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DOE OSTI2020

Materials Data on K2Ce(NO3)6 by Materials Project

K2Ce(NO3)6 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.84–3.33 Å. There are two inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a cuboctahedral geometry to twelve O2- atoms. There are a spread of Ce–O bond distances ranging from 2.53–2.58 Å. In the second Ce4+ site, Ce4+ is bonded in a cuboctahedral geometry to twelve O2- atoms. There are six shorter (2.56 Å) and six longer (2.58 Å) Ce–O bond lengths. There are three inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.23–1.29 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.23–1.29 Å. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.23–1.29 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ce4+, and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ce4+ and one N5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ce4+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ce4+, and one N5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Ce4+, and one N5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ce4+, and one N5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one N5+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on K2Ce(NO3)6 by Materials Project

K2Ce(NO3)6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.87–3.37 Å. Ce4+ is bonded in a cuboctahedral geometry to twelve O2- atoms. There are a spread of Ce–O bond distances ranging from 2.54–2.61 Å. There are three inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.22–1.29 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.23–1.30 Å. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.23–1.29 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ce4+, and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ce4+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ce4+, and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ce4+, and one N5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Ce4+, and one N5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one K1+ and one N5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ce4+, and one N5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one N5+ atom.

36 MATERIALS SCIENCE↗