Materials Data on BaCaRu2 by Materials Project
BaCaRu2 is Zintl Phase-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ba is bonded in a 4-coordinate geometry to four equivalent Ca and ten Ru atoms. All Ba–Ca bond lengths are 3.06 Å. There are four shorter (3.06 Å) and six longer (3.53 Å) Ba–Ru bond lengths. Ca is bonded in a 4-coordinate geometry to four equivalent Ba and ten Ru atoms. There are four shorter (3.06 Å) and six longer (3.53 Å) Ca–Ru bond lengths. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded to six equivalent Ba and four equivalent Ca atoms to form distorted RuBa6Ca4 tetrahedra that share corners with six equivalent RuBa6Ca4 tetrahedra, edges with twelve equivalent RuBa4Ca6 tetrahedra, and faces with sixteen RuBa6Ca4 tetrahedra. In the second Ru site, Ru is bonded to four equivalent Ba and six equivalent Ca atoms to form distorted RuBa4Ca6 tetrahedra that share corners with six equivalent RuBa4Ca6 tetrahedra, edges with twelve equivalent RuBa6Ca4 tetrahedra, and faces with sixteen RuBa6Ca4 tetrahedra.
- 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:
- 1279201
- Report Number(s):
- mp-631512
- Country of Publication:
- United States
- Language:
- English
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