Materials Data on KLaPdO3 by Materials Project

doi:10.17188/1269368

Title: Materials Data on KLaPdO3 by Materials Project

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Abstract

KLaPdO3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.04 Å. La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.66 Å. Pd2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Pd–O bond distances ranging from 2.03–2.10 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent K1+, two equivalent La3+, and one Pd2+ atom to form distorted OK3La2Pd octahedra that share corners with five equivalent OK2La3Pd octahedra and edges with eight OK3La2Pd octahedra. The corner-sharing octahedra tilt angles range from 6–8°. In the second O2- site, O2- is bonded to two equivalent K1+, three equivalent La3+, and one Pd2+ atom to form a mixture of distorted corner and edge-sharing OK2La3Pd octahedra. The corner-sharing octahedra tilt angles range from 6–8°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent K1+, two equivalent La3+, and two equivalent Pd2+ atoms.

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-556475

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; KLaPdO3; K-La-O-Pd

OSTI Identifier:: 1269368

DOI:: https://doi.org/10.17188/1269368

Citation Formats


                    The Materials Project. Materials Data on KLaPdO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1269368.

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                    The Materials Project. Materials Data on KLaPdO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1269368

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                    The Materials Project. 2020.  
"Materials Data on KLaPdO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1269368.  https://www.osti.gov/servlets/purl/1269368. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1269368,

  title        = {Materials Data on KLaPdO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {KLaPdO3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.04 Å. La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.66 Å. Pd2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Pd–O bond distances ranging from 2.03–2.10 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent K1+, two equivalent La3+, and one Pd2+ atom to form distorted OK3La2Pd octahedra that share corners with five equivalent OK2La3Pd octahedra and edges with eight OK3La2Pd octahedra. The corner-sharing octahedra tilt angles range from 6–8°. In the second O2- site, O2- is bonded to two equivalent K1+, three equivalent La3+, and one Pd2+ atom to form a mixture of distorted corner and edge-sharing OK2La3Pd octahedra. The corner-sharing octahedra tilt angles range from 6–8°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent K1+, two equivalent La3+, and two equivalent Pd2+ atoms.},

  doi          = {10.17188/1269368},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1269368

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