Materials Data on Ce2Ti2SiO9 by Materials Project

doi:10.17188/1271210

Title: Materials Data on Ce2Ti2SiO9 by Materials Project

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Abstract

Ce2Ti2SiO9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of Ce–O bond distances ranging from 2.21–3.02 Å. In the second Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ce–O bond distances ranging from 2.32–2.71 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one TiO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Ti–O bond distances ranging from 1.86–2.31 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent SiO4 tetrahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Ti–O bond distances ranging from 1.92–2.04 Å. Si4+ is bonded to four O2- atomsmore »« less

Authors:: The Materials Project

Publication Date:: Fri Jul 24 00:00:00 EDT 2020

Other Number(s):: mp-560000

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; Ce2Ti2SiO9; Ce-O-Si-Ti

OSTI Identifier:: 1271210

DOI:: https://doi.org/10.17188/1271210

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                    The Materials Project. Materials Data on Ce2Ti2SiO9 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1271210.

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                    The Materials Project. Materials Data on Ce2Ti2SiO9 by Materials Project.  United States.  doi:https://doi.org/10.17188/1271210

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                    The Materials Project. 2020.  
"Materials Data on Ce2Ti2SiO9 by Materials Project".  United States.  doi:https://doi.org/10.17188/1271210.  https://www.osti.gov/servlets/purl/1271210. Pub date:Fri Jul 24 00:00:00 EDT 2020

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@article{osti_1271210,

  title        = {Materials Data on Ce2Ti2SiO9 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ce2Ti2SiO9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of Ce–O bond distances ranging from 2.21–3.02 Å. In the second Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ce–O bond distances ranging from 2.32–2.71 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one TiO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Ti–O bond distances ranging from 1.86–2.31 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent SiO4 tetrahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Ti–O bond distances ranging from 1.92–2.04 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–57°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Ce3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ce3+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Ce3+, one Ti4+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted L-shaped geometry to one Ce3+ and two equivalent Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Ce3+, one Ti4+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ce3+ and two equivalent Ti4+ atoms.},

  doi          = {10.17188/1271210},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri Jul 24 00:00:00 EDT 2020},

  month        = {Fri Jul 24 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1271210

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