Materials Data on Na2TiH4O5 by Materials Project

doi:10.17188/1741709

Title: Materials Data on Na2TiH4O5 by Materials Project

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Abstract

Na2TiO3(H2O)2 is Corundum-derived structured and crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of four water molecules and two Na2TiO3 sheets oriented in the (0, 0, 1) direction. In each Na2TiO3 sheet, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.15–2.30 Å. Ti4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.00 Å) and two longer (2.11 Å) Ti–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Na1+ and two equivalent Ti4+ atoms to form distorted ONa2Ti2 trigonal pyramids that share corners with six equivalent ONa2Ti2 trigonal pyramids, edges with four equivalent ONa4Ti2 octahedra, and an edgeedge with one ONa2Ti2 trigonal pyramid. In the second O2- site, O2- is bonded to four equivalent Na1+ and two equivalent Ti4+ atoms to form ONa4Ti2 octahedra that share corners with two equivalent ONa4Ti2 octahedra, edges with two equivalent ONa4Ti2 octahedra, and edges with eight equivalent ONa2Ti2 trigonal pyramids. The corner-sharing octahedral tilt angles are 0°.

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1191567

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; Na2TiH4O5; H-Na-O-Ti

OSTI Identifier:: 1741709

DOI:: https://doi.org/10.17188/1741709

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                    The Materials Project. Materials Data on Na2TiH4O5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1741709.

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                    The Materials Project. Materials Data on Na2TiH4O5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1741709

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                    The Materials Project. 2020.  
"Materials Data on Na2TiH4O5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1741709.  https://www.osti.gov/servlets/purl/1741709. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1741709,

  title        = {Materials Data on Na2TiH4O5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na2TiO3(H2O)2 is Corundum-derived structured and crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of four water molecules and two Na2TiO3 sheets oriented in the (0, 0, 1) direction. In each Na2TiO3 sheet, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.15–2.30 Å. Ti4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.00 Å) and two longer (2.11 Å) Ti–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Na1+ and two equivalent Ti4+ atoms to form distorted ONa2Ti2 trigonal pyramids that share corners with six equivalent ONa2Ti2 trigonal pyramids, edges with four equivalent ONa4Ti2 octahedra, and an edgeedge with one ONa2Ti2 trigonal pyramid. In the second O2- site, O2- is bonded to four equivalent Na1+ and two equivalent Ti4+ atoms to form ONa4Ti2 octahedra that share corners with two equivalent ONa4Ti2 octahedra, edges with two equivalent ONa4Ti2 octahedra, and edges with eight equivalent ONa2Ti2 trigonal pyramids. The corner-sharing octahedral tilt angles are 0°.},

  doi          = {10.17188/1741709},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1741709

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