Materials Data on K3UH6C5SNO13 by Materials Project

Abstract

K3UC5NH6SO13 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.77–2.98 Å. In the second K1+ site, K1+ is bonded to seven O2- atoms to form distorted KO7 pentagonal bipyramids that share a cornercorner with one UNO6 pentagonal bipyramid and an edgeedge with one KO7 pentagonal bipyramid. There are a spread of K–O bond distances ranging from 2.72–2.99 Å. In the third K1+ site, K1+ is bonded in a 9-coordinate geometry to one H1+, two equivalent S2-, and six O2- atoms. The K–H bond length is 2.99 Å. There are one shorter (3.43 Å) and one longer (3.47 Å) K–S bond lengths. There are a spread of K–O bond distances ranging from 2.84–3.30 Å. U4+ is bonded to one N3- and six O2- atoms to form distorted UNO6 pentagonal bipyramids that share a cornercorner with one KO7 pentagonal bipyramid. The U–N bond length is 2.38 Å. There are a spread of U–O bond distances ranging from 1.82–2.44 Å. There are five inequivalent C+3.60+ sites. In the first C+3.60+ site, C+3.60+ 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 second C+3.60+ site, C+3.60+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.61 Å. In the third C+3.60+ site, C+3.60+ 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 fourth C+3.60+ site, C+3.60+ 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 fifth C+3.60+ site, C+3.60+ 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. N3- is bonded in a distorted linear geometry to one U4+ and one C+3.60+ atom. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. S2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one C+3.60+ atom. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one U4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one C+3.60+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U4+ and one C+3.60+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one U4+, and one C+3.60+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one U4+ atom. In the sixth O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one U4+ and one C+3.60+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one C+3.60+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one U4+, and one C+3.60+ atom. In the tenth O2- site, O2- is bonded in a water-like geometry to two equivalent K1+ and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a water-like geometry to two K1+ and two H1+ atoms. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one C+3.60+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one C+3.60+ atom.