Materials Data on Ba2Cu(SCl)2 by 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+ and two equivalent Cu2+ atoms to form a mixture of distorted edge, corner, and face-sharing SBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. Cl1- is bonded in a 6-coordinate geometry to five equivalent Ba2+ and one Cu2+ atom.
- Research Organization:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1663490
- Report Number(s):
- mp-1147581
- Country of Publication:
- United States
- Language:
- English
Similar Records
Materials Data on Ba2Cu(SCl)2 by Materials Project
Materials Data on Ba2Cu(SBr)2 by Materials Project
Materials Data on Ba2Cu(SBr)2 by Materials Project
Dataset
·
Sat May 02 00:00:00 EDT 2020
·
OSTI ID:1706817
Materials Data on Ba2Cu(SBr)2 by Materials Project
Dataset
·
Sun May 03 00:00:00 EDT 2020
·
OSTI ID:1675952
Materials Data on Ba2Cu(SBr)2 by Materials Project
Dataset
·
Wed Dec 26 23:00:00 EST 2018
·
OSTI ID:1729915