Materials Data on Na2Al2Si3(HO3)4 by Materials Project

doi:10.17188/1729160

Title: Materials Data on Na2Al2Si3(HO3)4 by Materials Project

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Abstract

Na2Al2Si3(HO3)4 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with two equivalent AlO4 tetrahedra, corners with two equivalent SiO4 tetrahedra, edges with two equivalent NaO6 pentagonal pyramids, an edgeedge with one AlO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.37–2.68 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent NaO6 pentagonal pyramids, corners with four SiO4 tetrahedra, and an edgeedge with one NaO6 pentagonal pyramid. All Al–O bond lengths are 1.76 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.65 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent NaO6 pentagonal pyramids, a cornercorner with one SiO4 tetrahedra, corners with three equivalent AlO4 tetrahedra, andmore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1173798

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; Na2Al2Si3(HO3)4; Al-H-Na-O-Si

OSTI Identifier:: 1729160

DOI:: https://doi.org/10.17188/1729160

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                    The Materials Project. Materials Data on Na2Al2Si3(HO3)4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1729160.

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                    The Materials Project. Materials Data on Na2Al2Si3(HO3)4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1729160

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                    The Materials Project. 2020.  
"Materials Data on Na2Al2Si3(HO3)4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1729160.  https://www.osti.gov/servlets/purl/1729160. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1729160,

  title        = {Materials Data on Na2Al2Si3(HO3)4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na2Al2Si3(HO3)4 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with two equivalent AlO4 tetrahedra, corners with two equivalent SiO4 tetrahedra, edges with two equivalent NaO6 pentagonal pyramids, an edgeedge with one AlO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.37–2.68 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent NaO6 pentagonal pyramids, corners with four SiO4 tetrahedra, and an edgeedge with one NaO6 pentagonal pyramid. All Al–O bond lengths are 1.76 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.65 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent NaO6 pentagonal pyramids, a cornercorner with one SiO4 tetrahedra, corners with three equivalent AlO4 tetrahedra, and an edgeedge with one NaO6 pentagonal pyramid. There is three shorter (1.63 Å) and one longer (1.66 Å) Si–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Al3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom.},

  doi          = {10.17188/1729160},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1729160

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Materials Data on Na2Al2Si3(HO3)4 by Materials Project

Dataset The Materials Project

Na2Al2Si3(HO3)4 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to two H1+ and four O2- atoms. There are one shorter (2.50 Å) and one longer (2.54 Å) Na–H bond lengths. There are a spread of Na–O bond distances ranging from 2.33–2.49 Å. Al3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Al–O bond distances ranging from 1.74–1.94 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There ismore »« less
Materials Data on Na2Al2Si3(HO3)4 by Materials Project

Dataset The Materials Project

Na2Al2Si3(HO3)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.66 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.92 Å. In the third Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging frommore »« less
Materials Data on Na2Al2Si3(HO3)4 by Materials Project

Dataset The Materials Project

Na2Al2Si3(HO3)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.02–2.58 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.02–2.26 Å. In the third Na1+ site, Na1+ is bonded in a 2-coordinate geometry to one H1+ and three O2- atoms. The Na–H bond length is 2.62 Å.more »« less
Materials Data on Na2Al2Si3(HO3)4 by Materials Project

Dataset The Materials Project

Na2Al2Si3(HO3)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.58 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.59 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra, anmore »« less
Materials Data on Na2Al2Si3(HO3)4 by Materials Project

Dataset The Materials Project

Na2Al2Si3(HO3)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with two AlO4 tetrahedra, corners with two SiO4 tetrahedra, an edgeedge with one NaO6 pentagonal pyramid, an edgeedge with one AlO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.37–2.66 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spreadmore »« less

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