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Title: Materials Data on Zr3U7O20 by Materials Project

Abstract

U7Zr3O20 is Fluorite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent U4+ sites. In the first U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.30–2.35 Å. In the second U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.31–2.36 Å. In the third U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.31–2.35 Å. In the fourth U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.32–2.37 Å. In the fifth U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.31–2.38 Å. In the sixth U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.32–2.38 Å. In the seventh U4+more » site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.30–2.35 Å. There are three inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.25–2.29 Å. In the second Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.24–2.33 Å. In the third Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.25–2.30 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded to two U4+ and two equivalent Zr4+ atoms to form a mixture of edge and corner-sharing OZr2U2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent U4+ and two Zr4+ atoms to form a mixture of edge and corner-sharing OZr2U2 tetrahedra. In the third O2- site, O2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the fourth O2- site, O2- is bonded to three U4+ and one Zr4+ atom to form a mixture of edge and corner-sharing OZrU3 tetrahedra. In the fifth O2- site, O2- is bonded to two equivalent U4+ and two Zr4+ atoms to form a mixture of edge and corner-sharing OZr2U2 tetrahedra. In the sixth O2- site, O2- is bonded to two U4+ and two equivalent Zr4+ atoms to form a mixture of edge and corner-sharing OZr2U2 tetrahedra. In the seventh O2- site, O2- is bonded to two U4+ and two equivalent Zr4+ atoms to form a mixture of edge and corner-sharing OZr2U2 tetrahedra. In the eighth O2- site, O2- is bonded to three U4+ and one Zr4+ atom to form OZrU3 tetrahedra that share corners with sixteen OU4 tetrahedra and edges with six OZrU3 tetrahedra. In the ninth O2- site, O2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the tenth O2- site, O2- is bonded to four U4+ atoms to form OU4 tetrahedra that share corners with sixteen OU4 tetrahedra and edges with six OZrU3 tetrahedra. In the eleventh O2- site, O2- is bonded to three U4+ and one Zr4+ atom to form OZrU3 tetrahedra that share corners with sixteen OU4 tetrahedra and edges with six OZrU3 tetrahedra. In the twelfth O2- site, O2- is bonded to two U4+ and two equivalent Zr4+ atoms to form a mixture of edge and corner-sharing OZr2U2 tetrahedra. In the thirteenth O2- site, O2- is bonded to three U4+ and one Zr4+ atom to form a mixture of edge and corner-sharing OZrU3 tetrahedra. In the fourteenth O2- site, O2- is bonded to two U4+ and two equivalent Zr4+ atoms to form OZr2U2 tetrahedra that share corners with sixteen OU4 tetrahedra and edges with six OZrU3 tetrahedra. In the fifteenth O2- site, O2- is bonded to three U4+ and one Zr4+ atom to form OZrU3 tetrahedra that share corners with sixteen OZr2U2 tetrahedra and edges with six OU4 tetrahedra. In the sixteenth O2- site, O2- is bonded to three U4+ and one Zr4+ atom to form OZrU3 tetrahedra that share corners with sixteen OU4 tetrahedra and edges with six OZrU3 tetrahedra. In the seventeenth O2- site, O2- is bonded to three U4+ and one Zr4+ atom to form a mixture of edge and corner-sharing OZrU3 tetrahedra. In the eighteenth O2- site, O2- is bonded to two U4+ and two equivalent Zr4+ atoms to form OZr2U2 tetrahedra that share corners with sixteen OZr2U2 tetrahedra and edges with six OZrU3 tetrahedra. In the nineteenth O2- site, O2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the twentieth O2- site, O2- is bonded to three U4+ and one Zr4+ atom to form OZrU3 tetrahedra that share corners with sixteen OZr2U2 tetrahedra and edges with six OZrU3 tetrahedra.« less

Publication Date:
Other Number(s):
mp-766007
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; Zr3U7O20; O-U-Zr
OSTI Identifier:
1296487
DOI:
10.17188/1296487

Citation Formats

The Materials Project. Materials Data on Zr3U7O20 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1296487.
The Materials Project. Materials Data on Zr3U7O20 by Materials Project. United States. doi:10.17188/1296487.
The Materials Project. 2020. "Materials Data on Zr3U7O20 by Materials Project". United States. doi:10.17188/1296487. https://www.osti.gov/servlets/purl/1296487. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1296487,
title = {Materials Data on Zr3U7O20 by Materials Project},
author = {The Materials Project},
abstractNote = {U7Zr3O20 is Fluorite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent U4+ sites. In the first U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.30–2.35 Å. In the second U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.31–2.36 Å. In the third U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.31–2.35 Å. In the fourth U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.32–2.37 Å. In the fifth U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.31–2.38 Å. In the sixth U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.32–2.38 Å. In the seventh U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.30–2.35 Å. There are three inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.25–2.29 Å. In the second Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.24–2.33 Å. In the third Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.25–2.30 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded to two U4+ and two equivalent Zr4+ atoms to form a mixture of edge and corner-sharing OZr2U2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent U4+ and two Zr4+ atoms to form a mixture of edge and corner-sharing OZr2U2 tetrahedra. In the third O2- site, O2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the fourth O2- site, O2- is bonded to three U4+ and one Zr4+ atom to form a mixture of edge and corner-sharing OZrU3 tetrahedra. In the fifth O2- site, O2- is bonded to two equivalent U4+ and two Zr4+ atoms to form a mixture of edge and corner-sharing OZr2U2 tetrahedra. In the sixth O2- site, O2- is bonded to two U4+ and two equivalent Zr4+ atoms to form a mixture of edge and corner-sharing OZr2U2 tetrahedra. In the seventh O2- site, O2- is bonded to two U4+ and two equivalent Zr4+ atoms to form a mixture of edge and corner-sharing OZr2U2 tetrahedra. In the eighth O2- site, O2- is bonded to three U4+ and one Zr4+ atom to form OZrU3 tetrahedra that share corners with sixteen OU4 tetrahedra and edges with six OZrU3 tetrahedra. In the ninth O2- site, O2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the tenth O2- site, O2- is bonded to four U4+ atoms to form OU4 tetrahedra that share corners with sixteen OU4 tetrahedra and edges with six OZrU3 tetrahedra. In the eleventh O2- site, O2- is bonded to three U4+ and one Zr4+ atom to form OZrU3 tetrahedra that share corners with sixteen OU4 tetrahedra and edges with six OZrU3 tetrahedra. In the twelfth O2- site, O2- is bonded to two U4+ and two equivalent Zr4+ atoms to form a mixture of edge and corner-sharing OZr2U2 tetrahedra. In the thirteenth O2- site, O2- is bonded to three U4+ and one Zr4+ atom to form a mixture of edge and corner-sharing OZrU3 tetrahedra. In the fourteenth O2- site, O2- is bonded to two U4+ and two equivalent Zr4+ atoms to form OZr2U2 tetrahedra that share corners with sixteen OU4 tetrahedra and edges with six OZrU3 tetrahedra. In the fifteenth O2- site, O2- is bonded to three U4+ and one Zr4+ atom to form OZrU3 tetrahedra that share corners with sixteen OZr2U2 tetrahedra and edges with six OU4 tetrahedra. In the sixteenth O2- site, O2- is bonded to three U4+ and one Zr4+ atom to form OZrU3 tetrahedra that share corners with sixteen OU4 tetrahedra and edges with six OZrU3 tetrahedra. In the seventeenth O2- site, O2- is bonded to three U4+ and one Zr4+ atom to form a mixture of edge and corner-sharing OZrU3 tetrahedra. In the eighteenth O2- site, O2- is bonded to two U4+ and two equivalent Zr4+ atoms to form OZr2U2 tetrahedra that share corners with sixteen OZr2U2 tetrahedra and edges with six OZrU3 tetrahedra. In the nineteenth O2- site, O2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the twentieth O2- site, O2- is bonded to three U4+ and one Zr4+ atom to form OZrU3 tetrahedra that share corners with sixteen OZr2U2 tetrahedra and edges with six OZrU3 tetrahedra.},
doi = {10.17188/1296487},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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