Materials Data on KAlSiO4 by Materials Project

doi:10.17188/1308050

Title: Materials Data on KAlSiO4 by Materials Project

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Abstract

KAlSiO4 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. K1+ is bonded in a distorted q6 geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.99–3.03 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra. There is one shorter (1.75 Å) and three longer (1.76 Å) Al–O bond length. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra. There is one shorter (1.63 Å) and three longer (1.64 Å) Si–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a linear geometry to three equivalent K1+, one Al3+, and one Si4+ atom.

Authors:: The Materials Project

Publication Date:: 2020-07-16

Other Number(s):: mp-8355

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; KAlSiO4; Al-K-O-Si

OSTI Identifier:: 1308050

DOI:: https://doi.org/10.17188/1308050

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                    The Materials Project. Materials Data on KAlSiO4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1308050.

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                    The Materials Project. Materials Data on KAlSiO4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1308050

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                    The Materials Project. 2020.  
"Materials Data on KAlSiO4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1308050.  https://www.osti.gov/servlets/purl/1308050. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1308050,

  title        = {Materials Data on KAlSiO4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {KAlSiO4 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. K1+ is bonded in a distorted q6 geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.99–3.03 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra. There is one shorter (1.75 Å) and three longer (1.76 Å) Al–O bond length. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra. There is one shorter (1.63 Å) and three longer (1.64 Å) Si–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a linear geometry to three equivalent K1+, one Al3+, and one Si4+ atom.},

  doi          = {10.17188/1308050},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1308050

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Materials Data on KAlSiO4 by Materials Project

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KAlSiO4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are six inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.14 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.84–3.27 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging frommore »« less
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