Materials Data on Ba2Cu(SCl)2 by Materials Project

doi:10.17188/1706817

Title: Materials Data on Ba2Cu(SCl)2 by Materials Project

Dataset
Other Related Research

Abstract

Ba2Cu(SCl)2 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to five equivalent S2- and four equivalent Cl1- atoms. There are one shorter (3.06 Å) and four longer (3.44 Å) Ba–S bond lengths. All Ba–Cl bond lengths are 3.31 Å. Cu2+ is bonded to two equivalent S2- and four equivalent Cl1- atoms to form corner-sharing CuS2Cl4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Cu–S bond lengths are 2.41 Å. All Cu–Cl bond lengths are 2.43 Å. S2- is bonded to five equivalent Ba2+ and one Cu2+ atom to form distorted SBa5Cu octahedra that share corners with five equivalent SBa5Cu octahedra, corners with twelve equivalent ClBa4Cu2 octahedra, edges with eight equivalent SBa5Cu octahedra, and faces with four equivalent ClBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–57°. Cl1- is bonded to four equivalent Ba2+ and two equivalent Cu2+ atoms to form distorted ClBa4Cu2 octahedra that share corners with two equivalent ClBa4Cu2 octahedra, corners with twelve equivalent SBa5Cu octahedra, edges with two equivalent ClBa4Cu2 octahedra, faces with four equivalent SBa5Cu octahedra, and faces with four equivalent ClBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–57°.

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1147578

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; Ba2Cu(SCl)2; Ba-Cl-Cu-S

OSTI Identifier:: 1706817

DOI:: https://doi.org/10.17188/1706817

Citation Formats


                    The Materials Project. Materials Data on Ba2Cu(SCl)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1706817.

Copy to clipboard


                    The Materials Project. Materials Data on Ba2Cu(SCl)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1706817

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on Ba2Cu(SCl)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1706817.  https://www.osti.gov/servlets/purl/1706817. Pub date:Sat May 02 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1706817,

  title        = {Materials Data on Ba2Cu(SCl)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba2Cu(SCl)2 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to five equivalent S2- and four equivalent Cl1- atoms. There are one shorter (3.06 Å) and four longer (3.44 Å) Ba–S bond lengths. All Ba–Cl bond lengths are 3.31 Å. Cu2+ is bonded to two equivalent S2- and four equivalent Cl1- atoms to form corner-sharing CuS2Cl4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Cu–S bond lengths are 2.41 Å. All Cu–Cl bond lengths are 2.43 Å. S2- is bonded to five equivalent Ba2+ and one Cu2+ atom to form distorted SBa5Cu octahedra that share corners with five equivalent SBa5Cu octahedra, corners with twelve equivalent ClBa4Cu2 octahedra, edges with eight equivalent SBa5Cu octahedra, and faces with four equivalent ClBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–57°. Cl1- is bonded to four equivalent Ba2+ and two equivalent Cu2+ atoms to form distorted ClBa4Cu2 octahedra that share corners with two equivalent ClBa4Cu2 octahedra, corners with twelve equivalent SBa5Cu octahedra, edges with two equivalent ClBa4Cu2 octahedra, faces with four equivalent SBa5Cu octahedra, and faces with four equivalent ClBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–57°.},

  doi          = {10.17188/1706817},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1706817

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on Ba2Cu(SCl)2 by Materials Project

Dataset The Materials Project

Ba2Cu(SCl)2 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to four equivalent S2- and five equivalent Cl1- atoms. All Ba–S bond lengths are 3.19 Å. There are one shorter (3.23 Å) and four longer (3.45 Å) Ba–Cl bond lengths. Cu2+ is bonded to four equivalent S2- and two equivalent Cl1- atoms to form distorted corner-sharing CuS4Cl2 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–S bond lengths are 2.33 Å. Both Cu–Cl bond lengths are 3.18 Å. S2- is bonded to four equivalent Ba2+ andmore »« less
Materials Data on Ba2Cu(BO3)2 by Materials Project

Dataset The Materials Project

Ba2Cu(BO3)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–2.97 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.83–3.17 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging frommore »« less
Materials Data on Ba2Cu(PO4)2 by Materials Project

Dataset The Materials Project

Ba2Cu(PO4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.05 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.97 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+,more »« less
Materials Data on Ba2Cu(SBr)2 by Materials Project

Dataset The Materials Project

Ba2Cu(SBr)2 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to four equivalent S2- and five equivalent Br1- atoms. All Ba–S bond lengths are 3.19 Å. There are four shorter (3.50 Å) and one longer (3.53 Å) Ba–Br bond lengths. Cu2+ is bonded to four equivalent S2- and two equivalent Br1- atoms to form distorted corner-sharing CuS4Br2 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–S bond lengths are 2.35 Å. Both Cu–Br bond lengths are 3.29 Å. S2- is bonded to four equivalent Ba2+ andmore »« less
Materials Data on Ba2Cu(SBr)2 by Materials Project

Dataset The Materials Project

Ba2Cu(SBr)2 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to five equivalent S2- and four equivalent Br1- atoms. There are one shorter (2.99 Å) and four longer (3.59 Å) Ba–S bond lengths. All Ba–Br bond lengths are 3.43 Å. Cu2+ is bonded to two equivalent S2- and four equivalent Br1- atoms to form corner-sharing CuS2Br4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Cu–S bond lengths are 2.40 Å. All Cu–Br bond lengths are 2.54 Å. S2- is bonded in a 6-coordinate geometry to fivemore »« less

Similar Records