Materials Data on HgAs2Xe5F22 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1679740· OSTI ID:1679740

Xe5HgAs2F22 crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four Xe5HgAs2F22 clusters. there are five inequivalent Xe sites. In the first Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.07 Å) and one longer (2.11 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 (2.04 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 F atoms. There are one shorter (2.04 Å) and one longer (2.13 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. In the fifth Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.04 Å) and one longer (2.13 Å) Xe–F bond lengths. Hg is bonded in a 7-coordinate geometry to seven F atoms. There are a spread of Hg–F bond distances ranging from 2.31–2.64 Å. There are two 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 1.76–1.81 Å. In the second As site, As is bonded in an octahedral geometry to six F atoms. There is five shorter (1.77 Å) and one longer (1.82 Å) As–F bond length. There are twenty-two inequivalent F sites. In the first F site, F is bonded in a distorted bent 150 degrees geometry to one Xe and one Hg 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 bent 150 degrees geometry to one Xe and one Hg 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 single-bond geometry to one As 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 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 bent 150 degrees geometry to one Xe and one Hg atom. In the twelfth F site, F is bonded in a single-bond geometry to one Hg and one As atom. In the thirteenth F site, F is bonded in a single-bond geometry to one As 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 single-bond geometry to one Xe atom. In the sixteenth F site, F is bonded in a bent 150 degrees geometry to one Xe and one Hg atom. In the seventeenth F site, F is bonded in a single-bond geometry to one Xe atom. In the eighteenth F site, F is bonded in a bent 120 degrees geometry to one Xe and one Hg atom. In the nineteenth F site, F is bonded in a single-bond geometry to one As atom. In the twentieth F site, F is bonded in a single-bond geometry to one Hg and one As atom. In the twenty-first F site, F is bonded in a single-bond geometry to one As atom. In the twenty-second F site, F is bonded in a single-bond geometry to one As 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: 1679740
• Report Number(s): mp-1195481
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
As-F-Hg-Xe
HgAs2Xe5F22
crystal structure