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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on BaCeC2O6F by Materials Project

BaCe(CO3)2F crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve equivalent O2- atoms to form edge-sharing BaO12 cuboctahedra. All Ba–O bond lengths are 2.99 Å. In the second Ba2+ site, Ba2+ is bonded to six equivalent O2- and six equivalent F1- atoms to form edge-sharing BaO6F6 cuboctahedra. All Ba–O bond lengths are 2.86 Å. All Ba–F bond lengths are 3.04 Å. Ce3+ is bonded in a 10-coordinate geometry to nine O2- and one F1- atom. There are three shorter (2.52 Å) and six longer (2.67 Å) Ce–O bond lengths. The Ce–F bond length is 2.33 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 single-bond geometry to one Ba2+, two equivalent Ce3+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Ce3+, and one C4+ atom. F1- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Ce3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaCeC2O6F by Materials Project

BaCe(CO3)2F crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to nine O2- and one F1- atom. There are a spread of Ba–O bond distances ranging from 2.82–3.08 Å. The Ba–F bond length is 2.79 Å. In the second Ba2+ site, Ba2+ is bonded in a cuboctahedral geometry to twelve O2- atoms. There are six shorter (2.85 Å) and six longer (2.95 Å) Ba–O bond lengths. Ce3+ is bonded in a 9-coordinate geometry to six O2- and three F1- atoms. There are a spread of Ce–O bond distances ranging from 2.50–2.58 Å. There are one shorter (2.53 Å) and two longer (2.57 Å) Ce–F bond lengths. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Ce3+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ce3+ and one C4+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to three equivalent Ce3+ atoms. In the second F1- site, F1- is bonded to one Ba2+ and three equivalent Ce3+ atoms to form distorted corner-sharing FBaCe3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗