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Title: Materials Data on K4U(PO5)2 by Materials Project

Abstract

K4U(PO5)2 crystallizes in the tetragonal P4_2/nmc 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 2.75–3.02 Å. U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are two shorter (1.85 Å) and four longer (2.26 Å) U–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent UO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There is two shorter (1.53 Å) and two longer (1.59 Å) P–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent K1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one U6+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one U6+ atom.

Publication Date:
Other Number(s):
mp-559639
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; K4U(PO5)2; K-O-P-U
OSTI Identifier:
1270961
DOI:
https://doi.org/10.17188/1270961

Citation Formats

The Materials Project. Materials Data on K4U(PO5)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270961.
The Materials Project. Materials Data on K4U(PO5)2 by Materials Project. United States. doi:https://doi.org/10.17188/1270961
The Materials Project. 2020. "Materials Data on K4U(PO5)2 by Materials Project". United States. doi:https://doi.org/10.17188/1270961. https://www.osti.gov/servlets/purl/1270961. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1270961,
title = {Materials Data on K4U(PO5)2 by Materials Project},
author = {The Materials Project},
abstractNote = {K4U(PO5)2 crystallizes in the tetragonal P4_2/nmc 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 2.75–3.02 Å. U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are two shorter (1.85 Å) and four longer (2.26 Å) U–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent UO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There is two shorter (1.53 Å) and two longer (1.59 Å) P–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent K1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one U6+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one U6+ atom.},
doi = {10.17188/1270961},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}