Materials Data on K2P3H7O9 by Materials Project

doi:10.17188/1286322

Title: Materials Data on K2P3H7O9 by Materials Project

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Abstract

K2P3H7O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to seven O2- atoms to form distorted KO7 pentagonal bipyramids that share corners with five PHO3 tetrahedra, an edgeedge with one KO7 pentagonal bipyramid, and an edgeedge with one PHO3 tetrahedra. There are a spread of K–O bond distances ranging from 2.76–2.98 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.02 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one H+0.14+ and three O2- atoms to form distorted PHO3 tetrahedra that share an edgeedge with one KO7 pentagonal bipyramid. The P–H bond length is 1.41 Å. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the second P5+ site, P5+ is bonded to one H+0.14+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with two equivalent KO7 pentagonal bipyramids. The P–H bond length is 1.41 Å. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. Inmore »« less

Authors:: The Materials Project

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

Other Number(s):: mp-707096

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; K2P3H7O9; H-K-O-P

OSTI Identifier:: 1286322

DOI:: https://doi.org/10.17188/1286322

Citation Formats


                    The Materials Project. Materials Data on K2P3H7O9 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1286322.

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                    The Materials Project. Materials Data on K2P3H7O9 by Materials Project.  United States.  doi:https://doi.org/10.17188/1286322

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                    The Materials Project. 2020.  
"Materials Data on K2P3H7O9 by Materials Project".  United States.  doi:https://doi.org/10.17188/1286322.  https://www.osti.gov/servlets/purl/1286322. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1286322,

  title        = {Materials Data on K2P3H7O9 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K2P3H7O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to seven O2- atoms to form distorted KO7 pentagonal bipyramids that share corners with five PHO3 tetrahedra, an edgeedge with one KO7 pentagonal bipyramid, and an edgeedge with one PHO3 tetrahedra. There are a spread of K–O bond distances ranging from 2.76–2.98 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.02 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one H+0.14+ and three O2- atoms to form distorted PHO3 tetrahedra that share an edgeedge with one KO7 pentagonal bipyramid. The P–H bond length is 1.41 Å. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the second P5+ site, P5+ is bonded to one H+0.14+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with two equivalent KO7 pentagonal bipyramids. The P–H bond length is 1.41 Å. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the third P5+ site, P5+ is bonded to one H+0.14+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with three equivalent KO7 pentagonal bipyramids. The P–H bond length is 1.41 Å. There are a spread of P–O bond distances ranging from 1.50–1.58 Å. There are seven inequivalent H+0.14+ sites. In the first H+0.14+ site, H+0.14+ is bonded in a single-bond geometry to one P5+ atom. In the second H+0.14+ site, H+0.14+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.57 Å) H–O bond length. In the third H+0.14+ site, H+0.14+ is bonded in a single-bond geometry to one P5+ atom. In the fourth H+0.14+ site, H+0.14+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. In the fifth H+0.14+ site, H+0.14+ is bonded in a single-bond geometry to one P5+ atom. In the sixth H+0.14+ site, H+0.14+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.51 Å) H–O bond length. In the seventh H+0.14+ site, H+0.14+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.48 Å) H–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, one P5+, and two H+0.14+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one P5+, and one H+0.14+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one P5+, and one H+0.14+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one P5+, and one H+0.14+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one P5+, and one H+0.14+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one P5+, and one H+0.14+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H+0.14+ atom.},

  doi          = {10.17188/1286322},

  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/10.17188/1286322

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