Materials Data on K4ErP6H6ClO21 by Materials Project

doi:10.17188/1285357

Title: Materials Data on K4ErP6H6ClO21 by Materials Project

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Abstract

K4ErP6H6O21Cl crystallizes in the hexagonal P6_3/m 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 seven O2- and one Cl1- atom. There are a spread of K–O bond distances ranging from 2.80–3.16 Å. The K–Cl bond length is 3.04 Å. In the second K1+ site, K1+ is bonded in a body-centered cubic geometry to six equivalent O2- and two equivalent Cl1- atoms. All K–O bond lengths are 3.20 Å. Both K–Cl bond lengths are 3.07 Å. Er3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are six shorter (2.39 Å) and three longer (2.48 Å) Er–O bond lengths. P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Er3+, and one P5+ atom. In the second O2- site, O2- is bonded in a water-like geometry tomore »« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-698475

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; K4ErP6H6ClO21; Cl-Er-H-K-O-P

OSTI Identifier:: 1285357

DOI:: https://doi.org/10.17188/1285357

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                    The Materials Project. Materials Data on K4ErP6H6ClO21 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1285357.

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                    The Materials Project. Materials Data on K4ErP6H6ClO21 by Materials Project.  United States.  doi:https://doi.org/10.17188/1285357

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                    The Materials Project. 2020.  
"Materials Data on K4ErP6H6ClO21 by Materials Project".  United States.  doi:https://doi.org/10.17188/1285357.  https://www.osti.gov/servlets/purl/1285357. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1285357,

  title        = {Materials Data on K4ErP6H6ClO21 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K4ErP6H6O21Cl crystallizes in the hexagonal P6_3/m 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 seven O2- and one Cl1- atom. There are a spread of K–O bond distances ranging from 2.80–3.16 Å. The K–Cl bond length is 3.04 Å. In the second K1+ site, K1+ is bonded in a body-centered cubic geometry to six equivalent O2- and two equivalent Cl1- atoms. All K–O bond lengths are 3.20 Å. Both K–Cl bond lengths are 3.07 Å. Er3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are six shorter (2.39 Å) and three longer (2.48 Å) Er–O bond lengths. P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Er3+, and one P5+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one K1+, one Er3+, and two equivalent H1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and two equivalent P5+ atoms. Cl1- is bonded to five K1+ atoms to form corner-sharing ClK5 trigonal bipyramids.},

  doi          = {10.17188/1285357},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1285357

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