Materials Data on K3UC5O17 by Materials Project

Abstract

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.