Materials Data on KMoPO7 by Materials Project

doi:10.17188/1675439

Title: Materials Data on KMoPO7 by Materials Project

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Abstract

KMoPO7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.79–3.18 Å. Mo is bonded to six O atoms to form distorted MoO6 octahedra that share corners with three equivalent PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.74–2.31 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 30–48°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one K, one Mo, and one P atom. In the second O site, O is bonded in a distorted single-bond geometry to one K and one P atom. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent K and one Mo atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two equivalent K and one Mo atom. In the fifth O site,more »« less

Authors:: The Materials Project

Publication Date:: 2019-11-05

Other Number(s):: mp-1201178

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; KMoPO7; K-Mo-O-P

OSTI Identifier:: 1675439

DOI:: https://doi.org/10.17188/1675439

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                    The Materials Project. Materials Data on KMoPO7 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1675439.

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                    The Materials Project. Materials Data on KMoPO7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1675439

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                    The Materials Project. 2019.  
"Materials Data on KMoPO7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1675439.  https://www.osti.gov/servlets/purl/1675439. Pub date:Tue Nov 05 00:00:00 EST 2019

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@article{osti_1675439,

  title        = {Materials Data on KMoPO7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {KMoPO7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.79–3.18 Å. Mo is bonded to six O atoms to form distorted MoO6 octahedra that share corners with three equivalent PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.74–2.31 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 30–48°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one K, one Mo, and one P atom. In the second O site, O is bonded in a distorted single-bond geometry to one K and one P atom. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent K and one Mo atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two equivalent K and one Mo atom. In the fifth O site, O is bonded in a distorted water-like geometry to one K and one Mo atom. In the sixth O site, O is bonded in a 1-coordinate geometry to one K, one Mo, and one P atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Mo, and one P atom.},

  doi          = {10.17188/1675439},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {11}

}

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DOI: https://doi.org/10.17188/1675439

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