Materials Data on CaTi2PbO6 by Materials Project

doi:10.17188/1684331

Title: Materials Data on CaTi2PbO6 by Materials Project

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Abstract

CaTi2PbO6 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.64 Å. Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.77–1.99 Å. Pb2+ is bonded in a 10-coordinate geometry to four O2- atoms. There are two shorter (2.41 Å) and two longer (2.50 Å) Pb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ca2+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two equivalent Ti4+, and one Pb2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ti4+ and two equivalent Pb2+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Ti4+ atoms.

Authors:: The Materials Project

Publication Date:: Sun Jan 13 00:00:00 EST 2019

Other Number(s):: mp-1228014

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; CaTi2PbO6; Ca-O-Pb-Ti

OSTI Identifier:: 1684331

DOI:: https://doi.org/10.17188/1684331

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                    The Materials Project. Materials Data on CaTi2PbO6 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1684331.

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                    The Materials Project. Materials Data on CaTi2PbO6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1684331

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                    The Materials Project. 2019.  
"Materials Data on CaTi2PbO6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1684331.  https://www.osti.gov/servlets/purl/1684331. Pub date:Sun Jan 13 00:00:00 EST 2019

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@article{osti_1684331,

  title        = {Materials Data on CaTi2PbO6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CaTi2PbO6 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.64 Å. Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.77–1.99 Å. Pb2+ is bonded in a 10-coordinate geometry to four O2- atoms. There are two shorter (2.41 Å) and two longer (2.50 Å) Pb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ca2+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two equivalent Ti4+, and one Pb2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ti4+ and two equivalent Pb2+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Ti4+ atoms.},

  doi          = {10.17188/1684331},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun Jan 13 00:00:00 EST 2019},

  month        = {Sun Jan 13 00:00:00 EST 2019}

}

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DOI: https://doi.org/10.17188/1684331

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