Materials Data on CsTi3AlO8 by Materials Project

doi:10.17188/1746426

Title: Materials Data on CsTi3AlO8 by Materials Project

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Abstract

CsTi3AlO8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.02–3.14 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 43–55°. There are a spread of Ti–O bond distances ranging from 1.91–2.11 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 AlO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Ti–O bond distances ranging from 1.88–2.10 Å. In the third 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 AlO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–55°. There are amore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1225908

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; CsTi3AlO8; Al-Cs-O-Ti

OSTI Identifier:: 1746426

DOI:: https://doi.org/10.17188/1746426

Citation Formats


                    The Materials Project. Materials Data on CsTi3AlO8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1746426.

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                    The Materials Project. Materials Data on CsTi3AlO8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1746426

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                    The Materials Project. 2020.  
"Materials Data on CsTi3AlO8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1746426.  https://www.osti.gov/servlets/purl/1746426. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1746426,

  title        = {Materials Data on CsTi3AlO8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CsTi3AlO8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.02–3.14 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 43–55°. There are a spread of Ti–O bond distances ranging from 1.91–2.11 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 AlO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Ti–O bond distances ranging from 1.88–2.10 Å. In the third 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 AlO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–55°. There are a spread of Ti–O bond distances ranging from 1.90–2.11 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four TiO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Al–O bond distances ranging from 1.89–2.00 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+ and two equivalent Al3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ti4+ and one Al3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cs1+, two equivalent Ti4+, and one Al3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cs1+, one Ti4+, and two equivalent Al3+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cs1+ and three Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cs1+ and three Ti4+ atoms.},

  doi          = {10.17188/1746426},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1746426

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