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Title: Materials Data on K2CaPrO4 by Materials Project

Abstract

K2CaPrO4 is Caswellsilverite-derived structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with six equivalent CaO6 octahedra, edges with two equivalent CaO6 octahedra, edges with four equivalent PrO6 octahedra, and edges with six KO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are two shorter (2.80 Å) and four longer (2.84 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with six equivalent PrO6 octahedra, edges with two equivalent PrO6 octahedra, edges with four equivalent CaO6 octahedra, and edges with six KO6 octahedra. The corner-sharing octahedra tilt angles range from 11–12°. There are two shorter (2.83 Å) and four longer (2.85 Å) K–O bond lengths. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent KO6 octahedra, edges with two equivalent CaO6 octahedra, edges with four equivalent PrO6 octahedra, and edges with six KO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are two shorter (2.40more » Å) and four longer (2.45 Å) Ca–O bond lengths. Pr4+ is bonded to six O2- atoms to form PrO6 octahedra that share corners with six equivalent KO6 octahedra, edges with two equivalent PrO6 octahedra, edges with four equivalent CaO6 octahedra, and edges with six KO6 octahedra. The corner-sharing octahedra tilt angles range from 11–12°. There are two shorter (2.36 Å) and four longer (2.44 Å) Pr–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three K1+, two equivalent Ca2+, and one Pr4+ atom to form a mixture of edge and corner-sharing OK3Ca2Pr octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to three K1+, one Ca2+, and two equivalent Pr4+ atoms to form OK3CaPr2 octahedra that share corners with six equivalent OK3CaPr2 octahedra and edges with twelve OK3Ca2Pr octahedra. The corner-sharing octahedral tilt angles are 0°.« less

Publication Date:
Other Number(s):
mp-1223663
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; K2CaPrO4; Ca-K-O-Pr
OSTI Identifier:
1747056
DOI:
https://doi.org/10.17188/1747056

Citation Formats

The Materials Project. Materials Data on K2CaPrO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1747056.
The Materials Project. Materials Data on K2CaPrO4 by Materials Project. United States. doi:https://doi.org/10.17188/1747056
The Materials Project. 2020. "Materials Data on K2CaPrO4 by Materials Project". United States. doi:https://doi.org/10.17188/1747056. https://www.osti.gov/servlets/purl/1747056. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1747056,
title = {Materials Data on K2CaPrO4 by Materials Project},
author = {The Materials Project},
abstractNote = {K2CaPrO4 is Caswellsilverite-derived structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with six equivalent CaO6 octahedra, edges with two equivalent CaO6 octahedra, edges with four equivalent PrO6 octahedra, and edges with six KO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are two shorter (2.80 Å) and four longer (2.84 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with six equivalent PrO6 octahedra, edges with two equivalent PrO6 octahedra, edges with four equivalent CaO6 octahedra, and edges with six KO6 octahedra. The corner-sharing octahedra tilt angles range from 11–12°. There are two shorter (2.83 Å) and four longer (2.85 Å) K–O bond lengths. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent KO6 octahedra, edges with two equivalent CaO6 octahedra, edges with four equivalent PrO6 octahedra, and edges with six KO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are two shorter (2.40 Å) and four longer (2.45 Å) Ca–O bond lengths. Pr4+ is bonded to six O2- atoms to form PrO6 octahedra that share corners with six equivalent KO6 octahedra, edges with two equivalent PrO6 octahedra, edges with four equivalent CaO6 octahedra, and edges with six KO6 octahedra. The corner-sharing octahedra tilt angles range from 11–12°. There are two shorter (2.36 Å) and four longer (2.44 Å) Pr–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three K1+, two equivalent Ca2+, and one Pr4+ atom to form a mixture of edge and corner-sharing OK3Ca2Pr octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to three K1+, one Ca2+, and two equivalent Pr4+ atoms to form OK3CaPr2 octahedra that share corners with six equivalent OK3CaPr2 octahedra and edges with twelve OK3Ca2Pr octahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1747056},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}