Materials Data on Sr2Ti2O5 by Materials Project

doi:10.17188/1685073

Title: Materials Data on Sr2Ti2O5 by Materials Project

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Abstract

Sr2Ti2O5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–3.03 Å. In the second Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–3.04 Å. There are three inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent TiO6 octahedra and a cornercorner with one TiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Ti–O bond distances ranging from 1.99–2.04 Å. In the second Ti3+ site, Ti3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.92 Å) and two longer (1.93 Å) Ti–O bond length. In the third Ti3+ site, Ti3+ is bonded to four O2- atoms to form corner-sharing TiO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 15°. There are a spread of Ti–O bond distances ranging from 1.91–1.93 Å.more »« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-1097778

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; Sr2Ti2O5; O-Sr-Ti

OSTI Identifier:: 1685073

DOI:: https://doi.org/10.17188/1685073

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                    The Materials Project. Materials Data on Sr2Ti2O5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1685073.

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                    The Materials Project. Materials Data on Sr2Ti2O5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1685073

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                    The Materials Project. 2020.  
"Materials Data on Sr2Ti2O5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1685073.  https://www.osti.gov/servlets/purl/1685073. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1685073,

  title        = {Materials Data on Sr2Ti2O5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Sr2Ti2O5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–3.03 Å. In the second Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–3.04 Å. There are three inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent TiO6 octahedra and a cornercorner with one TiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Ti–O bond distances ranging from 1.99–2.04 Å. In the second Ti3+ site, Ti3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.92 Å) and two longer (1.93 Å) Ti–O bond length. In the third Ti3+ site, Ti3+ is bonded to four O2- atoms to form corner-sharing TiO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 15°. There are a spread of Ti–O bond distances ranging from 1.91–1.93 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sr2+ and two equivalent Ti3+ atoms to form a mixture of distorted corner and edge-sharing OSr4Ti2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent Ti3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ti3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ti3+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti3+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ti3+ atoms.},

  doi          = {10.17188/1685073},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1685073

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