Materials Data on MnSb3XeF23 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1718879· OSTI ID:1718879

XeF5MnSb3F18 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four XeF5 clusters and one MnSb3F18 framework. In each XeF5 cluster, Xe is bonded in a square pyramidal geometry to five F atoms. There is one shorter (1.95 Å) and four longer (1.96 Å) Xe–F bond length. There are three inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Xe 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 single-bond geometry to one Xe atom. In the MnSb3F18 framework, Mn is bonded to six F atoms to form MnF6 octahedra that share corners with six SbF6 octahedra. The corner-sharing octahedra tilt angles range from 14–23°. There are four shorter (2.12 Å) and two longer (2.15 Å) Mn–F bond lengths. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six F atoms to form SbF6 octahedra that share corners with two equivalent MnF6 octahedra. The corner-sharing octahedra tilt angles range from 20–23°. There are a spread of Sb–F bond distances ranging from 1.89–1.97 Å. In the second Sb site, Sb is bonded to six F atoms to form SbF6 octahedra that share corners with two equivalent MnF6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Sb–F bond distances ranging from 1.88–1.96 Å. There are eleven inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Sb atom. In the second F site, F is bonded in a single-bond geometry to one Sb atom. In the third F site, F is bonded in a single-bond geometry to 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 bent 150 degrees geometry to one Mn and one Sb atom. In the sixth F site, F is bonded in a linear geometry to one Mn and one Sb 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 bent 150 degrees geometry to one Mn and one Sb atom. In the ninth F site, F is bonded in a single-bond geometry to one Sb atom. In the tenth F site, F is bonded in a single-bond geometry to one Sb atom. In the eleventh F site, F is bonded in a single-bond geometry to one Sb atom.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1718879
• Report Number(s): mp-1195126
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
F-Mn-Sb-Xe
MnSb3XeF23
crystal structure