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DOE OSTI2020

Materials Data on RbUC3O8 by Materials Project

RbUC3O8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 3.05–3.53 Å. U3+ is bonded in a distorted pentagonal bipyramidal geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.80–2.51 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one U3+, and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one U3+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one U3+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+, one U3+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one U3+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one U3+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one U3+, and one C4+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Rb4UC3O11 by Materials Project

Rb4UC3O11 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.89–3.28 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.94–3.38 Å. U6+ is bonded in a distorted hexagonal bipyramidal geometry to eight O2- atoms. There are two shorter (1.85 Å) and six longer (2.45 Å) U–O bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.32 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.27 Å) and two longer (1.32 Å) C–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to four Rb1+ and one U6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+, one U6+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+, one U6+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+, one U6+, and one C4+ atom.

36 MATERIALS SCIENCE↗