Materials Data on Sc2TiO5 by Materials Project

doi:10.17188/1289016

Title: Materials Data on Sc2TiO5 by Materials Project

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Abstract

Sc2TiO5 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form distorted ScO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with three ScO6 octahedra, edges with three equivalent ScO6 octahedra, and edges with three equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 32–53°. There are a spread of Sc–O bond distances ranging from 2.01–2.28 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form distorted ScO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with three ScO6 octahedra, edges with three equivalent ScO6 octahedra, and edges with three equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–44°. There are a spread of Sc–O bond distances ranging from 2.05–2.22 Å. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two ScO6 octahedra, corners with two equivalent TiO6 octahedra, and edges with six ScO6 octahedra. The corner-sharing octahedra tilt angles range from 20–53°. There are a spread of Ti–O bond distances ranging from 1.85–2.16 Å. There are five inequivalent O2-more »« less

Authors:: The Materials Project

Publication Date:: 2020-07-22

Other Number(s):: mp-753401

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; Sc2TiO5; O-Sc-Ti

OSTI Identifier:: 1289016

DOI:: https://doi.org/10.17188/1289016

Citation Formats


                    The Materials Project. Materials Data on Sc2TiO5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1289016.

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                    The Materials Project. Materials Data on Sc2TiO5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1289016

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                    The Materials Project. 2020.  
"Materials Data on Sc2TiO5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1289016.  https://www.osti.gov/servlets/purl/1289016. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1289016,

  title        = {Materials Data on Sc2TiO5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Sc2TiO5 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form distorted ScO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with three ScO6 octahedra, edges with three equivalent ScO6 octahedra, and edges with three equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 32–53°. There are a spread of Sc–O bond distances ranging from 2.01–2.28 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form distorted ScO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with three ScO6 octahedra, edges with three equivalent ScO6 octahedra, and edges with three equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–44°. There are a spread of Sc–O bond distances ranging from 2.05–2.22 Å. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two ScO6 octahedra, corners with two equivalent TiO6 octahedra, and edges with six ScO6 octahedra. The corner-sharing octahedra tilt angles range from 20–53°. There are a spread of Ti–O bond distances ranging from 1.85–2.16 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Sc3+ and one Ti4+ atom. In the second O2- site, O2- is bonded to two Sc3+ and two equivalent Ti4+ atoms to form distorted OSc2Ti2 trigonal pyramids that share corners with four OSc2Ti2 trigonal pyramids and edges with four OSc3Ti trigonal pyramids. In the third O2- site, O2- is bonded to three Sc3+ and one Ti4+ atom to form a mixture of distorted corner and edge-sharing OSc3Ti trigonal pyramids. In the fourth O2- site, O2- is bonded to three Sc3+ and one Ti4+ atom to form a mixture of distorted corner and edge-sharing OSc3Ti trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to two Sc3+ and one Ti4+ atom.},

  doi          = {10.17188/1289016},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1289016

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