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Title: Materials Data on K2U3(O5F4)2 by Materials Project

Abstract

K2U3(O5F4)2 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 9-coordinate geometry to five O and four F atoms. There are a spread of K–O bond distances ranging from 2.81–3.05 Å. There are two shorter (2.71 Å) and two longer (3.06 Å) K–F bond lengths. In the second K site, K is bonded to three O and four F atoms to form distorted KO3F4 pentagonal bipyramids that share corners with six UO2F5 pentagonal bipyramids. There are a spread of K–O bond distances ranging from 2.86–3.02 Å. There are two shorter (2.65 Å) and two longer (2.90 Å) K–F bond lengths. There are two inequivalent U sites. In the first U site, U is bonded to two O and five F atoms to form distorted UO2F5 pentagonal bipyramids that share corners with two equivalent KO3F4 pentagonal bipyramids and corners with four UO2F5 pentagonal bipyramids. There is one shorter (1.80 Å) and one longer (1.82 Å) U–O bond length. There are a spread of U–F bond distances ranging from 2.20–2.46 Å. In the second U site, U is bonded to three O and fourmore » F atoms to form distorted UO3F4 pentagonal bipyramids that share corners with two equivalent KO3F4 pentagonal bipyramids and corners with four equivalent UO2F5 pentagonal bipyramids. There are two shorter (1.81 Å) and one longer (2.45 Å) U–O bond lengths. All U–F bond lengths are 2.30 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one U atom. In the second O site, O is bonded in an L-shaped geometry to two K atoms. In the third O site, O is bonded in a bent 120 degrees geometry to two K atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to two K atoms. In the fifth O site, O is bonded in a single-bond geometry to one K and one U atom. In the sixth O site, O is bonded in a single-bond geometry to one U atom. In the seventh O site, O is bonded in a single-bond geometry to one U atom. There are four inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to two equivalent U atoms. In the second F site, F is bonded in a distorted trigonal planar geometry to two K and one U atom. In the third F site, F is bonded in a distorted bent 150 degrees geometry to one K and two U atoms. In the fourth F site, F is bonded in a distorted trigonal planar geometry to one K and two U atoms.« less

Publication Date:
Other Number(s):
mp-1199421
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; K2U3(O5F4)2; F-K-O-U
OSTI Identifier:
1653123
DOI:
https://doi.org/10.17188/1653123

Citation Formats

The Materials Project. Materials Data on K2U3(O5F4)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1653123.
The Materials Project. Materials Data on K2U3(O5F4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1653123
The Materials Project. 2019. "Materials Data on K2U3(O5F4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1653123. https://www.osti.gov/servlets/purl/1653123. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1653123,
title = {Materials Data on K2U3(O5F4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {K2U3(O5F4)2 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 9-coordinate geometry to five O and four F atoms. There are a spread of K–O bond distances ranging from 2.81–3.05 Å. There are two shorter (2.71 Å) and two longer (3.06 Å) K–F bond lengths. In the second K site, K is bonded to three O and four F atoms to form distorted KO3F4 pentagonal bipyramids that share corners with six UO2F5 pentagonal bipyramids. There are a spread of K–O bond distances ranging from 2.86–3.02 Å. There are two shorter (2.65 Å) and two longer (2.90 Å) K–F bond lengths. There are two inequivalent U sites. In the first U site, U is bonded to two O and five F atoms to form distorted UO2F5 pentagonal bipyramids that share corners with two equivalent KO3F4 pentagonal bipyramids and corners with four UO2F5 pentagonal bipyramids. There is one shorter (1.80 Å) and one longer (1.82 Å) U–O bond length. There are a spread of U–F bond distances ranging from 2.20–2.46 Å. In the second U site, U is bonded to three O and four F atoms to form distorted UO3F4 pentagonal bipyramids that share corners with two equivalent KO3F4 pentagonal bipyramids and corners with four equivalent UO2F5 pentagonal bipyramids. There are two shorter (1.81 Å) and one longer (2.45 Å) U–O bond lengths. All U–F bond lengths are 2.30 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one U atom. In the second O site, O is bonded in an L-shaped geometry to two K atoms. In the third O site, O is bonded in a bent 120 degrees geometry to two K atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to two K atoms. In the fifth O site, O is bonded in a single-bond geometry to one K and one U atom. In the sixth O site, O is bonded in a single-bond geometry to one U atom. In the seventh O site, O is bonded in a single-bond geometry to one U atom. There are four inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to two equivalent U atoms. In the second F site, F is bonded in a distorted trigonal planar geometry to two K and one U atom. In the third F site, F is bonded in a distorted bent 150 degrees geometry to one K and two U atoms. In the fourth F site, F is bonded in a distorted trigonal planar geometry to one K and two U atoms.},
doi = {10.17188/1653123},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}