Materials Data on ScF3 by Materials Project

doi:10.17188/1739033

Title: Materials Data on ScF3 by Materials Project

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Abstract

ScF3 is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sc3+ is bonded in a 6-coordinate geometry to eight F1- atoms. There are a spread of Sc–F bond distances ranging from 2.00–2.51 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Sc3+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to three equivalent Sc3+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1094067

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; ScF3; F-Sc

OSTI Identifier:: 1739033

DOI:: https://doi.org/10.17188/1739033

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                    The Materials Project. Materials Data on ScF3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1739033.

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                    The Materials Project. Materials Data on ScF3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1739033

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                    The Materials Project. 2020.  
"Materials Data on ScF3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1739033.  https://www.osti.gov/servlets/purl/1739033. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1739033,

  title        = {Materials Data on ScF3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ScF3 is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sc3+ is bonded in a 6-coordinate geometry to eight F1- atoms. There are a spread of Sc–F bond distances ranging from 2.00–2.51 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Sc3+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to three equivalent Sc3+ atoms.},

  doi          = {10.17188/1739033},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1739033

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Materials Data on ScF3 by Materials Project

Dataset The Materials Project

ScF3 is alpha Rhenium trioxide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sc3+ is bonded to six equivalent F1- atoms to form corner-sharing ScF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–F bond lengths are 2.03 Å. F1- is bonded in a linear geometry to two equivalent Sc3+ atoms.
Materials Data on ScF3 by Materials Project

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ScF3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Sc3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Sc–F bond distances ranging from 2.02–2.60 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Sc3+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to four equivalent Sc3+ atoms.
Materials Data on ScF3 by Materials Project

Dataset The Materials Project

ScF3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Sc3+ is bonded to eight F1- atoms to form a mixture of distorted corner and edge-sharing ScF8 hexagonal bipyramids. There are a spread of Sc–F bond distances ranging from 2.08–2.51 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Sc3+ atoms. In the second F1- site, F1- is bonded in a distorted square co-planar geometry to four equivalent Sc3+ atoms.
Materials Data on ScF3 by Materials Project

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ScF3 is alpha Rhenium trioxide structured and crystallizes in the trigonal R32 space group. The structure is three-dimensional. Sc3+ is bonded to six equivalent F1- atoms to form corner-sharing ScF6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Sc–F bond lengths are 2.04 Å. F1- is bonded in a linear geometry to two equivalent Sc3+ atoms.
Materials Data on ScF3 by Materials Project

Dataset The Materials Project

ScF3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Sc3+ is bonded to six F1- atoms to form distorted corner-sharing ScF6 pentagonal pyramids. There are a spread of Sc–F bond distances ranging from 1.97–2.09 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Sc3+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Sc3+ atoms.

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