Materials Data on Nd2As6Xe5F46 by Materials Project
Xe5Nd2As6F46 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two Xe5Nd2As6F46 ribbons 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. There are one shorter (2.02 Å) and one longer (2.15 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 (2.15 Å) Xe–F bond lengths. In the third Xe site, Xe is bonded in a linear geometry to two equivalent F atoms. Both Xe–F bond lengths are 2.07 Å. Nd is bonded in a 9-coordinate geometry to nine F atoms. There are a spread of Nd–F bond distances ranging from 2.35–2.46 Å. There are three inequivalent As sites. In the first As site, As is bonded in an octahedral geometry to six F atoms. There are a spread of As–F bond distances ranging from 1.74–1.85 Å. In the second As site, As is bonded in an octahedral geometry to six F atoms. There are a spread of As–F bond distances ranging from 1.74–1.83 Å. In the third As site, As is bonded in an octahedral geometry to six F atoms. There are a spread of As–F bond distances ranging from 1.74–1.84 Å. There are seventeen 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 As atom. In the fifth F site, F is bonded in a single-bond geometry to one Xe atom. In the sixth F site, F is bonded in a distorted linear geometry to one Nd and one As 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 distorted bent 150 degrees geometry to one Nd 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 linear geometry to one Xe and one Nd atom. In the twelfth F site, F is bonded in a single-bond geometry to one As atom. In the thirteenth F site, F is bonded in a single-bond geometry to one Xe atom. In the fourteenth F site, F is bonded in a single-bond geometry to one As atom. In the fifteenth F site, F is bonded in a linear geometry to one Xe and one Nd atom. In the sixteenth F site, F is bonded in a linear geometry to one Xe and one Nd atom. In the seventeenth F site, F is bonded in a distorted bent 150 degrees geometry to one Nd and one As atom.