Materials Data on Na7Ti16O32 by Materials Project

doi:10.17188/1282046

Title: Materials Data on Na7Ti16O32 by Materials Project

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Abstract

Na7Ti16O32 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 60–62°. There are three shorter (2.16 Å) and one longer (2.17 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 59–63°. There are a spread of Na–O bond distances ranging from 2.15–2.17 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 59–63°. There are a spread of Na–O bond distances ranging from 2.15–2.18 Å. In the fourth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 60–62°. There are a spread of Na–O bond distances ranging from 2.15–2.17 Å. In the fifth Na1+more »« less

Authors:: The Materials Project

Publication Date:: Thu Apr 30 00:00:00 EDT 2020

Other Number(s):: mp-760172

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; Na7Ti16O32; Na-O-Ti

OSTI Identifier:: 1282046

DOI:: https://doi.org/10.17188/1282046

Citation Formats


                    The Materials Project. Materials Data on Na7Ti16O32 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1282046.

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                    The Materials Project. Materials Data on Na7Ti16O32 by Materials Project.  United States.  doi:https://doi.org/10.17188/1282046

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                    The Materials Project. 2020.  
"Materials Data on Na7Ti16O32 by Materials Project".  United States.  doi:https://doi.org/10.17188/1282046.  https://www.osti.gov/servlets/purl/1282046. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1282046,

  title        = {Materials Data on Na7Ti16O32 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na7Ti16O32 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 60–62°. There are three shorter (2.16 Å) and one longer (2.17 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 59–63°. There are a spread of Na–O bond distances ranging from 2.15–2.17 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 59–63°. There are a spread of Na–O bond distances ranging from 2.15–2.18 Å. In the fourth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 60–62°. There are a spread of Na–O bond distances ranging from 2.15–2.17 Å. In the fifth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 60–61°. There are a spread of Na–O bond distances ranging from 2.15–2.17 Å. In the sixth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 58–63°. There are three shorter (2.15 Å) and one longer (2.18 Å) Na–O bond lengths. In the seventh Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 60–62°. There are a spread of Na–O bond distances ranging from 2.15–2.17 Å. There are sixteen inequivalent Ti+3.56+ sites. In the first Ti+3.56+ site, Ti+3.56+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five NaO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.99–2.06 Å. In the second Ti+3.56+ site, Ti+3.56+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five NaO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.99–2.06 Å. In the third Ti+3.56+ site, Ti+3.56+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five NaO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.98–2.06 Å. In the fourth Ti+3.56+ site, Ti+3.56+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five NaO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.99–2.05 Å. In the fifth Ti+3.56+ site, Ti+3.56+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five NaO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.00–2.05 Å. In the sixth Ti+3.56+ site, Ti+3.56+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five NaO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.00–2.05 Å. In the seventh Ti+3.56+ site, Ti+3.56+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five NaO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.98–2.07 Å. In the eighth Ti+3.56+ site, Ti+3.56+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five NaO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.99–2.06 Å. In the ninth Ti+3.56+ site, Ti+3.56+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five NaO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.00–2.05 Å. In the tenth Ti+3.56+ site, Ti+3.56+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NaO4 tetrahedra and edges with six TiO6 octahedra. There are three shorter (2.02 Å) and three longer (2.03 Å) Ti–O bond lengths. In the eleventh Ti+3.56+ site, Ti+3.56+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NaO4 tetrahedra and edges with six TiO6 octahedra. There are two shorter (2.01 Å) and four longer (2.03 Å) Ti–O bond lengths. In the twelfth Ti+3.56+ site, Ti+3.56+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five NaO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.00–2.07 Å. In the thirteenth Ti+3.56+ site, Ti+3.56+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five NaO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.01–2.06 Å. In the fourteenth Ti+3.56+ site, Ti+3.56+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NaO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.01–2.04 Å. In the fifteenth Ti+3.56+ site, Ti+3.56+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five NaO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.00–2.05 Å. In the sixteenth Ti+3.56+ site, Ti+3.56+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NaO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.01–2.03 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+ and three Ti+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaTi3 tetrahedra. In the second O2- site, O2- is bonded to one Na1+ and three Ti+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaTi3 tetrahedra. In the third O2- site, O2- is bonded to one Na1+ and three Ti+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaTi3 tetrahedra. In the fourth O2- site, O2- is bonded to one Na1+ and three Ti+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaTi3 tetrahedra. In the fifth O2- site, O2- is bonded to one Na1+ and three Ti+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaTi3 tetrahedra. In the sixth O2- site, O2- is bonded to one Na1+ and three Ti+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaTi3 tetrahedra. In the seventh O2- site, O2- is bonded to one Na1+ and three Ti+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaTi3 tetrahedra. In the eighth O2- site, O2- is bonded to one Na1+ and three Ti+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaTi3 tetrahedra. In the ninth O2- site, O2- is bonded to one Na1+ and three Ti+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaTi3 tetrahedra. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.56+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.56+ atoms. In the twelfth O2- site, O2- is bonded to one Na1+ and three Ti+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaTi3 tetrahedra. In the thirteenth O2- site, O2- is bonded to one Na1+ and three Ti+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaTi3 tetrahedra. In the fourteenth O2- site, O2- is bonded to one Na1+ and three Ti+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaTi3 tetrahedra. In the fifteenth O2- site, O2- is bonded to one Na1+ and three Ti+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaTi3 tetrahedra. In the sixteenth O2- site, O2- is bonded to one Na1+ and three Ti+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaTi3 tetrahedra. In the seventeenth O2- site, O2- is bonded to one Na1+ and three Ti+3.56+ atoms to form a mixture of edge and corner-sharing ONaTi3 tetrahedra. In the eighteenth O2- site, O2- is bonded to one Na1+ and three Ti+3.56+ atoms to form a mixture of edge and corner-sharing ONaTi3 tetrahedra. In the nineteenth O2- site, O2- is bonded to one Na1+ and three Ti+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaTi3 tetrahedra. In the twentieth O2- site, O2- is bonded to one Na1+ and three Ti+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaTi3 tetrahedra. In the twenty-first O2- site, O2- is bonded to one Na1+ and three Ti+3.56+ atoms to form a mixture of edge and corner-sharing ONaTi3 tetrahedra. In the twenty-second O2- site, O2- is bonded to one Na1+ and three Ti+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaTi3 tetrahedra. In the twenty-third O2- site, O2- is bonded to one Na1+ and three Ti+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaTi3 tetrahedra. In the twenty-fourth O2- site, O2- is bonded to one Na1+ and three Ti+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaTi3 tetrahedra. In the twenty-fifth O2- site, O2- is bonded to one Na1+ and three Ti+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaTi3 tetrahedra. In the twenty-sixth O2- site, O2- is bonded to one Na1+ and three Ti+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaTi3 tetrahedra. In the twenty-seventh O2- site, O2- is bonded to one Na1+ and three Ti+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaTi3 tetrahedra. In the twenty-eighth O2- site, O2- is bonded to one Na1+ and three Ti+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaTi3 tetrahedra. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.56+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.56+ atoms. In the thirty-first O2- site, O2- is bonded to one Na1+ and three Ti+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaTi3 tetrahedra. In the thirty-second O2- site, O2- is bonded to one Na1+ and three Ti+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaTi3 tetrahedra.},

  doi          = {10.17188/1282046},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 00:00:00 EDT 2020},

  month        = {Thu Apr 30 00:00:00 EDT 2020}

}

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