Materials Data on KNb4AsO13 by Materials Project

doi:10.17188/1698994

Title: Materials Data on KNb4AsO13 by Materials Project

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Abstract

KNb4AsO13 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.81–3.33 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with five NbO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–42°. There are a spread of Nb–O bond distances ranging from 1.87–2.17 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with four equivalent NbO6 octahedra, corners with two equivalent AsO4 tetrahedra, and an edgeedge with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 20–28°. There are a spread of Nb–O bond distances ranging from 1.84–2.28 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with six NbO6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of As–O bond distances ranging from 1.71–1.74 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- ismore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1223401

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; KNb4AsO13; As-K-Nb-O

OSTI Identifier:: 1698994

DOI:: https://doi.org/10.17188/1698994

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                    The Materials Project. Materials Data on KNb4AsO13 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1698994.

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                    The Materials Project. Materials Data on KNb4AsO13 by Materials Project.  United States.  doi:https://doi.org/10.17188/1698994

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                    The Materials Project. 2020.  
"Materials Data on KNb4AsO13 by Materials Project".  United States.  doi:https://doi.org/10.17188/1698994.  https://www.osti.gov/servlets/purl/1698994. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1698994,

  title        = {Materials Data on KNb4AsO13 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {KNb4AsO13 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.81–3.33 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with five NbO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–42°. There are a spread of Nb–O bond distances ranging from 1.87–2.17 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with four equivalent NbO6 octahedra, corners with two equivalent AsO4 tetrahedra, and an edgeedge with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 20–28°. There are a spread of Nb–O bond distances ranging from 1.84–2.28 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with six NbO6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of As–O bond distances ranging from 1.71–1.74 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Nb5+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Nb5+ and one As5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Nb5+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Nb5+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Nb5+ atoms.},

  doi          = {10.17188/1698994},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1698994

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