Materials Data on Ca9Zn4Bi9 by Materials Project
Ca9Zn4Bi9 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are five inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to two equivalent Zn and six Bi atoms. Both Ca–Zn bond lengths are 3.61 Å. There are two shorter (3.28 Å) and four longer (3.38 Å) Ca–Bi bond lengths. In the second Ca site, Ca is bonded to six Bi atoms to form a mixture of edge and corner-sharing CaBi6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Ca–Bi bond distances ranging from 3.25–3.46 Å. In the third Ca site, Ca is bonded in a 7-coordinate geometry to one Zn and six Bi atoms. The Ca–Zn bond length is 3.31 Å. There are a spread of Ca–Bi bond distances ranging from 3.32–3.44 Å. In the fourth Ca site, Ca is bonded in a 7-coordinate geometry to two equivalent Zn and five Bi atoms. Both Ca–Zn bond lengths are 3.22 Å. There are a spread of Ca–Bi bond distances ranging from 3.20–3.33 Å. In the fifth Ca site, Ca is bonded in a 7-coordinate geometry to four Zn and five Bi atoms. There are two shorter (3.23 Å) and two longer (3.57 Å) Ca–Zn bond lengths. There are a spread of Ca–Bi bond distances ranging from 3.27–3.36 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 10-coordinate geometry to six Ca and four Bi atoms. There are a spread of Zn–Bi bond distances ranging from 2.79–3.11 Å. In the second Zn site, Zn is bonded in a 6-coordinate geometry to two equivalent Ca and four Bi atoms. There are a spread of Zn–Bi bond distances ranging from 2.82–2.93 Å. There are five inequivalent Bi sites. In the first Bi site, Bi is bonded in a 8-coordinate geometry to six Ca and two Zn atoms. In the second Bi site, Bi is bonded to six Ca and one Zn atom to form a mixture of distorted edge and corner-sharing BiCa6Zn pentagonal bipyramids. In the third Bi site, Bi is bonded in a 7-coordinate geometry to five Ca and two equivalent Zn atoms. In the fourth Bi site, Bi is bonded in a distorted body-centered cubic geometry to six Ca and two equivalent Zn atoms. In the fifth Bi site, Bi is bonded in a 7-coordinate geometry to five Ca and two equivalent Zn 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:
- 1201461
- Report Number(s):
- mp-27262
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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