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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K4UC3O11 by Materials Project

K4UO2(CO3)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.22 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.32 Å. U6+ is bonded in a distorted hexagonal bipyramidal geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 1.85–2.46 Å. 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 (1.27 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 (1.26 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 distorted single-bond geometry to four K1+ and one U6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+, one U6+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three K1+, one U6+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+, one U6+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KUC3O10 by Materials Project

KUC3O10 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two KUC3O10 sheets oriented in the (0, 1, 0) direction. K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.62–3.22 Å. U is bonded in a distorted linear geometry to four O atoms. There are a spread of U–O bond distances ranging from 1.80–2.51 Å. There are three inequivalent C sites. In the first C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the third C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. Both C–O bond lengths are 1.27 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one C atom. In the second O site, O is bonded in a distorted single-bond geometry to one K and one C atom. In the third O site, O is bonded in a single-bond geometry to one K and one C atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one U and one C atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one U and one C atom. In the sixth O site, O is bonded in a single-bond geometry to one U atom. In the seventh O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent K and one O atom. The O–O bond length is 1.23 Å. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one K and one U atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one K and one O atom. In the tenth O site, O is bonded in a distorted single-bond geometry to one K and one C atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3UC5O17 by Materials Project

K3UC5O17 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.66–3.24 Å. In the second K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.76–3.03 Å. In the third K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.67–3.28 Å. U is bonded in a distorted pentagonal bipyramidal geometry to seven O atoms. There are a spread of U–O bond distances ranging from 1.82–2.45 Å. There are five inequivalent C sites. In the first C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.27 Å) C–O bond length. In the second C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.23 Å) and one longer (1.28 Å) C–O bond length. In the third C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the fourth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the fifth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. There are seventeen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one K and one U atom. In the second O site, O is bonded in a distorted single-bond geometry to two K and one U atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one U and one C atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one K, one U, and one C atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one K and one C atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one K and one C atom. In the seventh O site, O is bonded in a 1-coordinate geometry to one K, one U, and one C atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one K, one U, and one C atom. In the ninth O site, O is bonded in a distorted single-bond geometry to two equivalent K and one C atom. In the tenth O site, O is bonded in a distorted single-bond geometry to three K and one C atom. In the eleventh O site, O is bonded in a 1-coordinate geometry to one K, one U, and one C atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to two K and one C atom. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to one K and one O atom. The O–O bond length is 1.24 Å. In the fourteenth O site, O is bonded in a 3-coordinate geometry to two equivalent K and one O atom. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to one K and one O atom. The O–O bond length is 1.23 Å. In the sixteenth O site, O is bonded in a bent 120 degrees geometry to one K and one O atom. In the seventeenth O site, O is bonded in a water-like geometry to two equivalent K atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4UC2O11 by Materials Project

K4UC2O11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent K sites. In the first K site, K is bonded to eight O atoms to form distorted KO8 hexagonal bipyramids that share corners with two equivalent KO8 hexagonal bipyramids and corners with four equivalent UO8 hexagonal bipyramids. There are a spread of K–O bond distances ranging from 2.69–3.05 Å. In the second K site, K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.74–3.21 Å. In the third K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.66–3.14 Å. In the fourth K site, K is bonded in a 9-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.72–3.14 Å. U is bonded to eight O atoms to form distorted UO8 hexagonal bipyramids that share corners with four equivalent KO8 hexagonal bipyramids. There are a spread of U–O bond distances ranging from 1.85–2.45 Å. There are two inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.27–1.33 Å. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.26–1.33 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two K, one U, and one O atom. The O–O bond length is 1.38 Å. In the second O site, O is bonded in a distorted single-bond geometry to three K, one U, and one C atom. In the third O site, O is bonded in a 1-coordinate geometry to three K and one U atom. In the fourth O site, O is bonded in a 4-coordinate geometry to four K atoms. In the fifth O site, O is bonded in a distorted single-bond geometry to two K and one U atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two equivalent K, one U, and one C atom. In the seventh O site, O is bonded in a distorted single-bond geometry to three K and one C atom. In the eighth O site, O is bonded in a distorted single-bond geometry to three K and one C atom. In the ninth O site, O is bonded in a distorted single-bond geometry to three K, one U, and one C atom. In the tenth O site, O is bonded in a distorted single-bond geometry to three K, one U, and one C atom. In the eleventh O site, O is bonded in a 5-coordinate geometry to three K, one U, and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3UC5O17 by Materials Project

K3UC5O17 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent K sites. In the first K site, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.60–3.12 Å. In the second K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.80–3.19 Å. In the third K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.66–3.25 Å. U is bonded in a distorted pentagonal bipyramidal geometry to seven O atoms. There are a spread of U–O bond distances ranging from 1.82–2.43 Å. There are five inequivalent C sites. In the first C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the second C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the third C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the fourth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the fifth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. There are seventeen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one K and one U atom. In the second O site, O is bonded in a 1-coordinate geometry to two K and one U atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one U and one C atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one K, one U, and one C atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one K and one C atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one K and one C atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one K, one U, and one C atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one K, one U, and one C atom. In the ninth O site, O is bonded in a distorted single-bond geometry to two equivalent K and one C atom. In the tenth O site, O is bonded in a distorted single-bond geometry to three K and one C atom. In the eleventh O site, O is bonded in a 1-coordinate geometry to one K, one U, and one C atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to two K and one C atom. In the thirteenth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the fourteenth O site, O is bonded in a distorted T-shaped geometry to two equivalent K and one O atom. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to one K and one O atom. The O–O bond length is 1.24 Å. In the sixteenth O site, O is bonded in a water-like geometry to one K and one O atom. In the seventeenth O site, O is bonded in a 3-coordinate geometry to two equivalent K and one O atom. The O–O bond length is 1.25 Å.

36 MATERIALS SCIENCE↗