Materials Data on KIn(PO4)2 by Materials Project

doi:10.17188/1678478

Title: Materials Data on KIn(PO4)2 by Materials Project

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Abstract

KIn(PO4)2 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 2.87–3.25 Å. In is bonded to six O atoms to form InO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.16–2.21 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 39–49°. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 39–43°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to two equivalent K, one In, and one P atom. In the second O site, O is bonded in a 1-coordinatemore »« less

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

Other Number(s):: mp-1196864

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; In-K-O-P; KIn(PO4)2; crystal structure

OSTI Identifier:: 1678478

DOI:: https://doi.org/10.17188/1678478

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                    Materials Data on KIn(PO4)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1678478.

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                    Materials Data on KIn(PO4)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1678478

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                    2020.  
"Materials Data on KIn(PO4)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1678478.  https://www.osti.gov/servlets/purl/1678478. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1678478,

  title        = {Materials Data on KIn(PO4)2 by Materials Project},

  
  abstractNote = {KIn(PO4)2 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 2.87–3.25 Å. In is bonded to six O atoms to form InO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.16–2.21 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 39–49°. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 39–43°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to two equivalent K, one In, and one P atom. In the second O site, O is bonded in a 1-coordinate geometry to one K, one In, and one P atom. In the third O site, O is bonded in a 2-coordinate geometry to one K, one In, and one P atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two equivalent K and one P atom. In the fifth O site, O is bonded in a 3-coordinate geometry to one K, one In, and one P atom. In the sixth O site, O is bonded in a 2-coordinate geometry to one K, one In, and one P atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one In and one P atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one K and one P atom.},

  doi          = {10.17188/1678478},

  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/10.17188/1678478

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