Materials Data on Al2SiO5 by Materials Project

doi:10.17188/1208495

Title: Materials Data on Al2SiO5 by Materials Project

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Abstract

Al2SiO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four equivalent AlO4 tetrahedra, corners with four equivalent SiO4 tetrahedra, and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.98 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent AlO6 octahedra and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–62°. There are a spread of Al–O bond distances ranging from 1.72–1.81 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent AlO6 octahedra and corners with three equivalent AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Si–O bond distances ranging from 1.59–1.66 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Al3+ and one Si4+ atom. In the second O2- site, O2- is bonded in amore »« less

Authors:: The Materials Project

Publication Date:: Thu Jul 16 00:00:00 EDT 2020

Other Number(s):: mp-4934

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; Al2SiO5; Al-O-Si

OSTI Identifier:: 1208495

DOI:: https://doi.org/10.17188/1208495

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                    The Materials Project. Materials Data on Al2SiO5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1208495.

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                    The Materials Project. Materials Data on Al2SiO5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1208495

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                    The Materials Project. 2020.  
"Materials Data on Al2SiO5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1208495.  https://www.osti.gov/servlets/purl/1208495. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1208495,

  title        = {Materials Data on Al2SiO5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Al2SiO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four equivalent AlO4 tetrahedra, corners with four equivalent SiO4 tetrahedra, and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.98 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent AlO6 octahedra and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–62°. There are a spread of Al–O bond distances ranging from 1.72–1.81 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent AlO6 octahedra and corners with three equivalent AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Si–O bond distances ranging from 1.59–1.66 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Al3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Al3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms.},

  doi          = {10.17188/1208495},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 16 00:00:00 EDT 2020},

  month        = {Thu Jul 16 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1208495

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Materials Data on Al2SiO5 by Materials Project

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Al2SiO5 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four equivalent SiO4 tetrahedra, corners with four equivalent AlO5 trigonal bipyramids, and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.84–2.11 Å. In the second Al3+ site, Al3+ is bonded to five O2- atoms to form AlO5 trigonal bipyramids that share corners with four equivalent AlO6 octahedra, corners with four equivalent SiO4 tetrahedra, andmore »« less
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Al2SiO5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five SiO4 tetrahedra and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.02 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with three SiO4 tetrahedra, and edges with five AlO6 octahedra. The corner-sharing octahedra tilt angles rangemore »« less
Materials Data on Al2SiO5 by Materials Project

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Al2SiO5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to five O2- atoms to form AlO5 trigonal bipyramids that share corners with two equivalent AlO5 square pyramids, a cornercorner with one SiO4 tetrahedra, a cornercorner with one AlO5 trigonal bipyramid, an edgeedge with one SiO6 octahedra, and edges with two equivalent AlO5 trigonal bipyramids. There are a spread of Al–O bond distances ranging from 1.78–1.95 Å. In the second Al3+ site, Al3+ is bonded to five O2- atoms to form a mixture ofmore »« less
Materials Data on Al2SiO5 by Materials Project

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Al2SiO5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Al3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Al–O bond distances ranging from 1.83–2.19 Å. Si4+ is bonded to six O2- atoms to form corner-sharing SiO6 octahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of Si–O bond distances ranging from 1.70–1.89 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Al3+ and one Si4+ atom to form distorted OAl3Si trigonal pyramids that share a cornercorner with onemore »« less
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Al2SiO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Al3+ is bonded to six O2- atoms to form distorted AlO6 octahedra that share corners with three equivalent SiO6 octahedra, corners with four equivalent AlO6 octahedra, an edgeedge with one AlO6 octahedra, edges with two equivalent SiO6 octahedra, and a faceface with one AlO6 octahedra. The corner-sharing octahedra tilt angles range from 42–59°. There are a spread of Al–O bond distances ranging from 1.80–2.09 Å. Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with two equivalent SiO6 octahedra, corners with six equivalentmore »« less

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