Materials Data on ScH3 by Materials Project

doi:10.17188/1313996

Title: Materials Data on ScH3 by Materials Project

Dataset
Other Related Research

Abstract

ScH3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in a distorted body-centered cubic geometry to fourteen H1- atoms. There are a spread of Sc–H bond distances ranging from 2.06–2.46 Å. In the second Sc3+ site, Sc3+ is bonded in a distorted body-centered cubic geometry to fourteen H1- atoms. There are a spread of Sc–H bond distances ranging from 2.06–2.46 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to four Sc3+ atoms to form HSc4 tetrahedra that share corners with twelve equivalent HSc6 octahedra, corners with sixteen equivalent HSc4 tetrahedra, edges with six equivalent HSc4 tetrahedra, and faces with four equivalent HSc6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. In the second H1- site, H1- is bonded to six Sc3+ atoms to form HSc6 octahedra that share corners with six equivalent HSc6 octahedra, corners with twenty-four equivalent HSc4 tetrahedra, edges with twelve equivalent HSc6 octahedra, and faces with eight equivalent HSc4 tetrahedra. The corner-sharing octahedral tilt angles are 0°.

Authors:: The Materials Project

Publication Date:: Thu Jul 23 00:00:00 EDT 2020

Other Number(s):: mp-973053

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; ScH3; H-Sc

OSTI Identifier:: 1313996

DOI:: https://doi.org/10.17188/1313996

Citation Formats


                    The Materials Project. Materials Data on ScH3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1313996.

Copy to clipboard


                    The Materials Project. Materials Data on ScH3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1313996

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on ScH3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1313996.  https://www.osti.gov/servlets/purl/1313996. Pub date:Thu Jul 23 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1313996,

  title        = {Materials Data on ScH3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ScH3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in a distorted body-centered cubic geometry to fourteen H1- atoms. There are a spread of Sc–H bond distances ranging from 2.06–2.46 Å. In the second Sc3+ site, Sc3+ is bonded in a distorted body-centered cubic geometry to fourteen H1- atoms. There are a spread of Sc–H bond distances ranging from 2.06–2.46 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to four Sc3+ atoms to form HSc4 tetrahedra that share corners with twelve equivalent HSc6 octahedra, corners with sixteen equivalent HSc4 tetrahedra, edges with six equivalent HSc4 tetrahedra, and faces with four equivalent HSc6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. In the second H1- site, H1- is bonded to six Sc3+ atoms to form HSc6 octahedra that share corners with six equivalent HSc6 octahedra, corners with twenty-four equivalent HSc4 tetrahedra, edges with twelve equivalent HSc6 octahedra, and faces with eight equivalent HSc4 tetrahedra. The corner-sharing octahedral tilt angles are 0°.},

  doi          = {10.17188/1313996},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 23 00:00:00 EDT 2020},

  month        = {Thu Jul 23 00:00:00 EDT 2020}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1313996

Save / Share:

Export Metadata

Save to My Library

Similar records in DOE Data Explorer and OSTI.GOV collections:

Materials Data on ScH3(CO2)3 by Materials Project

Dataset The Materials Project

Sc(OOCH)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.09–2.13 Å. In the second Sc3+ site, Sc3+ is bonded in an octahedral geometry to six O2- atoms. There are two shorter (2.10 Å) and four longer (2.12 Å) Sc–O bond lengths. There are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and twomore »« less
Materials Data on ScH3(ClO5)2 by Materials Project

Dataset The Materials Project

ScH3(O5Cl)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one ScH3(O5Cl)2 sheet oriented in the (-1, 0, 2) direction. Sc is bonded to six O atoms to form ScO6 octahedra that share corners with three ClO4 tetrahedra and an edgeedge with one ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.04–2.20 Å. There are three inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded inmore »« less
Materials Data on ScH3(CO2)3 by Materials Project

Dataset The Materials Project

Sc(OOCH)3 crystallizes in the trigonal R-3c space group. The structure is one-dimensional and consists of three Sc(OOCH)3 ribbons oriented in the (0, 0, 1) direction. Sc3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Sc–O bond lengths are 2.10 Å. C2+ is bonded in a trigonal planar geometry to one H1+ and two equivalent O2- atoms. The C–H bond length is 1.11 Å. Both C–O bond lengths are 1.26 Å. H1+ is bonded in a single-bond geometry to one C2+ atom. O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one C2+more » atom.« less
Materials Data on LiMg9B20 by Materials Project

Dataset The Materials Project

LiMg9B20 is hexagonal omega structure-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li is bonded to twelve B atoms to form LiB12 cuboctahedra that share edges with twelve MgB12 cuboctahedra and faces with eight MgB12 cuboctahedra. There are a spread of Li–B bond distances ranging from 2.48–2.50 Å. There are five inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve B atoms to form MgB12 cuboctahedra that share edges with twelve MgB12 cuboctahedra, faces with two equivalent LiB12 cuboctahedra, and faces with six MgB12 cuboctahedra. There are a spread ofmore »« less
Materials Data on Y(CoB)2 by Materials Project

Dataset The Materials Project

YCo2B2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Y3+ is bonded in a body-centered cubic geometry to eight equivalent B3- atoms. All Y–B bond lengths are 2.89 Å. Co+1.50+ is bonded to four equivalent B3- atoms to form a mixture of distorted edge and corner-sharing CoB4 tetrahedra. All Co–B bond lengths are 2.00 Å. B3- is bonded in a 4-coordinate geometry to four equivalent Y3+ and four equivalent Co+1.50+ atoms.

Similar Records