Materials Data on U7V5Ag3O35 by Materials Project

Abstract

U7V5Ag3O35 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are seven inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one UO6 octahedra, corners with two equivalent VO4 tetrahedra, and an edgeedge with one VO4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of U–O bond distances ranging from 1.82–2.50 Å. In the second U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one UO6 octahedra, corners with two equivalent VO4 tetrahedra, and an edgeedge with one VO4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of U–O bond distances ranging from 1.80–2.51 Å. In the third U6+ site, U6+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.82–2.60 Å. In the fourth U6+ site, U6+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.85–2.63 Å. In the fifth U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with four VO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.84–2.24 Å. In the sixth U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share a cornercorner with one UO7 pentagonal bipyramid and corners with four VO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.85–2.23 Å. In the seventh U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share a cornercorner with one UO7 pentagonal bipyramid and corners with four VO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.90–2.22 Å. There are five inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent UO6 octahedra and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 34°. There are a spread of V–O bond distances ranging from 1.72–1.75 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent UO6 octahedra and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 36°. There is two shorter (1.73 Å) and two longer (1.74 Å) V–O bond length. In the third V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent UO6 octahedra and corners with two equivalent UO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 30°. All V–O bond lengths are 1.74 Å. In the fourth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent UO6 octahedra and corners with two equivalent UO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 30°. All V–O bond lengths are 1.74 Å. In the fifth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four UO6 octahedra. The corner-sharing octahedra tilt angles range from 33–34°. There are a spread of V–O bond distances ranging from 1.73–1.76 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ag–O bond distances ranging from 2.31–3.04 Å. In the second Ag1+ site, Ag1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ag–O bond distances ranging from 2.30–3.06 Å. There are twenty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two U6+ and one V5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two U6+ and one V5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two U6+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one Ag1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and two equivalent Ag1+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and two equivalent Ag1+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one U6+ and one Ag1+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one U6+ and two equivalent Ag1+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two U6+ and one V5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two U6+ and one V5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two U6+ and one V5+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one U6+ and two equivalent Ag1+ atoms. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one U6+ and one Ag1+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one U6+ and two equivalent Ag1+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one U6+ and one V5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one U6+ and one V5+ atom. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to one U6+ and one V5+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one U6+ and one V5+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one U6+ and one V5+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one U6+ and two equivalent Ag1+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U6+ and one Ag1+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+, one V5+, and one Ag1+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+, one V5+, and one Ag1+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one U6+ and one V5+ atom. In the twenty-fifth O2- site, O2- is bonded in a linear geometry to two U6+ atoms. In the twenty-sixth O2- site, O2- is bonded in a linear geometry to two U6+ atoms. In the twenty-seventh O2- site, O2- is bonded in a linear geometry to two U6+ atoms.