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Title: Materials Data on Ba8CaY2U4O24 by Materials Project

Abstract

Ba8CaU4Y2O24 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are eight inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, a faceface with one CaO6 octahedra, faces with two equivalent YO6 octahedra, and faces with four UO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.94–3.34 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, a faceface with one CaO6 octahedra, faces with two equivalent YO6 octahedra, and faces with four UO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.95–3.29 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, a faceface with one CaO6 octahedra, faces with two equivalent YO6 octahedra, and faces with four UO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.90–3.37 Å. In the fourth Ba2+ site, Ba2+more » is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, a faceface with one CaO6 octahedra, faces with two equivalent YO6 octahedra, and faces with four UO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.94–3.30 Å. In the fifth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, a faceface with one CaO6 octahedra, faces with two equivalent YO6 octahedra, and faces with four UO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.97–3.28 Å. In the sixth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, a faceface with one CaO6 octahedra, faces with two equivalent YO6 octahedra, and faces with four UO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.88–3.39 Å. In the seventh Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, a faceface with one CaO6 octahedra, faces with two equivalent YO6 octahedra, and faces with four UO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.96–3.24 Å. In the eighth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, a faceface with one CaO6 octahedra, faces with two equivalent YO6 octahedra, and faces with four UO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.90–3.34 Å. There are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six UO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.30 Å) and two longer (2.33 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six UO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.30 Å) and two longer (2.32 Å) Ca–O bond lengths. In the third Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six UO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are four shorter (2.31 Å) and two longer (2.33 Å) Ca–O bond lengths. In the fourth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six UO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are four shorter (2.29 Å) and two longer (2.31 Å) Ca–O bond lengths. There are six inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share a cornercorner with one CaO6 octahedra, corners with four equivalent YO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of U–O bond distances ranging from 2.01–2.14 Å. In the second U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share a cornercorner with one CaO6 octahedra, corners with four equivalent YO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of U–O bond distances ranging from 2.02–2.13 Å. In the third U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two CaO6 octahedra, corners with two equivalent YO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of U–O bond distances ranging from 2.02–2.16 Å. In the fourth U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share a cornercorner with one CaO6 octahedra, corners with four equivalent YO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.03 Å) and four longer (2.12 Å) U–O bond lengths. In the fifth U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two CaO6 octahedra, corners with two equivalent YO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of U–O bond distances ranging from 2.02–2.16 Å. In the sixth U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share a cornercorner with one CaO6 octahedra, corners with four equivalent YO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are two shorter (2.02 Å) and four longer (2.13 Å) U–O bond lengths. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six UO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Y–O bond distances ranging from 2.24–2.26 Å. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one U6+, and one Y3+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ca2+, and one U6+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one U6+, and one Y3+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one U6+, and one Y3+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ca2+, and one U6+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one U6+, and one Y3+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one U6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one U6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one U6+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ca2+, and one U6+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one U6+, and one Y3+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one U6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one U6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ca2+, and one U6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ca2+, and one U6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one U6+, and one Y3+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one U6+ atom. In the eighteenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ca2+, and one U6+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one U6+ atom. In the twentieth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ca2+, and one U6+ atom. In the twenty-first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ca2+, and one U6+ atom. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one U6+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-667498
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Ba8CaY2U4O24; Ba-Ca-O-U-Y
OSTI Identifier:
1281546
DOI:
https://doi.org/10.17188/1281546

Citation Formats

The Materials Project. Materials Data on Ba8CaY2U4O24 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1281546.
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The Materials Project. Materials Data on Ba8CaY2U4O24 by Materials Project. United States. doi:https://doi.org/10.17188/1281546
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The Materials Project. 2020. "Materials Data on Ba8CaY2U4O24 by Materials Project". United States. doi:https://doi.org/10.17188/1281546. https://www.osti.gov/servlets/purl/1281546. Pub date:Fri May 29 00:00:00 EDT 2020
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@article{osti_1281546,
title = {Materials Data on Ba8CaY2U4O24 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba8CaU4Y2O24 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are eight inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, a faceface with one CaO6 octahedra, faces with two equivalent YO6 octahedra, and faces with four UO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.94–3.34 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, a faceface with one CaO6 octahedra, faces with two equivalent YO6 octahedra, and faces with four UO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.95–3.29 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, a faceface with one CaO6 octahedra, faces with two equivalent YO6 octahedra, and faces with four UO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.90–3.37 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, a faceface with one CaO6 octahedra, faces with two equivalent YO6 octahedra, and faces with four UO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.94–3.30 Å. In the fifth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, a faceface with one CaO6 octahedra, faces with two equivalent YO6 octahedra, and faces with four UO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.97–3.28 Å. In the sixth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, a faceface with one CaO6 octahedra, faces with two equivalent YO6 octahedra, and faces with four UO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.88–3.39 Å. In the seventh Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, a faceface with one CaO6 octahedra, faces with two equivalent YO6 octahedra, and faces with four UO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.96–3.24 Å. In the eighth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, a faceface with one CaO6 octahedra, faces with two equivalent YO6 octahedra, and faces with four UO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.90–3.34 Å. There are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six UO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.30 Å) and two longer (2.33 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six UO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.30 Å) and two longer (2.32 Å) Ca–O bond lengths. In the third Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six UO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are four shorter (2.31 Å) and two longer (2.33 Å) Ca–O bond lengths. In the fourth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six UO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are four shorter (2.29 Å) and two longer (2.31 Å) Ca–O bond lengths. There are six inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share a cornercorner with one CaO6 octahedra, corners with four equivalent YO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of U–O bond distances ranging from 2.01–2.14 Å. In the second U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share a cornercorner with one CaO6 octahedra, corners with four equivalent YO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of U–O bond distances ranging from 2.02–2.13 Å. In the third U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two CaO6 octahedra, corners with two equivalent YO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of U–O bond distances ranging from 2.02–2.16 Å. In the fourth U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share a cornercorner with one CaO6 octahedra, corners with four equivalent YO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.03 Å) and four longer (2.12 Å) U–O bond lengths. In the fifth U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two CaO6 octahedra, corners with two equivalent YO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of U–O bond distances ranging from 2.02–2.16 Å. In the sixth U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share a cornercorner with one CaO6 octahedra, corners with four equivalent YO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are two shorter (2.02 Å) and four longer (2.13 Å) U–O bond lengths. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six UO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Y–O bond distances ranging from 2.24–2.26 Å. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one U6+, and one Y3+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ca2+, and one U6+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one U6+, and one Y3+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one U6+, and one Y3+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ca2+, and one U6+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one U6+, and one Y3+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one U6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one U6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one U6+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ca2+, and one U6+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one U6+, and one Y3+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one U6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one U6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ca2+, and one U6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ca2+, and one U6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one U6+, and one Y3+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one U6+ atom. In the eighteenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ca2+, and one U6+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one U6+ atom. In the twentieth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ca2+, and one U6+ atom. In the twenty-first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ca2+, and one U6+ atom. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one U6+ atom.},
doi = {10.17188/1281546},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}
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DOI: https://doi.org/10.17188/1281546
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