf atom to form distorted corner-sharing FK3Hf tetrahedra. In the sixth F site, F is bonded in a distorted trigonal non-coplanar geometry to two K and one Hf atom. In the seventh F site, F is bonded in a linear geometry to two Hf atoms. In the eighth F site, F is bonded in a 4-coordinate geometry to three K and one Hf atom. In the ninth F site, F is bonded in a distorted trigonal non-coplanar geometry to two equivalent K and one Hf atom. In the tenth F site, F is bonded in a 1-coordinate geometry to three K and one Hf atom.