Materials Data on Sr2YCu2BiPbO8 by Materials Project

doi:10.17188/1730632

Title: Materials Data on Sr2YCu2BiPbO8 by Materials Project

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Abstract

BiPbSr2YCu2O8 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two BiPbSr2YCu2O8 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.97 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.97 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 2.30–2.58 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are four shorter (1.92 Å) and one longer (2.49 Å) Cu–O bond lengths. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are four shorter (1.95 Å) and one longer (2.31 Å) Cu–O bond lengths. Pb2+ is bonded in a 5-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distancesmore »« less

Authors:: The Materials Project

Publication Date:: 2020-06-05

Other Number(s):: mp-1219942

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; Sr2YCu2BiPbO8; Bi-Cu-O-Pb-Sr-Y

OSTI Identifier:: 1730632

DOI:: https://doi.org/10.17188/1730632

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                    The Materials Project. Materials Data on Sr2YCu2BiPbO8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1730632.

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                    The Materials Project. Materials Data on Sr2YCu2BiPbO8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1730632

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                    The Materials Project. 2020.  
"Materials Data on Sr2YCu2BiPbO8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1730632.  https://www.osti.gov/servlets/purl/1730632. Pub date:Fri Jun 05 00:00:00 EDT 2020

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@article{osti_1730632,

  title        = {Materials Data on Sr2YCu2BiPbO8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BiPbSr2YCu2O8 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two BiPbSr2YCu2O8 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.97 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.97 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 2.30–2.58 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are four shorter (1.92 Å) and one longer (2.49 Å) Cu–O bond lengths. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are four shorter (1.95 Å) and one longer (2.31 Å) Cu–O bond lengths. Pb2+ is bonded in a 5-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.22–2.38 Å. Bi3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.14 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, two equivalent Y3+, and two Cu2+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, two equivalent Y3+, and two Cu2+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Cu2+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded to four Sr2+, one Cu2+, and one Pb2+ atom to form distorted corner-sharing OSr4CuPb octahedra. The corner-sharing octahedral tilt angles are 20°. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Sr2+, one Pb2+, and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Pb2+, and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, two equivalent Y3+, and two Cu2+ atoms. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, two equivalent Y3+, and two Cu2+ atoms.},

  doi          = {10.17188/1730632},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {6}

}

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DOI: https://doi.org/10.17188/1730632

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