Materials Data on Ba5(TiN3)2 by Materials Project

doi:10.17188/1202995

Title: Materials Data on Ba5(TiN3)2 by Materials Project

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Abstract

Ba5(TiN3)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ba–N bond distances ranging from 2.76–3.43 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ba–N bond distances ranging from 2.82–3.30 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ba–N bond distances ranging from 2.77–3.18 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Ba–N bond distances ranging from 2.65–3.08 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Ba–N bond distances ranging from 2.69–3.05 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to four N3- atoms to form corner-sharing TiN4 tetrahedra. There are a spread of Ti–N bond distances ranging from 1.91–1.98 Å. In the second Ti4+ site, Ti4+ ismore »« less

Authors:: The Materials Project

Publication Date:: Thu Jul 23 00:00:00 EDT 2020

Other Number(s):: mp-28926

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; Ba5(TiN3)2; Ba-N-Ti

OSTI Identifier:: 1202995

DOI:: https://doi.org/10.17188/1202995

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                    The Materials Project. Materials Data on Ba5(TiN3)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1202995.

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                    The Materials Project. Materials Data on Ba5(TiN3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1202995

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                    The Materials Project. 2020.  
"Materials Data on Ba5(TiN3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1202995.  https://www.osti.gov/servlets/purl/1202995. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1202995,

  title        = {Materials Data on Ba5(TiN3)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba5(TiN3)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ba–N bond distances ranging from 2.76–3.43 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ba–N bond distances ranging from 2.82–3.30 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ba–N bond distances ranging from 2.77–3.18 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Ba–N bond distances ranging from 2.65–3.08 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Ba–N bond distances ranging from 2.69–3.05 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to four N3- atoms to form corner-sharing TiN4 tetrahedra. There are a spread of Ti–N bond distances ranging from 1.91–1.98 Å. In the second Ti4+ site, Ti4+ is bonded to four N3- atoms to form corner-sharing TiN4 tetrahedra. There are a spread of Ti–N bond distances ranging from 1.89–2.02 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to five Ba2+ and one Ti4+ atom. In the second N3- site, N3- is bonded in a 1-coordinate geometry to five Ba2+ and one Ti4+ atom. In the third N3- site, N3- is bonded in a 1-coordinate geometry to five Ba2+ and one Ti4+ atom. In the fourth N3- site, N3- is bonded in a 6-coordinate geometry to five Ba2+ and one Ti4+ atom. In the fifth N3- site, N3- is bonded in a 6-coordinate geometry to four Ba2+ and two Ti4+ atoms. In the sixth N3- site, N3- is bonded in a distorted bent 150 degrees geometry to four Ba2+ and two Ti4+ atoms.},

  doi          = {10.17188/1202995},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 23 00:00:00 EDT 2020},

  month        = {Thu Jul 23 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1202995

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