Materials Data on Ca2Ti2O5 by Materials Project

doi:10.17188/1320726

Title: Materials Data on Ca2Ti2O5 by Materials Project

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Abstract

Ca2Ti2O5 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.86 Å. In the second Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.87 Å. There are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to five O2- atoms to form corner-sharing TiO5 square pyramids. There are a spread of Ti–O bond distances ranging from 1.92–2.00 Å. In the second Ti3+ site, Ti3+ is bonded to five O2- atoms to form corner-sharing TiO5 square pyramids. There are a spread of Ti–O bond distances ranging from 1.93–2.00 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ca2+ and two Ti3+ atoms to form distorted OCa4Ti2 octahedra that share corners with eight OCa2Ti2 tetrahedra, edges with two equivalent OCa4Ti2 octahedra, and edges with two OCa2Ti2 tetrahedra. In the second O2- site, O2- is bonded to two equivalentmore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mvc-3793

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; Ca2Ti2O5; Ca-O-Ti

OSTI Identifier:: 1320726

DOI:: https://doi.org/10.17188/1320726

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                    The Materials Project. Materials Data on Ca2Ti2O5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1320726.

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                    The Materials Project. Materials Data on Ca2Ti2O5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1320726

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                    The Materials Project. 2020.  
"Materials Data on Ca2Ti2O5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1320726.  https://www.osti.gov/servlets/purl/1320726. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1320726,

  title        = {Materials Data on Ca2Ti2O5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca2Ti2O5 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.86 Å. In the second Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.87 Å. There are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to five O2- atoms to form corner-sharing TiO5 square pyramids. There are a spread of Ti–O bond distances ranging from 1.92–2.00 Å. In the second Ti3+ site, Ti3+ is bonded to five O2- atoms to form corner-sharing TiO5 square pyramids. There are a spread of Ti–O bond distances ranging from 1.93–2.00 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ca2+ and two Ti3+ atoms to form distorted OCa4Ti2 octahedra that share corners with eight OCa2Ti2 tetrahedra, edges with two equivalent OCa4Ti2 octahedra, and edges with two OCa2Ti2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Ti3+ atoms to form distorted OCa2Ti2 tetrahedra that share corners with four equivalent OCa4Ti2 octahedra, corners with four equivalent OCa2Ti2 tetrahedra, and an edgeedge with one OCa4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 8–76°. In the third O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Ti3+ atoms to form distorted OCa2Ti2 tetrahedra that share corners with four equivalent OCa4Ti2 octahedra, corners with four equivalent OCa2Ti2 tetrahedra, and an edgeedge with one OCa4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 8–76°. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+ and two equivalent Ti3+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+ and two equivalent Ti3+ atoms.},

  doi          = {10.17188/1320726},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1320726

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