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Title: Materials Data on K3BaPCO7 by Materials Project

Abstract

K3BaCPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.01 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.66–3.26 Å. Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.58–2.82 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.31 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.56 Å) and one longer (1.57 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+, one Ba2+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bondmore » geometry to three K1+, one Ba2+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+, one Ba2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to two equivalent K1+, one Ba2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Ba2+, and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-756876
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; K3BaPCO7; Ba-C-K-O-P
OSTI Identifier:
1290649
DOI:
https://doi.org/10.17188/1290649

Citation Formats

The Materials Project. Materials Data on K3BaPCO7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1290649.
The Materials Project. Materials Data on K3BaPCO7 by Materials Project. United States. doi:https://doi.org/10.17188/1290649
The Materials Project. 2020. "Materials Data on K3BaPCO7 by Materials Project". United States. doi:https://doi.org/10.17188/1290649. https://www.osti.gov/servlets/purl/1290649. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1290649,
title = {Materials Data on K3BaPCO7 by Materials Project},
author = {The Materials Project},
abstractNote = {K3BaCPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.01 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.66–3.26 Å. Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.58–2.82 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.31 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.56 Å) and one longer (1.57 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+, one Ba2+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three K1+, one Ba2+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+, one Ba2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to two equivalent K1+, one Ba2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Ba2+, and one P5+ atom.},
doi = {10.17188/1290649},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}