Materials Data on SbXeOF9 by Materials Project

Abstract

XeSbOF9 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two XeSbOF9 ribbons oriented in the (1, 0, 0) direction. there are two inequivalent Xe sites. In the first Xe site, Xe is bonded to one O and five F atoms to form distorted XeOF5 octahedra that share corners with two SbF6 octahedra. The corner-sharing octahedra tilt angles range from 27–37°. The Xe–O bond length is 1.82 Å. There are a spread of Xe–F bond distances ranging from 1.99–2.53 Å. In the second Xe site, Xe is bonded in a 6-coordinate geometry to one O and five F atoms. The Xe–O bond length is 1.82 Å. There are a spread of Xe–F bond distances ranging from 1.99–2.56 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six F atoms to form SbF6 octahedra that share a cornercorner with one XeOF5 octahedra. The corner-sharing octahedral tilt angles are 27°. There are a spread of Sb–F bond distances ranging from 1.89–1.98 Å. In the second Sb site, Sb is bonded to six F atoms to form SbF6 octahedra that share a cornercorner with one XeOF5 octahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Sb–F bond distances ranging from 1.89–1.99 Å. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Xe atom. In the second O site, O is bonded in a single-bond geometry to one Xe atom. There are eighteen inequivalent F sites. In the first F site, F is bonded in a distorted bent 150 degrees geometry to one Xe and one Sb atom. In the second F site, F is bonded in a single-bond geometry to one Xe atom. In the third F site, F is bonded in a distorted bent 150 degrees geometry to one Xe and one Sb atom. In the fourth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifth F site, F is bonded in a single-bond geometry to one Sb atom. In the sixth F site, F is bonded in a single-bond geometry to one Xe atom. In the seventh F site, F is bonded in a single-bond geometry to one Sb atom. In the eighth F site, F is bonded in a single-bond geometry to one Sb atom. In the ninth F site, F is bonded in a single-bond geometry to one Xe atom. In the tenth F site, F is bonded in a single-bond geometry to one Xe atom. In the eleventh F site, F is bonded in a distorted bent 150 degrees geometry to one Xe and one Sb atom. In the twelfth F site, F is bonded in a single-bond geometry to one Sb atom. In the thirteenth F site, F is bonded in a distorted single-bond geometry to one Xe and one Sb atom. In the fourteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifteenth F site, F is bonded in a single-bond geometry to one Xe atom. In the sixteenth F site, F is bonded in a single-bond geometry to one Xe atom. In the seventeenth F site, F is bonded in a single-bond geometry to one Sb atom. In the eighteenth F site, F is bonded in a single-bond geometry to one Sb atom.