Materials Data on Ca5Au4 by Materials Project
Ca5Au4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded to seven Au atoms to form distorted CaAu7 pentagonal bipyramids that share corners with four equivalent CaAu6 octahedra, corners with six equivalent CaAu7 pentagonal bipyramids, corners with five equivalent CaAu6 pentagonal pyramids, edges with three equivalent CaAu7 pentagonal bipyramids, edges with two equivalent CaAu6 pentagonal pyramids, faces with two equivalent CaAu6 octahedra, faces with two equivalent CaAu7 pentagonal bipyramids, and faces with four equivalent CaAu6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 43–51°. There are a spread of Ca–Au bond distances ranging from 3.15–3.54 Å. In the second Ca site, Ca is bonded to six Au atoms to form distorted CaAu6 pentagonal pyramids that share corners with three equivalent CaAu6 octahedra, corners with five equivalent CaAu7 pentagonal bipyramids, corners with four equivalent CaAu6 pentagonal pyramids, edges with two equivalent CaAu7 pentagonal bipyramids, edges with four equivalent CaAu6 pentagonal pyramids, faces with two equivalent CaAu6 octahedra, and faces with four equivalent CaAu7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 37–45°. There are a spread of Ca–Au bond distances ranging from 2.99–3.11 Å. In the third Ca site, Ca is bonded to six Au atoms to form CaAu6 octahedra that share corners with four equivalent CaAu6 octahedra, corners with eight equivalent CaAu7 pentagonal bipyramids, corners with six equivalent CaAu6 pentagonal pyramids, faces with four equivalent CaAu7 pentagonal bipyramids, and faces with four equivalent CaAu6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ca–Au bond distances ranging from 3.11–3.20 Å. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to eight Ca and one Au atom. The Au–Au bond length is 2.91 Å. In the second Au site, Au is bonded in a 9-coordinate geometry to eight Ca 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:
- 1276173
- Report Number(s):
- mp-571264
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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