Materials Data on MgAs2(XeF5)4 by Materials Project

Abstract

MgAs2(XeF5)4 is beta Np structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four MgAs2(XeF5)4 clusters. there are four inequivalent Xe sites. In the first Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.03 Å) and one longer (2.16 Å) Xe–F bond lengths. In the second Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.03 Å) and one longer (2.14 Å) Xe–F bond lengths. In the third Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.03 Å) and one longer (2.15 Å) Xe–F bond lengths. In the fourth Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.04 Å) and one longer (2.14 Å) Xe–F bond lengths. Mg is bonded to six F atoms to form MgF6 octahedra that share corners with two AsF6 octahedra. The corner-sharing octahedra tilt angles range from 30–31°. There are a spread of Mg–F bond distances ranging from 2.00–2.04 Å. There are two inequivalent As sites. In the first As site, As is bonded to six F atoms to form AsF6 octahedra that share a cornercorner with one MgF6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of As–F bond distances ranging from 1.76–1.85 Å. In the second As site, As is bonded to six F atoms to form AsF6 octahedra that share a cornercorner with one MgF6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of As–F bond distances ranging from 1.75–1.86 Å. There are twenty 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 single-bond geometry to one As atom. In the third F site, F is bonded in a single-bond geometry to one As atom. In the fourth F site, F is bonded in a single-bond geometry to one Xe atom. In the fifth F site, F is bonded in a distorted bent 120 degrees geometry to one Xe and one Mg 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 As atom. In the eighth F site, F is bonded in a single-bond geometry to one Xe atom. In the ninth F site, F is bonded in a bent 150 degrees geometry to one Mg and 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 Xe atom. In the thirteenth F site, F is bonded in a bent 120 degrees geometry to one Xe and one Mg atom. In the fourteenth F site, F is bonded in a bent 150 degrees geometry to one Xe and one Mg atom. In the fifteenth F site, F is bonded in a single-bond geometry to one As atom. In the sixteenth F site, F is bonded in a distorted bent 120 degrees geometry to one Xe and one Mg atom. In the seventeenth F site, F is bonded in a single-bond geometry to one As atom. In the eighteenth F site, F is bonded in a single-bond geometry to one As atom. In the nineteenth F site, F is bonded in a bent 150 degrees geometry to one Mg and one As atom. In the twentieth F site, F is bonded in a single-bond geometry to one As atom.