Materials Data on KNdPdO3 by Materials Project

doi:10.17188/1270516

Title: Materials Data on KNdPdO3 by Materials Project

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Abstract

KNdPdO3 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 2.68–3.04 Å. Nd3+ is bonded to seven O2- atoms to form distorted edge-sharing NdO7 hexagonal pyramids. There are a spread of Nd–O bond distances ranging from 2.35–2.61 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 2.01–2.10 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent K1+, two equivalent Nd3+, and one Pd2+ atom to form distorted OK3Nd2Pd octahedra that share corners with five equivalent OK2Nd3Pd octahedra and edges with eight OK3Nd2Pd octahedra. The corner-sharing octahedra tilt angles range from 7–9°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent K1+, two equivalent Nd3+, and two equivalent Pd2+ atoms. In the third O2- site, O2- is bonded to two equivalent K1+, three equivalent Nd3+, and one Pd2+ atom to form a mixture of distorted edge and corner-sharing OK2Nd3Pd octahedra. The corner-sharing octahedra tilt angles range from 7–9°.

Authors:: The Materials Project

Publication Date:: Thu Jul 16 00:00:00 EDT 2020

Other Number(s):: mp-558831

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; KNdPdO3; K-Nd-O-Pd

OSTI Identifier:: 1270516

DOI:: https://doi.org/10.17188/1270516

Citation Formats


                    The Materials Project. Materials Data on KNdPdO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1270516.

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                    The Materials Project. Materials Data on KNdPdO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1270516

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                    The Materials Project. 2020.  
"Materials Data on KNdPdO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1270516.  https://www.osti.gov/servlets/purl/1270516. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1270516,

  title        = {Materials Data on KNdPdO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {KNdPdO3 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 2.68–3.04 Å. Nd3+ is bonded to seven O2- atoms to form distorted edge-sharing NdO7 hexagonal pyramids. There are a spread of Nd–O bond distances ranging from 2.35–2.61 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 2.01–2.10 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent K1+, two equivalent Nd3+, and one Pd2+ atom to form distorted OK3Nd2Pd octahedra that share corners with five equivalent OK2Nd3Pd octahedra and edges with eight OK3Nd2Pd octahedra. The corner-sharing octahedra tilt angles range from 7–9°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent K1+, two equivalent Nd3+, and two equivalent Pd2+ atoms. In the third O2- site, O2- is bonded to two equivalent K1+, three equivalent Nd3+, and one Pd2+ atom to form a mixture of distorted edge and corner-sharing OK2Nd3Pd octahedra. The corner-sharing octahedra tilt angles range from 7–9°.},

  doi          = {10.17188/1270516},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 16 00:00:00 EDT 2020},

  month        = {Thu Jul 16 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1270516

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