Materials Data on LiAs(XeF4)3 by Materials Project

Abstract

LiAs(XeF4)3 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of two LiAs(XeF4)3 sheets oriented in the (0, 1, 0) direction. there are three inequivalent Xe sites. In the first Xe site, Xe is bonded in a linear geometry to two F atoms. Both Xe–F bond lengths are 2.08 Å. In the second Xe site, Xe is bonded in a linear geometry to two F atoms. Both Xe–F bond lengths are 2.08 Å. In the third Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.05 Å) and one longer (2.10 Å) Xe–F bond lengths. Li is bonded to six F atoms to form LiF6 octahedra that share a cornercorner with one AsF6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Li–F bond distances ranging from 2.01–2.10 Å. As is bonded to six F atoms to form AsF6 octahedra that share a cornercorner with one LiF6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of As–F bond distances ranging from 1.77–1.82 Å. There are twelve inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one As atom. In the second F site, F is bonded in a bent 120 degrees geometry to one Xe and one Li atom. In the third F site, F is bonded in a bent 120 degrees geometry to one Xe and one Li atom. In the fourth F site, F is bonded in a bent 120 degrees geometry to one Xe and one Li atom. In the fifth F site, F is bonded in a bent 120 degrees geometry to one Xe and one Li atom. In the sixth F site, F is bonded in a bent 120 degrees geometry to one Xe and one Li atom. In the seventh F site, F is bonded in a single-bond geometry to one Xe atom. In the eighth F site, F is bonded in a bent 150 degrees geometry to one Li and one As atom. In the ninth F site, F is bonded in a single-bond geometry to one As atom. In the tenth F site, F is bonded in a single-bond geometry to one As atom. In the eleventh F site, F is bonded in a single-bond geometry to one As atom. In the twelfth F site, F is bonded in a single-bond geometry to one As atom.