Materials Data on K2Cr2AsHO10 by Materials Project

doi:10.17188/1288192

Title: Materials Data on K2Cr2AsHO10 by Materials Project

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Abstract

K2Cr2AsHO10 crystallizes in the trigonal P3_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.18 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.82–3.15 Å. There are two inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share a cornercorner with one AsO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.62–1.86 Å. In the second Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share a cornercorner with one AsO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.62–1.86 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two CrO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.67–1.76 Å. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.07 Å) andmore »« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-744181

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; K2Cr2AsHO10; As-Cr-H-K-O

OSTI Identifier:: 1288192

DOI:: https://doi.org/10.17188/1288192

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                    The Materials Project. Materials Data on K2Cr2AsHO10 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1288192.

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                    The Materials Project. Materials Data on K2Cr2AsHO10 by Materials Project.  United States.  doi:https://doi.org/10.17188/1288192

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                    The Materials Project. 2020.  
"Materials Data on K2Cr2AsHO10 by Materials Project".  United States.  doi:https://doi.org/10.17188/1288192.  https://www.osti.gov/servlets/purl/1288192. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1288192,

  title        = {Materials Data on K2Cr2AsHO10 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K2Cr2AsHO10 crystallizes in the trigonal P3_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.18 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.82–3.15 Å. There are two inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share a cornercorner with one AsO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.62–1.86 Å. In the second Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share a cornercorner with one AsO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.62–1.86 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two CrO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.67–1.76 Å. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.41 Å) H–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one As5+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one Cr6+, and one As5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Cr6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Cr6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Cr6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Cr6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Cr6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Cr6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Cr6+, and one As5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one As5+, and one H1+ atom.},

  doi          = {10.17188/1288192},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1288192

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