Materials Data on BaCeC2O6F by Materials Project
BaCe(CO3)2F crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three Ba(C1O3)2 sheets oriented in the (0, 0, 1) direction and three BaCe2C2(O3F)2 sheets oriented in the (0, 0, 1) direction. In each Ba(C1O3)2 sheet, Ba2+ is bonded in an octahedral geometry to six O2- atoms. All Ba–O bond lengths are 2.65 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+ and one C4+ atom. In each BaCe2C2(O3F)2 sheet, Ba2+ is bonded in a hexagonal planar geometry to six F1- atoms. There are three shorter (3.30 Å) and three longer (3.31 Å) Ba–F bond lengths. There are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 3-coordinate geometry to three equivalent O2- and one F1- atom. All Ce–O bond lengths are 2.21 Å. The Ce–F bond length is 2.67 Å. In the second Ce3+ site, Ce3+ is bonded in a 3-coordinate geometry to three equivalent O2- and one F1- atom. All Ce–O bond lengths are 2.21 Å. The Ce–F bond length is 2.62 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.28 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.28 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ce3+, one C4+, and one F1- atom. The O–F bond length is 2.58 Å. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ce3+, one C4+, and one F1- atom. The O–F bond length is 2.55 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 7-coordinate geometry to three equivalent Ba2+, one Ce3+, and three equivalent O2- atoms. In the second F1- site, F1- is bonded in a 7-coordinate geometry to three equivalent Ba2+, one Ce3+, and three equivalent O2- 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:
- 1280932
- Report Number(s):
- mp-649933
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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