Materials Data on La3B(CBr)2 by Materials Project

doi:10.17188/1274919

Title: Materials Data on La3B(CBr)2 by Materials Project

Dataset
Other Related Research

Abstract

La3B(CBr)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent La+2.33+ sites. In the first La+2.33+ site, La+2.33+ is bonded to three C4- and three Br1- atoms to form a mixture of distorted edge and corner-sharing LaC3Br3 octahedra. The corner-sharing octahedra tilt angles range from 40–106°. There are one shorter (2.48 Å) and two longer (2.66 Å) La–C bond lengths. There are two shorter (3.12 Å) and one longer (3.39 Å) La–Br bond lengths. In the second La+2.33+ site, La+2.33+ is bonded to three C4- and three equivalent Br1- atoms to form a mixture of distorted edge and corner-sharing LaC3Br3 octahedra. The corner-sharing octahedra tilt angles range from 40–106°. There are one shorter (2.50 Å) and two longer (2.67 Å) La–C bond lengths. There are two shorter (3.19 Å) and one longer (3.43 Å) La–Br bond lengths. In the third La+2.33+ site, La+2.33+ is bonded in a 8-coordinate geometry to four C4- and four Br1- atoms. There are two shorter (2.81 Å) and two longer (2.85 Å) La–C bond lengths. There are a spread of La–Br bond distances ranging from 3.22–3.42 Å. B3+ is bonded in a bent 150 degrees geometry to two C4-more »« less

Publication Date:: Tue Jul 21 00:00:00 EDT 2020

Other Number(s):: mp-569072

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; B-Br-C-La; La3B(CBr)2; crystal structure

OSTI Identifier:: 1274919

DOI:: https://doi.org/10.17188/1274919

Citation Formats


                    Materials Data on La3B(CBr)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1274919.

Copy to clipboard


                    Materials Data on La3B(CBr)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1274919

Copy to clipboard


                    2020.  
"Materials Data on La3B(CBr)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1274919.  https://www.osti.gov/servlets/purl/1274919. Pub date:Tue Jul 21 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1274919,

  title        = {Materials Data on La3B(CBr)2 by Materials Project},

  
  abstractNote = {La3B(CBr)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent La+2.33+ sites. In the first La+2.33+ site, La+2.33+ is bonded to three C4- and three Br1- atoms to form a mixture of distorted edge and corner-sharing LaC3Br3 octahedra. The corner-sharing octahedra tilt angles range from 40–106°. There are one shorter (2.48 Å) and two longer (2.66 Å) La–C bond lengths. There are two shorter (3.12 Å) and one longer (3.39 Å) La–Br bond lengths. In the second La+2.33+ site, La+2.33+ is bonded to three C4- and three equivalent Br1- atoms to form a mixture of distorted edge and corner-sharing LaC3Br3 octahedra. The corner-sharing octahedra tilt angles range from 40–106°. There are one shorter (2.50 Å) and two longer (2.67 Å) La–C bond lengths. There are two shorter (3.19 Å) and one longer (3.43 Å) La–Br bond lengths. In the third La+2.33+ site, La+2.33+ is bonded in a 8-coordinate geometry to four C4- and four Br1- atoms. There are two shorter (2.81 Å) and two longer (2.85 Å) La–C bond lengths. There are a spread of La–Br bond distances ranging from 3.22–3.42 Å. B3+ is bonded in a bent 150 degrees geometry to two C4- atoms. There is one shorter (1.49 Å) and one longer (1.50 Å) B–C bond length. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded in a 1-coordinate geometry to five La+2.33+ and one B3+ atom. In the second C4- site, C4- is bonded in a 1-coordinate geometry to five La+2.33+ and one B3+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to five La+2.33+ atoms. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to five La+2.33+ atoms.},

  doi          = {10.17188/1274919},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue Jul 21 00:00:00 EDT 2020},

  month        = {Tue Jul 21 00:00:00 EDT 2020}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1274919

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on P2H9(CBr)3 by Materials Project

Dataset

P(CH3)3PBr3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four phosphorus tribromide molecules and four trimethylphosphine molecules.
Materials Data on Ce6B2(CBr)3 by Materials Project

Dataset

Ce6B2(CBr)3 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are three inequivalent Ce+3.17+ sites. In the first Ce+3.17+ site, Ce+3.17+ is bonded to three C+3.33- and three Br1- atoms to form a mixture of distorted corner and edge-sharing CeC3Br3 octahedra. The corner-sharing octahedral tilt angles are 0°. There are one shorter (2.35 Å) and two longer (2.54 Å) Ce–C bond lengths. There are two shorter (3.16 Å) and one longer (3.17 Å) Ce–Br bond lengths. In the second Ce+3.17+ site, Ce+3.17+ is bonded in a 9-coordinate geometry to four equivalent B3-, two equivalent C+3.33-, and threemore »« less
Materials Data on FePH12(CBr)4 by Materials Project

Dataset

FeBr4(CH3)4P is Silicon tetrafluoride-derived structured and crystallizes in the cubic F-43m space group. The structure is zero-dimensional and consists of four phosphonium, tetramethyl- molecules and four tetrabromoiron molecules.
Materials Data on SiH8(CBr)4 by Materials Project

Dataset

SiH8(CBr)4 is Silicon tetrafluoride-derived structured and crystallizes in the tetragonal P-42_1c space group. The structure is zero-dimensional and consists of two tetrakis(bromomethyl)silane molecules. Si4+ is bonded in a tetrahedral geometry to four equivalent C2- atoms. All Si–C bond lengths are 1.89 Å. C2- is bonded to one Si4+, two H1+, and one Br1- atom to form distorted corner-sharing CSiH2Br tetrahedra. There is one shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. The C–Br bond length is 1.97 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry tomore »« less
Materials Data on Sr2Cu(OF)2 by Materials Project

Dataset

Sr2Cu(OF)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a body-centered cubic geometry to four equivalent O2- and four equivalent F1- atoms. All Sr–O bond lengths are 2.66 Å. All Sr–F bond lengths are 2.50 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 2.00 Å. O2- is bonded to four equivalent Sr2+ and two equivalent Cu2+ atoms to form distorted OSr4Cu2 octahedra that share corners with two equivalent OSr4Cu2 octahedra, corners with twelve equivalent FSr4 tetrahedra, edges with two equivalent OSr4Cu2 octahedra,more »« less

Similar Records