Materials Data on Na2Al2B2O7 by Materials Project

doi:10.17188/1653074

Title: Materials Data on Na2Al2B2O7 by Materials Project

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Abstract

Na2Al2B2O7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent AlO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.41–2.51 Å. In the second Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.64–2.97 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three equivalent NaO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 66–68°. There is one shorter (1.74 Å) and three longer (1.77 Å) Al–O bond length. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three equivalent Na1+ and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, onemore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1221451

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; Na2Al2B2O7; Al-B-Na-O

OSTI Identifier:: 1653074

DOI:: https://doi.org/10.17188/1653074

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                    The Materials Project. Materials Data on Na2Al2B2O7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1653074.

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                    The Materials Project. Materials Data on Na2Al2B2O7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1653074

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                    The Materials Project. 2020.  
"Materials Data on Na2Al2B2O7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1653074.  https://www.osti.gov/servlets/purl/1653074. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1653074,

  title        = {Materials Data on Na2Al2B2O7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na2Al2B2O7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent AlO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.41–2.51 Å. In the second Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.64–2.97 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three equivalent NaO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 66–68°. There is one shorter (1.74 Å) and three longer (1.77 Å) Al–O bond length. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three equivalent Na1+ and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, one Al3+, and one B3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Al3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Al3+, and one B3+ atom.},

  doi          = {10.17188/1653074},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1653074

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