Materials Data on Sr2CaCu2Bi2IO8 by Materials Project

doi:10.17188/1733157

Title: Materials Data on Sr2CaCu2Bi2IO8 by Materials Project

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Abstract

IBi2Sr2CaCu2O8 crystallizes in the orthorhombic Pmna space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–2.97 Å. Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.47 Å) and four longer (2.48 Å) Ca–O bond lengths. Cu+1.50+ is bonded to five O2- atoms to form distorted corner-sharing CuO5 square pyramids. There are four shorter (1.89 Å) and one longer (2.65 Å) Cu–O bond lengths. Bi4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.09–2.63 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Ca2+, and two equivalent Cu+1.50+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, three equivalent Bi4+, and one I1- atom. The O–I bond length is 3.54 Å. In the third O2- site, O2- is bonded in a 6-coordinatemore »« less

Authors:: The Materials Project

Publication Date:: Thu Apr 30 00:00:00 EDT 2020

Other Number(s):: mp-1209124

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; Sr2CaCu2Bi2IO8; Bi-Ca-Cu-I-O-Sr

OSTI Identifier:: 1733157

DOI:: https://doi.org/10.17188/1733157

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                    The Materials Project. Materials Data on Sr2CaCu2Bi2IO8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1733157.

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                    The Materials Project. Materials Data on Sr2CaCu2Bi2IO8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1733157

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                    The Materials Project. 2020.  
"Materials Data on Sr2CaCu2Bi2IO8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1733157.  https://www.osti.gov/servlets/purl/1733157. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1733157,

  title        = {Materials Data on Sr2CaCu2Bi2IO8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {IBi2Sr2CaCu2O8 crystallizes in the orthorhombic Pmna space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–2.97 Å. Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.47 Å) and four longer (2.48 Å) Ca–O bond lengths. Cu+1.50+ is bonded to five O2- atoms to form distorted corner-sharing CuO5 square pyramids. There are four shorter (1.89 Å) and one longer (2.65 Å) Cu–O bond lengths. Bi4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.09–2.63 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Ca2+, and two equivalent Cu+1.50+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, three equivalent Bi4+, and one I1- atom. The O–I bond length is 3.54 Å. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Sr2+, one Cu+1.50+, and one Bi4+ atom. In the fourth O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Ca2+, and two equivalent Cu+1.50+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°. I1- is bonded in a distorted linear geometry to two equivalent O2- atoms.},

  doi          = {10.17188/1733157},

  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/10.17188/1733157

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