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Title: Materials Data on CaU3Ti8O24 by Materials Project

Abstract

CaU3Ti8O24 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with eight TiO6 octahedra and edges with two equivalent UO6 octahedra. The corner-sharing octahedra tilt angles range from 44–67°. There are a spread of Ca–O bond distances ranging from 2.31–2.40 Å. There are two inequivalent U+4.67+ sites. In the first U+4.67+ site, U+4.67+ is bonded to six O2- atoms to form UO6 octahedra that share corners with eight TiO6 octahedra, an edgeedge with one CaO6 octahedra, and an edgeedge with one UO6 octahedra. The corner-sharing octahedra tilt angles range from 37–62°. There are a spread of U–O bond distances ranging from 2.16–2.26 Å. In the second U+4.67+ site, U+4.67+ is bonded to six O2- atoms to form distorted UO6 octahedra that share corners with eight TiO6 octahedra and edges with two equivalent UO6 octahedra. The corner-sharing octahedra tilt angles range from 41–63°. There are two shorter (2.18 Å) and four longer (2.29 Å) U–O bond lengths. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner withmore » one CaO6 octahedra, corners with two TiO6 octahedra, corners with three UO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 28–63°. There are a spread of Ti–O bond distances ranging from 1.92–2.11 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one CaO6 octahedra, corners with two TiO6 octahedra, corners with three UO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–67°. There are a spread of Ti–O bond distances ranging from 1.83–2.18 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one CaO6 octahedra, corners with two TiO6 octahedra, corners with three UO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 28–63°. There are a spread of Ti–O bond distances ranging from 1.81–2.15 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one CaO6 octahedra, corners with two TiO6 octahedra, corners with three UO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–66°. There are a spread of Ti–O bond distances ranging from 1.84–2.18 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one U+4.67+ and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one U+4.67+ and two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one U+4.67+ and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two U+4.67+ and one Ti4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+, one U+4.67+, and one Ti4+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two U+4.67+ and one Ti4+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+, one U+4.67+, and one Ti4+ atom.« less

Publication Date:
Other Number(s):
mp-1227253
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; CaU3Ti8O24; Ca-O-Ti-U
OSTI Identifier:
1724830
DOI:
https://doi.org/10.17188/1724830

Citation Formats

The Materials Project. Materials Data on CaU3Ti8O24 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1724830.
The Materials Project. Materials Data on CaU3Ti8O24 by Materials Project. United States. doi:https://doi.org/10.17188/1724830
The Materials Project. 2020. "Materials Data on CaU3Ti8O24 by Materials Project". United States. doi:https://doi.org/10.17188/1724830. https://www.osti.gov/servlets/purl/1724830. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1724830,
title = {Materials Data on CaU3Ti8O24 by Materials Project},
author = {The Materials Project},
abstractNote = {CaU3Ti8O24 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with eight TiO6 octahedra and edges with two equivalent UO6 octahedra. The corner-sharing octahedra tilt angles range from 44–67°. There are a spread of Ca–O bond distances ranging from 2.31–2.40 Å. There are two inequivalent U+4.67+ sites. In the first U+4.67+ site, U+4.67+ is bonded to six O2- atoms to form UO6 octahedra that share corners with eight TiO6 octahedra, an edgeedge with one CaO6 octahedra, and an edgeedge with one UO6 octahedra. The corner-sharing octahedra tilt angles range from 37–62°. There are a spread of U–O bond distances ranging from 2.16–2.26 Å. In the second U+4.67+ site, U+4.67+ is bonded to six O2- atoms to form distorted UO6 octahedra that share corners with eight TiO6 octahedra and edges with two equivalent UO6 octahedra. The corner-sharing octahedra tilt angles range from 41–63°. There are two shorter (2.18 Å) and four longer (2.29 Å) U–O bond lengths. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one CaO6 octahedra, corners with two TiO6 octahedra, corners with three UO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 28–63°. There are a spread of Ti–O bond distances ranging from 1.92–2.11 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one CaO6 octahedra, corners with two TiO6 octahedra, corners with three UO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–67°. There are a spread of Ti–O bond distances ranging from 1.83–2.18 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one CaO6 octahedra, corners with two TiO6 octahedra, corners with three UO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 28–63°. There are a spread of Ti–O bond distances ranging from 1.81–2.15 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one CaO6 octahedra, corners with two TiO6 octahedra, corners with three UO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–66°. There are a spread of Ti–O bond distances ranging from 1.84–2.18 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one U+4.67+ and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one U+4.67+ and two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one U+4.67+ and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two U+4.67+ and one Ti4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+, one U+4.67+, and one Ti4+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two U+4.67+ and one Ti4+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+, one U+4.67+, and one Ti4+ atom.},
doi = {10.17188/1724830},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}