Materials Data on Na4Br2O by Materials Project
Na4OBr2 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to one O2- and five equivalent Br1- atoms to form a mixture of distorted edge and corner-sharing NaBr5O octahedra. The corner-sharing octahedral tilt angles are 0°. The Na–O bond length is 2.29 Å. There are one shorter (2.97 Å) and four longer (3.23 Å) Na–Br bond lengths. In the second Na1+ site, Na1+ is bonded in a distorted linear geometry to two equivalent O2- and four equivalent Br1- atoms. Both Na–O bond lengths are 2.28 Å. All Na–Br bond lengths are 3.23 Å. O2- is bonded to six Na1+ atoms to form corner-sharing ONa6 octahedra. The corner-sharing octahedral tilt angles are 0°. Br1- is bonded in a 9-coordinate geometry to nine Na1+ atoms.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1202695
- Report Number(s):
- mp-28599
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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