Materials Data on K2UH4C4SNO10 by Materials Project
K2UC4NH4SO10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to two equivalent S2- and six O2- atoms. There are one shorter (3.52 Å) and one longer (3.54 Å) K–S bond lengths. There are a spread of K–O bond distances ranging from 2.77–3.16 Å. In the second 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 2.77–3.23 Å. U3+ is bonded in a distorted pentagonal bipyramidal geometry to one N3- and six O2- atoms. The U–N bond length is 2.37 Å. There are a spread of U–O bond distances ranging from 1.81–2.48 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ 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 1.60 Å. 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. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the fourth 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. N3- is bonded in a distorted linear geometry to one U3+ and one C4+ atom. There are four 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 0.98 Å. In the second 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 third 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 fourth 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 C4+ atom. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one U3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one U3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one U3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U3+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one U3+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one U3+ and one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to two K1+ and two H1+ atoms. In the tenth O2- site, O2- is bonded in a water-like geometry to two K1+ and two H1+ atoms.