Materials Data on BaSrMn2Al9PbO20 by Materials Project
BaSrMn2Al9PbO20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–2.93 Å. Sr2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.69 Å. There are two inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four AlO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent AlO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–1.98 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six AlO4 tetrahedra, an edgeedge with one AlO6 octahedra, and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.19 Å. There are nine inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one AlO6 octahedra and corners with four AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Al–O bond distances ranging from 1.75–1.81 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with four AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Al–O bond distances ranging from 1.75–1.79 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with four AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Al–O bond distances ranging from 1.75–1.80 Å. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one AlO6 octahedra and corners with four AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Al–O bond distances ranging from 1.75–1.81 Å. In the fifth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two equivalent AlO6 octahedra, and corners with three AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–66°. There are a spread of Al–O bond distances ranging from 1.75–1.81 Å. In the sixth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three MnO6 octahedra and corners with three AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–64°. There are a spread of Al–O bond distances ranging from 1.74–1.81 Å. In the seventh Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three MnO6 octahedra and corners with three AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–63°. There is two shorter (1.76 Å) and two longer (1.80 Å) Al–O bond length. In the eighth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two equivalent AlO6 octahedra, and corners with three AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–65°. There are a spread of Al–O bond distances ranging from 1.77–1.82 Å. In the ninth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with three MnO6 octahedra. There are a spread of Al–O bond distances ranging from 1.91–2.00 Å. Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.37–2.86 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Al3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Al3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Al3+ and one Pb2+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Al3+ and one Pb2+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+3.50+ and one Al3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mn+3.50+ and two Al3+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mn+3.50+ and two Al3+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+3.50+ and one Al3+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Sr2+, and two Al3+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Sr2+, and two Al3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, two Al3+, and one Pb2+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, two Al3+, and one Pb2+ atom. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to one Mn+3.50+ and two Al3+ atoms. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to one Mn+3.50+ and two Al3+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Mn+3.50+, one Al3+, and one Pb2+ atom. In the eighteenth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Sr2+, two Mn+3.50+, and one Al3+ atom. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two Al3+ atoms. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two Al3+ 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:
- 1688044
- Report Number(s):
- mp-1227545
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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