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Title: Materials Data on Ba6YTl3(Cu2O7)3 by Materials Project

Abstract

Ba6YTl3(Cu2O7)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.07 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.05 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.05 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.07 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.06 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.04 Å. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There aremore » a spread of Y–O bond distances ranging from 2.35–2.38 Å. There are six inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.83–2.07 Å. In the second Cu3+ site, Cu3+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.84–2.07 Å. In the third Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–1.90 Å. In the fourth Cu3+ site, Cu3+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.83–2.07 Å. In the fifth Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.84–1.90 Å. In the sixth Cu3+ site, Cu3+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–2.06 Å. There are three inequivalent Tl3+ sites. In the first Tl3+ site, Tl3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TlO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Tl–O bond distances ranging from 2.09–2.71 Å. In the second Tl3+ site, Tl3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TlO6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Tl–O bond distances ranging from 2.10–2.79 Å. In the third Tl3+ site, Tl3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TlO6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Tl–O bond distances ranging from 2.06–2.83 Å. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Tl3+ atom. In the second O2- site, O2- is bonded to four Ba2+ and one Tl3+ atom to form distorted OBa4Tl trigonal bipyramids that share a cornercorner with one OBa4Tl trigonal bipyramid, edges with four OBa2Tl4 octahedra, and edges with two equivalent OBa4Tl trigonal bipyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Tl3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Ba2+, one Y3+, and two equivalent Cu3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Ba2+, one Y3+, and two equivalent Cu3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ba2+ and two equivalent Cu3+ atoms. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Ba2+, two equivalent Y3+, and two Cu3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two Cu3+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two Cu3+ atoms. In the tenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Ba2+, two equivalent Y3+, and two Cu3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two Cu3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two Cu3+ atoms. In the thirteenth O2- site, O2- is bonded to two Ba2+ and four Tl3+ atoms to form OBa2Tl4 octahedra that share corners with four OBa2Tl4 octahedra, edges with four OBa2Tl4 octahedra, and edges with four OBa4Tl trigonal bipyramids. The corner-sharing octahedra tilt angles range from 1–7°. In the fourteenth O2- site, O2- is bonded to two Ba2+ and four Tl3+ atoms to form OBa2Tl4 octahedra that share corners with four OBa2Tl4 octahedra, edges with four OBa2Tl4 octahedra, and edges with four OBa4Tl trigonal bipyramids. The corner-sharing octahedra tilt angles range from 1–7°. In the fifteenth O2- site, O2- is bonded to two Ba2+ and four Tl3+ atoms to form a mixture of edge and corner-sharing OBa2Tl4 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ba2+, one Y3+, and two equivalent Cu3+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ba2+, one Y3+, and two equivalent Cu3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ba2+ and two equivalent Cu3+ atoms. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Tl3+ atom. In the twentieth O2- site, O2- is bonded to four Ba2+ and one Tl3+ atom to form distorted OBa4Tl trigonal bipyramids that share a cornercorner with one OBa4Tl trigonal bipyramid, edges with four OBa2Tl4 octahedra, and edges with two equivalent OBa4Tl trigonal bipyramids. In the twenty-first O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Tl3+ atom.« less

Authors:
Publication Date:
Other Number(s):
mvc-13160
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; Ba6YTl3(Cu2O7)3; Ba-Cu-O-Tl-Y
OSTI Identifier:
1318795
DOI:
https://doi.org/10.17188/1318795

Citation Formats

The Materials Project. Materials Data on Ba6YTl3(Cu2O7)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1318795.
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The Materials Project. Materials Data on Ba6YTl3(Cu2O7)3 by Materials Project. United States. doi:https://doi.org/10.17188/1318795
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The Materials Project. 2020. "Materials Data on Ba6YTl3(Cu2O7)3 by Materials Project". United States. doi:https://doi.org/10.17188/1318795. https://www.osti.gov/servlets/purl/1318795. Pub date:Thu Apr 30 00:00:00 EDT 2020
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@article{osti_1318795,
title = {Materials Data on Ba6YTl3(Cu2O7)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba6YTl3(Cu2O7)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.07 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.05 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.05 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.07 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.06 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.04 Å. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.35–2.38 Å. There are six inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.83–2.07 Å. In the second Cu3+ site, Cu3+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.84–2.07 Å. In the third Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–1.90 Å. In the fourth Cu3+ site, Cu3+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.83–2.07 Å. In the fifth Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.84–1.90 Å. In the sixth Cu3+ site, Cu3+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–2.06 Å. There are three inequivalent Tl3+ sites. In the first Tl3+ site, Tl3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TlO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Tl–O bond distances ranging from 2.09–2.71 Å. In the second Tl3+ site, Tl3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TlO6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Tl–O bond distances ranging from 2.10–2.79 Å. In the third Tl3+ site, Tl3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TlO6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Tl–O bond distances ranging from 2.06–2.83 Å. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Tl3+ atom. In the second O2- site, O2- is bonded to four Ba2+ and one Tl3+ atom to form distorted OBa4Tl trigonal bipyramids that share a cornercorner with one OBa4Tl trigonal bipyramid, edges with four OBa2Tl4 octahedra, and edges with two equivalent OBa4Tl trigonal bipyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Tl3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Ba2+, one Y3+, and two equivalent Cu3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Ba2+, one Y3+, and two equivalent Cu3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ba2+ and two equivalent Cu3+ atoms. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Ba2+, two equivalent Y3+, and two Cu3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two Cu3+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two Cu3+ atoms. In the tenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Ba2+, two equivalent Y3+, and two Cu3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two Cu3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two Cu3+ atoms. In the thirteenth O2- site, O2- is bonded to two Ba2+ and four Tl3+ atoms to form OBa2Tl4 octahedra that share corners with four OBa2Tl4 octahedra, edges with four OBa2Tl4 octahedra, and edges with four OBa4Tl trigonal bipyramids. The corner-sharing octahedra tilt angles range from 1–7°. In the fourteenth O2- site, O2- is bonded to two Ba2+ and four Tl3+ atoms to form OBa2Tl4 octahedra that share corners with four OBa2Tl4 octahedra, edges with four OBa2Tl4 octahedra, and edges with four OBa4Tl trigonal bipyramids. The corner-sharing octahedra tilt angles range from 1–7°. In the fifteenth O2- site, O2- is bonded to two Ba2+ and four Tl3+ atoms to form a mixture of edge and corner-sharing OBa2Tl4 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ba2+, one Y3+, and two equivalent Cu3+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ba2+, one Y3+, and two equivalent Cu3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ba2+ and two equivalent Cu3+ atoms. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Tl3+ atom. In the twentieth O2- site, O2- is bonded to four Ba2+ and one Tl3+ atom to form distorted OBa4Tl trigonal bipyramids that share a cornercorner with one OBa4Tl trigonal bipyramid, edges with four OBa2Tl4 octahedra, and edges with two equivalent OBa4Tl trigonal bipyramids. In the twenty-first O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Tl3+ atom.},
doi = {10.17188/1318795},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Apr 30 00:00:00 EDT 2020},
month = {Thu Apr 30 00:00:00 EDT 2020}
}
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DOI: https://doi.org/10.17188/1318795
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