DOI: 10.17188/1700213
title: Materials Data on K5UCr3H3NO17 by Materials Project

description: K5UCr3NH3O17 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.83–2.98 Å. In the second K1+ site, K1+ is bonded to eight O2- atoms to form KO8 hexagonal bipyramids that share corners with two equivalent KO8 hexagonal bipyramids, corners with three CrO4 tetrahedra, and edges with two equivalent KO8 hexagonal bipyramids. There are a spread of K–O bond distances ranging from 2.76–3.06 Å. In the third K1+ site, K1+ is bonded in a 2-coordinate geometry to three H1+ and two O2- atoms. There are a spread of K–H bond distances ranging from 2.93–3.06 Å. Both K–O bond lengths are 2.63 Å. In the fourth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.00 Å. In the fifth K1+ site, K1+ is bonded in a 8-coordinate geometry to two H1+ and six O2- atoms. There are one shorter (2.80 Å) and one longer (2.90 Å) K–H bond lengths. There are a spread of K–O bond distances ranging from 2.78–2.92 Å. U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with five CrO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.83–2.40 Å. There are three inequivalent Cr5+ sites. In the first Cr5+ site, Cr5+ is bonded to four O2- atoms to form CrO4 tetrahedra that share a cornercorner with one KO8 hexagonal bipyramid and corners with two equivalent UO7 pentagonal bipyramids. There are a spread of Cr–O bond distances ranging from 1.63–1.70 Å. In the second Cr5+ site, Cr5+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two equivalent KO8 hexagonal bipyramids and a cornercorner with one UO7 pentagonal bipyramid. There are a spread of Cr–O bond distances ranging from 1.64–1.75 Å. In the third Cr5+ site, Cr5+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two equivalent UO7 pentagonal bipyramids. There are a spread of Cr–O bond distances ranging from 1.64–1.69 Å. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.27 Å) N–O bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted L-shaped geometry to two K1+ atoms. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one K1+ atom. In the third H1+ site, H1+ is bonded in a distorted L-shaped geometry to two equivalent K1+ atoms. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Cr5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Cr5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one U6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Cr5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one U6+, and one Cr5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Cr5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Cr5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one U6+, and one Cr5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one U6+, and one Cr5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one Cr5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one N5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Cr5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one N5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one Cr5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one U6+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one U6+, and one Cr5+ atom.