Materials Data on ScH11(BrO3)2 by Materials Project

doi:10.17188/1676628

Title: Materials Data on ScH11(BrO3)2 by Materials Project

Dataset
Other Related Research

Abstract

ScH11O6(Br)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four hydrobromic acid molecules and one ScH11O6 cluster. In the ScH11O6 cluster, Sc3+ is bonded to seven O2- atoms to form distorted edge-sharing ScO7 pentagonal bipyramids. There are a spread of Sc–O bond distances ranging from 2.06–2.23 Å. There are eleven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventhmore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1197297

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; ScH11(BrO3)2; Br-H-O-Sc

OSTI Identifier:: 1676628

DOI:: https://doi.org/10.17188/1676628

Citation Formats


                    The Materials Project. Materials Data on ScH11(BrO3)2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1676628.

Copy to clipboard


                    The Materials Project. Materials Data on ScH11(BrO3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1676628

Copy to clipboard


                    The Materials Project. 2019.  
"Materials Data on ScH11(BrO3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1676628.  https://www.osti.gov/servlets/purl/1676628. Pub date:Sat Jan 12 00:00:00 EST 2019

Copy to clipboard


                    
@article{osti_1676628,

  title        = {Materials Data on ScH11(BrO3)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ScH11O6(Br)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four hydrobromic acid molecules and one ScH11O6 cluster. In the ScH11O6 cluster, Sc3+ is bonded to seven O2- atoms to form distorted edge-sharing ScO7 pentagonal bipyramids. There are a spread of Sc–O bond distances ranging from 2.06–2.23 Å. There are eleven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Sc3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Sc3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Sc3+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Sc3+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sc3+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Sc3+ and two H1+ atoms.},

  doi          = {10.17188/1676628},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1676628

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on CaH12(BrO3)2 by Materials Project

Dataset The Materials Project

Ca(H2O)6(Br)2 crystallizes in the trigonal P321 space group. The structure is one-dimensional and consists of two hydrobromic acid molecules and one Ca(H2O)6 ribbon oriented in the (0, 0, 1) direction. In the Ca(H2O)6 ribbon, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.45 Å) and six longer (2.64 Å) Ca–O bond lengths. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometrymore »« less
Materials Data on Ba(BrO3)2 by Materials Project

Dataset The Materials Project

Ba(BrO3)2 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.30 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ba2+ and one Br5+ atom. The O–Br bond length is 1.67 Å. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and one Br5+ atom. The O–Br bond length is 1.69 Å. In the third O2-more »« less
Materials Data on Pb(BrO3)2 by Materials Project

Dataset The Materials Project

Pb(O3Br)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Pb2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.69–3.03 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one Br5+ atom. The O–Br bond length is 1.69 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+ and one Br5+ atom. The O–Br bond length is 1.69 Å. In the third O2-more »« less
Materials Data on BaBi4(BrO3)2 by Materials Project

Dataset The Materials Project

BaOBi2O3(BiOBr)2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two BaOBi2O3 sheets oriented in the (0, 0, 1) direction and two BiOBr sheets oriented in the (0, 0, 1) direction. In each BaOBi2O3 sheet, Ba2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ba–O bond lengths are 2.75 Å. Bi3+ is bonded to four equivalent O2- atoms to form distorted corner-sharing BiO4 trigonal pyramids. All Bi–O bond lengths are 2.22 Å. O2- is bonded to two equivalent Ba2+ and two equivalent Bi3+ atoms to form a mixture of distortedmore »« less
Materials Data on Sr(BrO3)2 by Materials Project

Dataset The Materials Project

Sr(O3Br)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.88 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sr2+ and one Br5+ atom. The O–Br bond length is 1.70 Å. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and one Br5+ atom. The O–Br bond length is 1.68 Å. In the third O2-more »« less

Similar Records