Materials Data on KAsOF5 by Materials Project

doi:10.17188/1738851

Title: Materials Data on KAsOF5 by Materials Project

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Abstract

KAsOF5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K is bonded in a 1-coordinate geometry to two O and eight F atoms. There are one shorter (3.03 Å) and one longer (3.06 Å) K–O bond lengths. There are a spread of K–F bond distances ranging from 2.63–3.24 Å. There are two inequivalent As sites. In the first As site, As is bonded to one O and five F atoms to form corner-sharing AsOF5 octahedra. The corner-sharing octahedral tilt angles are 48°. The As–O bond length is 1.80 Å. There are a spread of As–F bond distances ranging from 1.77–1.80 Å. In the second As site, As is bonded to one O and five F atoms to form corner-sharing AsOF5 octahedra. The corner-sharing octahedral tilt angles are 48°. The As–O bond length is 1.81 Å. There is two shorter (1.78 Å) and three longer (1.79 Å) As–F bond length. There are two inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent K and two As atoms. In the second O site, O is bonded in a water-like geometry to two equivalent K atoms. There aremore »« less

Authors:: The Materials Project

Publication Date:: Thu Apr 30 00:00:00 EDT 2020

Other Number(s):: mp-1203725

DOE Contract Number:: AC02-05CH11231; EDCBEE

Research Org.:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:: MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; KAsOF5; As-F-K-O

OSTI Identifier:: 1738851

DOI:: https://doi.org/10.17188/1738851

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                    The Materials Project. Materials Data on KAsOF5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1738851.

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                    The Materials Project. Materials Data on KAsOF5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1738851

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                    The Materials Project. 2020.  
"Materials Data on KAsOF5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1738851.  https://www.osti.gov/servlets/purl/1738851. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1738851,

  title        = {Materials Data on KAsOF5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {KAsOF5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K is bonded in a 1-coordinate geometry to two O and eight F atoms. There are one shorter (3.03 Å) and one longer (3.06 Å) K–O bond lengths. There are a spread of K–F bond distances ranging from 2.63–3.24 Å. There are two inequivalent As sites. In the first As site, As is bonded to one O and five F atoms to form corner-sharing AsOF5 octahedra. The corner-sharing octahedral tilt angles are 48°. The As–O bond length is 1.80 Å. There are a spread of As–F bond distances ranging from 1.77–1.80 Å. In the second As site, As is bonded to one O and five F atoms to form corner-sharing AsOF5 octahedra. The corner-sharing octahedral tilt angles are 48°. The As–O bond length is 1.81 Å. There is two shorter (1.78 Å) and three longer (1.79 Å) As–F bond length. There are two inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent K and two As atoms. In the second O site, O is bonded in a water-like geometry to two equivalent K atoms. There are seven inequivalent F sites. In the first F site, F is bonded in a distorted single-bond geometry to two equivalent K and one As atom. In the second F site, F is bonded in a bent 150 degrees geometry to one K and one As atom. In the third F site, F is bonded in a single-bond geometry to two equivalent K and one As atom. In the fourth F site, F is bonded in a single-bond geometry to two equivalent K and one As atom. In the fifth F site, F is bonded in a single-bond geometry to two equivalent K and 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 single-bond geometry to two equivalent K and one As atom.},

  doi          = {10.17188/1738851},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 00:00:00 EDT 2020},

  month        = {Thu Apr 30 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1738851

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