Materials Data on ScHO2 (SG:62) by Materials Project

doi:10.17188/1278449

Title: Materials Data on ScHO2 (SG:62) by Materials Project

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Abstract

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Publication Date:: 2014-07-08

Other Number(s):: mp-625678

DOE Contract Number:: AC02-05CH11231;

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; crystal structure; electronic bandstructure; H-O-Sc; H1 O2 Sc1; ICSD-24304

OSTI Identifier:: 1278449

DOI:: https://doi.org/10.17188/1278449

Citation Formats


                    Materials Data on ScHO2 (SG:62) by Materials Project.  United States: N. p., 2014. 
        Web.  doi:10.17188/1278449.

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                    Materials Data on ScHO2 (SG:62) by Materials Project.  United States.  doi:https://doi.org/10.17188/1278449

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                    2014.  
"Materials Data on ScHO2 (SG:62) by Materials Project".  United States.  doi:https://doi.org/10.17188/1278449.  https://www.osti.gov/servlets/purl/1278449. Pub date:Tue Jul 08 20:00:00 EDT 2014

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@article{osti_1278449,

  title        = {Materials Data on ScHO2 (SG:62) by Materials Project},

  
  abstractNote = {Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations},

  doi          = {10.17188/1278449},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2014},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1278449

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Materials Data on ScHO2 by Materials Project

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ScOOH crystallizes in the orthorhombic Cmc2_1 space group. The structure is two-dimensional and consists of two ScOOH sheets oriented in the (0, 1, 0) direction. Sc3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing ScO6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Sc–O bond distances ranging from 2.09–2.17 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sc3+ atoms to formmore »« less
Materials Data on ScHO2 by Materials Project

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ScOOH crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to one H1+ and five O2- atoms. The Sc–H bond length is 2.26 Å. There are a spread of Sc–O bond distances ranging from 2.00–2.20 Å. In the second Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to one H1+ and five O2- atoms. The Sc–H bond length is 2.25 Å. There are a spread of Sc–O bond distances ranging from 1.94–2.22 Å. There are two inequivalent H1+ sites.more »« less
Materials Data on ScHO2 by Materials Project

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ScOOH crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sc3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ScO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Sc–O bond distances ranging from 2.07–2.24 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Sc3+ atoms. In the second O2- site, O2- is bonded in a distortedmore »« less
Materials Data on ScHO2 by Materials Project

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ScOOH crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sc3+ is bonded to six equivalent O2- atoms to form edge-sharing ScO6 octahedra. All Sc–O bond lengths are 2.14 Å. H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.22 Å. O2- is bonded in a 4-coordinate geometry to three equivalent Sc3+ and one H1+ atom.
Materials Data on ScHO2 by Materials Project

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ScOOH crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.12–2.28 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sc3+ atoms to form a mixture of distorted corner and edge-sharing OSc4 tetrahedra. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Sc3+ andmore » one H1+ atom.« less

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