Materials Data on Sr2AlCO3F5 by Materials Project
Sr2AlCO3F5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to two O2- and seven F1- atoms. There are one shorter (2.63 Å) and one longer (2.69 Å) Sr–O bond lengths. There are a spread of Sr–F bond distances ranging from 2.47–2.73 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to four O2- and four F1- atoms. There are a spread of Sr–O bond distances ranging from 2.59–2.75 Å. There are a spread of Sr–F bond distances ranging from 2.48–2.60 Å. Al3+ is bonded in an octahedral geometry to one O2- and five F1- atoms. The Al–O bond length is 1.87 Å. There are a spread of Al–F bond distances ranging from 1.81–1.90 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Al3+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one C4+ atom. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Al3+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Sr2+ and one Al3+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Al3+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one Al3+ atom. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to three Sr2+ and one Al3+ atom.
- 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:
- 1268818
- Report Number(s):
- mp-555467
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
Similar Records
Materials Data on Na2Sr2Al2PO4F9 by Materials Project
Materials Data on Sr2CoCO3F5 by Materials Project