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Title: Materials Data on KSmPdO3 by Materials Project

Abstract

KSmPdO3 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 2.65–3.04 Å. Sm3+ is bonded to seven O2- atoms to form distorted edge-sharing SmO7 hexagonal pyramids. There are a spread of Sm–O bond distances ranging from 2.31–2.58 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 2.00–2.10 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent K1+, three equivalent Sm3+, and one Pd2+ atom to form distorted OK2Sm3Pd octahedra that share corners with five equivalent OK3Sm2Pd octahedra and edges with eight OK2Sm3Pd octahedra. The corner-sharing octahedra tilt angles range from 8–10°. In the second O2- site, O2- is bonded to three equivalent K1+, two equivalent Sm3+, and one Pd2+ atom to form a mixture of distorted edge and corner-sharing OK3Sm2Pd octahedra. The corner-sharing octahedra tilt angles range from 8–10°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent K1+, two equivalent Sm3+, and two equivalent Pd2+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-557232
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; KSmPdO3; K-O-Pd-Sm
OSTI Identifier:
1269747
DOI:
https://doi.org/10.17188/1269747

Citation Formats

The Materials Project. Materials Data on KSmPdO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269747.
The Materials Project. Materials Data on KSmPdO3 by Materials Project. United States. doi:https://doi.org/10.17188/1269747
The Materials Project. 2020. "Materials Data on KSmPdO3 by Materials Project". United States. doi:https://doi.org/10.17188/1269747. https://www.osti.gov/servlets/purl/1269747. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1269747,
title = {Materials Data on KSmPdO3 by Materials Project},
author = {The Materials Project},
abstractNote = {KSmPdO3 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 2.65–3.04 Å. Sm3+ is bonded to seven O2- atoms to form distorted edge-sharing SmO7 hexagonal pyramids. There are a spread of Sm–O bond distances ranging from 2.31–2.58 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 2.00–2.10 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent K1+, three equivalent Sm3+, and one Pd2+ atom to form distorted OK2Sm3Pd octahedra that share corners with five equivalent OK3Sm2Pd octahedra and edges with eight OK2Sm3Pd octahedra. The corner-sharing octahedra tilt angles range from 8–10°. In the second O2- site, O2- is bonded to three equivalent K1+, two equivalent Sm3+, and one Pd2+ atom to form a mixture of distorted edge and corner-sharing OK3Sm2Pd octahedra. The corner-sharing octahedra tilt angles range from 8–10°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent K1+, two equivalent Sm3+, and two equivalent Pd2+ atoms.},
doi = {10.17188/1269747},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}