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Title: Materials Data on K2U3(TeO7)2 by Materials Project

Abstract

K2U3(TeO7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with two equivalent UO6 octahedra, corners with four equivalent UO7 pentagonal bipyramids, and edges with two equivalent KO6 octahedra. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of K–O bond distances ranging from 2.77–2.91 Å. There are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one UO6 octahedra, corners with four equivalent KO6 octahedra, an edgeedge with one UO6 octahedra, and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 47–64°. There are a spread of U–O bond distances ranging from 1.84–2.49 Å. In the second U6+ site, U6+ is bonded to six O2- atoms to form distorted UO6 octahedra that share corners with four equivalent KO6 octahedra, corners with two equivalent UO7 pentagonal bipyramids, and edges with two equivalent UO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of U–O bond distances ranging from 1.86–2.33 Å. Te4+ ismore » bonded in a 3-coordinate geometry to three O2- atoms. There is one shorter (1.90 Å) and two longer (1.92 Å) Te–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one U6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one U6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one U6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three U6+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two U6+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one U6+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one U6+, and one Te4+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-11887
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(TeO7)2; K-O-Te-U
OSTI Identifier:
1188451
DOI:
10.17188/1188451

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on K2U3(TeO7)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1188451.
Persson, Kristin, & Project, Materials. Materials Data on K2U3(TeO7)2 by Materials Project. United States. doi:10.17188/1188451.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on K2U3(TeO7)2 by Materials Project". United States. doi:10.17188/1188451. https://www.osti.gov/servlets/purl/1188451. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1188451,
title = {Materials Data on K2U3(TeO7)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {K2U3(TeO7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with two equivalent UO6 octahedra, corners with four equivalent UO7 pentagonal bipyramids, and edges with two equivalent KO6 octahedra. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of K–O bond distances ranging from 2.77–2.91 Å. There are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one UO6 octahedra, corners with four equivalent KO6 octahedra, an edgeedge with one UO6 octahedra, and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 47–64°. There are a spread of U–O bond distances ranging from 1.84–2.49 Å. In the second U6+ site, U6+ is bonded to six O2- atoms to form distorted UO6 octahedra that share corners with four equivalent KO6 octahedra, corners with two equivalent UO7 pentagonal bipyramids, and edges with two equivalent UO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of U–O bond distances ranging from 1.86–2.33 Å. Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is one shorter (1.90 Å) and two longer (1.92 Å) Te–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one U6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one U6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one U6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three U6+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two U6+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one U6+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one U6+, and one Te4+ atom.},
doi = {10.17188/1188451},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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