U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ca5(AlBi3)2 by Materials Project
Abstract
Ca5Al2Bi6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 9-coordinate geometry to two equivalent Al and seven Bi atoms. Both Ca–Al bond lengths are 3.60 Å. There are a spread of Ca–Bi bond distances ranging from 3.30–3.57 Å. In the second Ca site, Ca is bonded to six Bi atoms to form CaBi6 octahedra that share corners with six CaBi6 octahedra, corners with four equivalent AlCa2Bi4 tetrahedra, edges with two equivalent CaBi6 octahedra, edges with two equivalent AlCa2Bi4 tetrahedra, and faces with two equivalent CaBi6 octahedra. The corner-sharing octahedra tilt angles range from 27–52°. There are a spread of Ca–Bi bond distances ranging from 3.26–3.33 Å. In the third Ca site, Ca is bonded to six Bi atoms to form CaBi6 octahedra that share corners with four equivalent CaBi6 octahedra, edges with two equivalent CaBi6 octahedra, and edges with four equivalent AlCa2Bi4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–43°. There are four shorter (3.20 Å) and two longer (3.22 Å) Ca–Bi bond lengths. Al is bonded to two equivalent Ca and four Bi atoms to form distorted AlCa2Bi4 tetrahedramore »
- Publication Date:
- Other Number(s):
- mp-28088
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Al-Bi-Ca; Ca5(AlBi3)2; crystal structure
- OSTI Identifier:
- 1202207
- DOI:
- https://doi.org/10.17188/1202207
Citation Formats
Materials Data on Ca5(AlBi3)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1202207.
Materials Data on Ca5(AlBi3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1202207
2020.
"Materials Data on Ca5(AlBi3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1202207. https://www.osti.gov/servlets/purl/1202207. Pub date:Wed Jul 22 04:00:00 UTC 2020
@article{osti_1202207,
title = {Materials Data on Ca5(AlBi3)2 by Materials Project},
abstractNote = {Ca5Al2Bi6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 9-coordinate geometry to two equivalent Al and seven Bi atoms. Both Ca–Al bond lengths are 3.60 Å. There are a spread of Ca–Bi bond distances ranging from 3.30–3.57 Å. In the second Ca site, Ca is bonded to six Bi atoms to form CaBi6 octahedra that share corners with six CaBi6 octahedra, corners with four equivalent AlCa2Bi4 tetrahedra, edges with two equivalent CaBi6 octahedra, edges with two equivalent AlCa2Bi4 tetrahedra, and faces with two equivalent CaBi6 octahedra. The corner-sharing octahedra tilt angles range from 27–52°. There are a spread of Ca–Bi bond distances ranging from 3.26–3.33 Å. In the third Ca site, Ca is bonded to six Bi atoms to form CaBi6 octahedra that share corners with four equivalent CaBi6 octahedra, edges with two equivalent CaBi6 octahedra, and edges with four equivalent AlCa2Bi4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–43°. There are four shorter (3.20 Å) and two longer (3.22 Å) Ca–Bi bond lengths. Al is bonded to two equivalent Ca and four Bi atoms to form distorted AlCa2Bi4 tetrahedra that share corners with four equivalent CaBi6 octahedra, corners with two equivalent BiCa6Al pentagonal bipyramids, edges with four CaBi6 octahedra, an edgeedge with one BiCa6Al pentagonal bipyramid, and edges with two equivalent AlCa2Bi4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–65°. There are a spread of Al–Bi bond distances ranging from 2.82–2.91 Å. There are three inequivalent Bi sites. In the first Bi site, Bi is bonded in a 6-coordinate geometry to four Ca and two equivalent Al atoms. In the second Bi site, Bi is bonded to six Ca and one Al atom to form distorted BiCa6Al pentagonal bipyramids that share corners with four equivalent BiCa6Al pentagonal bipyramids, corners with two equivalent AlCa2Bi4 tetrahedra, edges with two equivalent BiCa6Al pentagonal bipyramids, an edgeedge with one AlCa2Bi4 tetrahedra, and faces with two equivalent BiCa6Al pentagonal bipyramids. In the third Bi site, Bi is bonded in a 7-coordinate geometry to six Ca, one Al, and one Bi atom. The Bi–Bi bond length is 3.14 Å.},
doi = {10.17188/1202207},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Jul 22 04:00:00 UTC 2020},
month = {Wed Jul 22 04:00:00 UTC 2020}
}