Materials Data on KAsOF5 by Materials Project
KAsOF5 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are four inequivalent K sites. In the first K site, K is bonded in a 10-coordinate geometry to three O and seven F atoms. There are a spread of K–O bond distances ranging from 3.05–3.14 Å. There are a spread of K–F bond distances ranging from 2.75–3.27 Å. In the second K site, K is bonded in a 6-coordinate geometry to six F atoms. There are a spread of K–F bond distances ranging from 2.73–2.93 Å. In the third K site, K is bonded in a 9-coordinate geometry to one O and eight F atoms. The K–O bond length is 3.16 Å. There are a spread of K–F bond distances ranging from 2.69–2.99 Å. In the fourth K site, K is bonded in a 8-coordinate geometry to four O and six F atoms. There are two shorter (3.00 Å) and two longer (3.09 Å) K–O bond lengths. There are a spread of K–F bond distances ranging from 2.89–3.30 Å. There are three inequivalent As sites. In the first As site, As is bonded in an octahedral geometry to one O and five F atoms. The As–O bond length is 1.81 Å. There is three shorter (1.78 Å) and two longer (1.80 Å) As–F bond length. In the second As site, As is bonded in an octahedral geometry to one O and five F atoms. The As–O bond length is 1.81 Å. There is one shorter (1.78 Å) and four longer (1.79 Å) As–F bond length. In the third As site, As is bonded in an octahedral geometry to one O and five F atoms. The As–O bond length is 1.82 Å. There are a spread of As–F bond distances ranging from 1.77–1.81 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two K and one As atom. In the second O site, O is bonded in a distorted single-bond geometry to two K and one As atom. In the third O site, O is bonded in a distorted single-bond geometry to two K and one As atom. There are fifteen inequivalent F sites. In the first F site, F is bonded in a distorted single-bond geometry to two K and one As atom. In the second F site, F is bonded in a distorted single-bond geometry to two K and one As atom. In the third F site, F is bonded in a distorted single-bond geometry to two K and one As atom. In the fourth F site, F is bonded in a distorted single-bond geometry to two K and one As atom. In the fifth F site, F is bonded in a distorted single-bond geometry to two K and one As atom. In the sixth F site, F is bonded in a distorted single-bond geometry to one K and one As atom. In the seventh F site, F is bonded in a distorted bent 150 degrees geometry to one K and one As atom. In the eighth F site, F is bonded in a single-bond geometry to two K and one As atom. In the ninth F site, F is bonded in a distorted single-bond geometry to one K and one As atom. In the tenth F site, F is bonded in a single-bond geometry to one K and one As atom. In the eleventh F site, F is bonded in a distorted single-bond geometry to two K and one As atom. In the twelfth F site, F is bonded in a bent 150 degrees geometry to one K and one As atom. In the thirteenth F site, F is bonded in a distorted single-bond geometry to one K and one As atom. In the fourteenth F site, F is bonded in a distorted single-bond geometry to one K and one As atom. In the fifteenth F site, F is bonded in a single-bond geometry to one As atom.