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Title: Materials Data on Ba6Pr2Y(CuO2)12 by Materials Project

Abstract

Ba6Pr2Y(CuO2)12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.02 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.05 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.05 Å. Pr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.49 Å) and four longer (2.50 Å) Pr–O bond lengths. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.41–2.43 Å. There are six inequivalent Cu+2.08+ sites. In the first Cu+2.08+ site, Cu+2.08+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–1.96 Å. In the second Cu+2.08+ site, Cu+2.08+ is bonded in a square co-planarmore » geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–1.96 Å. In the third Cu+2.08+ site, Cu+2.08+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–1.96 Å. In the fourth Cu+2.08+ site, Cu+2.08+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.96–2.25 Å. In the fifth Cu+2.08+ site, Cu+2.08+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.96–2.25 Å. In the sixth Cu+2.08+ site, Cu+2.08+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.96–2.25 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two Ba2+ and three Cu+2.08+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two Ba2+ and three Cu+2.08+ atoms. In the third O2- site, O2- is bonded to four Ba2+ and two Cu+2.08+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. In the fourth O2- site, O2- is bonded to four Ba2+ and two Cu+2.08+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. In the fifth O2- site, O2- is bonded to four Ba2+ and two Cu+2.08+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Pr4+, one Y3+, and two Cu+2.08+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Pr4+, one Y3+, and two Cu+2.08+ atoms. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two equivalent Pr4+, and two Cu+2.08+ atoms. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, one Pr4+, one Y3+, and two Cu+2.08+ atoms. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two equivalent Pr4+, and two Cu+2.08+ atoms. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, one Pr4+, one Y3+, and two Cu+2.08+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1228207
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; Ba6Pr2Y(CuO2)12; Ba-Cu-O-Pr-Y
OSTI Identifier:
1741970
DOI:
https://doi.org/10.17188/1741970

Citation Formats

The Materials Project. Materials Data on Ba6Pr2Y(CuO2)12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1741970.
The Materials Project. Materials Data on Ba6Pr2Y(CuO2)12 by Materials Project. United States. doi:https://doi.org/10.17188/1741970
The Materials Project. 2020. "Materials Data on Ba6Pr2Y(CuO2)12 by Materials Project". United States. doi:https://doi.org/10.17188/1741970. https://www.osti.gov/servlets/purl/1741970. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1741970,
title = {Materials Data on Ba6Pr2Y(CuO2)12 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba6Pr2Y(CuO2)12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.02 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.05 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.05 Å. Pr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.49 Å) and four longer (2.50 Å) Pr–O bond lengths. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.41–2.43 Å. There are six inequivalent Cu+2.08+ sites. In the first Cu+2.08+ site, Cu+2.08+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–1.96 Å. In the second Cu+2.08+ site, Cu+2.08+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–1.96 Å. In the third Cu+2.08+ site, Cu+2.08+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–1.96 Å. In the fourth Cu+2.08+ site, Cu+2.08+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.96–2.25 Å. In the fifth Cu+2.08+ site, Cu+2.08+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.96–2.25 Å. In the sixth Cu+2.08+ site, Cu+2.08+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.96–2.25 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two Ba2+ and three Cu+2.08+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two Ba2+ and three Cu+2.08+ atoms. In the third O2- site, O2- is bonded to four Ba2+ and two Cu+2.08+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. In the fourth O2- site, O2- is bonded to four Ba2+ and two Cu+2.08+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. In the fifth O2- site, O2- is bonded to four Ba2+ and two Cu+2.08+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Pr4+, one Y3+, and two Cu+2.08+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Pr4+, one Y3+, and two Cu+2.08+ atoms. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two equivalent Pr4+, and two Cu+2.08+ atoms. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, one Pr4+, one Y3+, and two Cu+2.08+ atoms. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two equivalent Pr4+, and two Cu+2.08+ atoms. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, one Pr4+, one Y3+, and two Cu+2.08+ atoms.},
doi = {10.17188/1741970},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}