Materials Data on La4Si2S3O7 by Materials Project

doi:10.17188/1191434

Title: Materials Data on La4Si2S3O7 by Materials Project

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Abstract

La4S3Si2O7 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to three S2- and six O2- atoms. There are one shorter (2.95 Å) and two longer (3.00 Å) La–S bond lengths. There are a spread of La–O bond distances ranging from 2.55–2.67 Å. In the second La3+ site, La3+ is bonded in a 6-coordinate geometry to three S2- and three O2- atoms. There are two shorter (2.91 Å) and one longer (2.93 Å) La–S bond lengths. There are one shorter (2.44 Å) and two longer (2.57 Å) La–O bond lengths. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SLa4O2 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four La3+ atoms. In the second S2- site, S2- is bonded to four equivalent La3+ and two equivalent O2- atoms to form distorted SLa4O2 octahedra thatmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-15897

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; La4Si2S3O7; La-O-S-Si

OSTI Identifier:: 1191434

DOI:: https://doi.org/10.17188/1191434

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                    The Materials Project. Materials Data on La4Si2S3O7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1191434.

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                    The Materials Project. Materials Data on La4Si2S3O7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1191434

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                    The Materials Project. 2020.  
"Materials Data on La4Si2S3O7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1191434.  https://www.osti.gov/servlets/purl/1191434. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1191434,

  title        = {Materials Data on La4Si2S3O7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {La4S3Si2O7 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to three S2- and six O2- atoms. There are one shorter (2.95 Å) and two longer (3.00 Å) La–S bond lengths. There are a spread of La–O bond distances ranging from 2.55–2.67 Å. In the second La3+ site, La3+ is bonded in a 6-coordinate geometry to three S2- and three O2- atoms. There are two shorter (2.91 Å) and one longer (2.93 Å) La–S bond lengths. There are one shorter (2.44 Å) and two longer (2.57 Å) La–O bond lengths. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SLa4O2 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four La3+ atoms. In the second S2- site, S2- is bonded to four equivalent La3+ and two equivalent O2- atoms to form distorted SLa4O2 octahedra that share corners with four equivalent SiO4 tetrahedra. Both S–O bond lengths are 3.33 Å. In the third S2- site, S2- is bonded in a distorted square co-planar geometry to four equivalent La3+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Si4+ and one S2- atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom.},

  doi          = {10.17188/1191434},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1191434

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