Materials Data on Ba5Ta2Cl2O9 by Materials Project
Ba5Ta2O9Cl2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to three equivalent O2- and four equivalent Cl1- atoms. All Ba–O bond lengths are 2.57 Å. There are one shorter (3.22 Å) and three longer (3.60 Å) Ba–Cl bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to nine O2- and one Cl1- atom. There are three shorter (2.76 Å) and six longer (3.05 Å) Ba–O bond lengths. The Ba–Cl bond length is 3.15 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra and faces with six equivalent TaO6 octahedra. There are six shorter (2.98 Å) and six longer (3.03 Å) Ba–O bond lengths. Ta5+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share faces with three equivalent BaO12 cuboctahedra and a faceface with one TaO6 octahedra. There are three shorter (1.90 Å) and three longer (2.17 Å) Ta–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ta5+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Ta5+ atoms. Cl1- is bonded to five Ba2+ atoms to form a mixture of distorted edge and corner-sharing ClBa5 trigonal bipyramids.
- 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:
- 1270832
- Report Number(s):
- mp-559378
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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