Materials Data on Ca14MnBi11 by Materials Project
Ca14MnBi11 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are four inequivalent Ca sites. In the first Ca site, Ca is bonded in a 5-coordinate geometry to six Bi atoms. There are a spread of Ca–Bi bond distances ranging from 3.26–3.83 Å. In the second Ca site, Ca is bonded in a 5-coordinate geometry to five Bi atoms. There are a spread of Ca–Bi bond distances ranging from 3.24–3.54 Å. In the third Ca site, Ca is bonded to six Bi atoms to form distorted CaBi6 octahedra that share corners with four CaBi6 octahedra, corners with two equivalent MnBi4 tetrahedra, edges with two equivalent CaBi6 octahedra, and faces with two CaBi6 octahedra. The corner-sharing octahedra tilt angles range from 38–55°. There are a spread of Ca–Bi bond distances ranging from 3.29–3.32 Å. In the fourth Ca site, Ca is bonded to six Bi atoms to form CaBi6 octahedra that share corners with eight CaBi6 octahedra, corners with two equivalent MnBi4 tetrahedra, and faces with two equivalent CaBi6 octahedra. The corner-sharing octahedra tilt angles range from 39–55°. There are a spread of Ca–Bi bond distances ranging from 3.24–3.43 Å. Mn is bonded to four equivalent Bi atoms to form distorted MnBi4 tetrahedra that share corners with twelve CaBi6 octahedra. The corner-sharing octahedra tilt angles range from 40–51°. All Mn–Bi bond lengths are 2.80 Å. There are four inequivalent Bi sites. In the first Bi site, Bi is bonded in a 10-coordinate geometry to eight Ca atoms. In the second Bi site, Bi is bonded in a 7-coordinate geometry to six Ca and one Mn atom. In the third Bi site, Bi is bonded in a 8-coordinate geometry to eight Ca atoms. In the fourth Bi site, Bi is bonded in a 7-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:
- 1275543
- Report Number(s):
- mp-570149
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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