Materials Data on ScH3(CO2)3 by Materials Project

doi:10.17188/1682686

Title: Materials Data on ScH3(CO2)3 by Materials Project

Dataset
Other Related Research

Abstract

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+ atom.

Publication Date:: 2020-05-02

Other Number(s):: mp-1193413

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; C-H-O-Sc; ScH3(CO2)3; crystal structure

OSTI Identifier:: 1682686

DOI:: https://doi.org/10.17188/1682686

Citation Formats


                    Materials Data on ScH3(CO2)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1682686.

Copy to clipboard


                    Materials Data on ScH3(CO2)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1682686

Copy to clipboard


                    2020.  
"Materials Data on ScH3(CO2)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1682686.  https://www.osti.gov/servlets/purl/1682686. Pub date:Sat May 02 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1682686,

  title        = {Materials Data on ScH3(CO2)3 by Materials Project},

  
  abstractNote = {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+ atom.},

  doi          = {10.17188/1682686},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1682686

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

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 by Materials Project

Dataset

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 fourmore »« less
Materials Data on ScH3(ClO5)2 by Materials Project

Dataset

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 SmH3(CO2)3 by Materials Project

Dataset

SmH3(CO2)3 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Sm3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sm–O bond distances ranging from 2.44–2.59 Å. C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. H1+ is bonded in a single-bond geometry to one C2+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bondmore »« less
Materials Data on NdH3(CO2)3 by Materials Project

Dataset

Nd(HCOO)3 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.48–2.61 Å. C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. H1+ is bonded in a single-bond geometry to one C2+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bondmore »« less

Similar Records