Materials Data on AlB2Pb6(OF)7 by Materials Project
AlB2Pb6(OF)7 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Al3+ is bonded in an octahedral geometry to one O2- and five F1- atoms. The Al–O bond length is 1.91 Å. There is four shorter (1.86 Å) and one longer (1.90 Å) Al–F bond length. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. There are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to four equivalent O2- and three F1- atoms. There are two shorter (2.51 Å) and two longer (2.74 Å) Pb–O bond lengths. There are a spread of Pb–F bond distances ranging from 2.65–2.72 Å. In the second Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to five O2- and four F1- atoms. There are a spread of Pb–O bond distances ranging from 2.39–3.20 Å. There are a spread of Pb–F bond distances ranging from 2.71–2.98 Å. In the third Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There are one shorter (2.27 Å) and one longer (2.45 Å) Pb–O bond lengths. There are a spread of Pb–F bond distances ranging from 2.37–2.97 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to three O2- and two F1- atoms. There are a spread of Pb–O bond distances ranging from 2.35–2.57 Å. There are one shorter (2.32 Å) and one longer (2.76 Å) Pb–F bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and three Pb2+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and three Pb2+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Al3+ and three Pb2+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and one Pb2+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and three Pb2+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to four Pb2+ atoms. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to four Pb2+ atoms. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and three Pb2+ 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:
- 1736747
- Report Number(s):
- mp-1229224
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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