Materials Data on LiScAs2O7 by Materials Project

doi:10.17188/1267578

Title: Materials Data on LiScAs2O7 by Materials Project

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Abstract

LiScAs2O7 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.13 Å) and two longer (2.21 Å) Li–O bond lengths. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six equivalent AsO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.05–2.16 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent ScO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–55°. There are a spread of As–O bond distances ranging from 1.69–1.78 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sc3+, and one As5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sc3+ and one As5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent As5+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+,more » one Sc3+, and one As5+ atom.« less

Authors:: The Materials Project

Publication Date:: Mon May 04 00:00:00 EDT 2020

Other Number(s):: mp-552663

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; LiScAs2O7; As-Li-O-Sc

OSTI Identifier:: 1267578

DOI:: https://doi.org/10.17188/1267578

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                    The Materials Project. Materials Data on LiScAs2O7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1267578.

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                    The Materials Project. Materials Data on LiScAs2O7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1267578

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                    The Materials Project. 2020.  
"Materials Data on LiScAs2O7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1267578.  https://www.osti.gov/servlets/purl/1267578. Pub date:Mon May 04 00:00:00 EDT 2020

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@article{osti_1267578,

  title        = {Materials Data on LiScAs2O7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiScAs2O7 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.13 Å) and two longer (2.21 Å) Li–O bond lengths. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six equivalent AsO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.05–2.16 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent ScO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–55°. There are a spread of As–O bond distances ranging from 1.69–1.78 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sc3+, and one As5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sc3+ and one As5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent As5+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Sc3+, and one As5+ atom.},

  doi          = {10.17188/1267578},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Mon May 04 00:00:00 EDT 2020},

  month        = {Mon May 04 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1267578

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