Materials Data on CaAs2(XeF5)4 by Materials Project
CaAs2(XeF5)4 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of one CaAs2(XeF5)4 sheet oriented in the (0, 0, 1) direction. 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 (2.05 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 (2.05 Å) and one longer (2.11 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 (2.07 Å) and one longer (2.09 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. Ca is bonded in a 8-coordinate geometry to eight F atoms. There are a spread of Ca–F bond distances ranging from 2.34–2.46 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 1.76–1.83 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 1.76–1.83 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 linear geometry to one Xe and one Ca atom. In the fourth F site, F is bonded in a bent 150 degrees geometry to one Xe and one Ca 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 As atom. In the seventh F site, F is bonded in a distorted bent 120 degrees geometry to one Xe and one Ca atom. In the eighth F site, F is bonded in a bent 150 degrees geometry to one Xe and one Ca atom. In the ninth F site, F is bonded in a bent 150 degrees geometry to one Ca 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 bent 150 degrees geometry to one Xe and one Ca 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 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 bent 150 degrees geometry to one Ca and one As atom. In the sixteenth F site, F is bonded in a single-bond geometry to one As 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 Xe atom. In the nineteenth F site, F is bonded in a single-bond geometry to one Xe atom. In the twentieth F site, F is bonded in a bent 150 degrees geometry to one Xe and one Ca atom.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1269729
- Report Number(s):
- mp-557180
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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