Materials Data on CaP2Xe5F22 by Materials Project

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

DOI:https://doi.org/10.17188/1269798· OSTI ID:1269798

Xe5CaP2F22 crystallizes in the orthorhombic Pna2_1 space group. The structure is one-dimensional and consists of four Xe5CaP2F22 ribbons oriented in the (1, 0, 0) direction. 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 (2.05 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 (2.12 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 (2.05 Å) and one longer (2.12 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 (2.07 Å) and one longer (2.10 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 (2.05 Å) and one longer (2.11 Å) Xe–F bond lengths. Ca is bonded in a 9-coordinate geometry to nine F atoms. There are a spread of Ca–F bond distances ranging from 2.34–2.75 Å. There are two inequivalent P sites. In the first P site, P is bonded in an octahedral geometry to six F atoms. There are a spread of P–F bond distances ranging from 1.62–1.68 Å. In the second P site, P is bonded in an octahedral geometry to six F atoms. There are a spread of P–F bond distances ranging from 1.63–1.70 Å. There are twenty-two 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 bent 120 degrees geometry to one Xe and one Ca atom. In the fourth F site, F is bonded in a single-bond geometry to one P atom. In the fifth F site, F is bonded in a bent 150 degrees geometry to one Xe and one Ca atom. In the sixth F site, F is bonded in a bent 150 degrees geometry to one Xe and one Ca 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 single-bond geometry to one P atom. In the ninth F site, F is bonded in a distorted single-bond geometry to one Ca and one P atom. In the tenth F site, F is bonded in a single-bond geometry to one P atom. In the eleventh F site, F is bonded in a single-bond geometry to one P atom. In the twelfth F site, F is bonded in a bent 150 degrees geometry to one Xe and one Ca atom. In the thirteenth F site, F is bonded in a single-bond geometry to one P atom. In the fourteenth F site, F is bonded in a bent 150 degrees geometry to one Xe and one Ca atom. In the fifteenth F site, F is bonded in a single-bond geometry to one Ca and one P atom. In the sixteenth F site, F is bonded in a distorted bent 150 degrees geometry to one Ca and one P atom. In the seventeenth F site, F is bonded in a single-bond geometry to one P atom. In the eighteenth F site, F is bonded in a bent 150 degrees geometry to one Xe and one Ca atom. In the nineteenth F site, F is bonded in a single-bond geometry to one P atom. In the twentieth F site, F is bonded in a single-bond geometry to one P atom. In the twenty-first F site, F is bonded in a single-bond geometry to one P atom. In the twenty-second F site, F is bonded in a single-bond geometry to one Xe 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: 1269798
• Report Number(s): mp-557352
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ca-F-P-Xe
CaP2Xe5F22
crystal structure