DOI: 10.17188/1653246
title: Materials Data on U2AsPHW6NO12 by Materials Project

description: U2W6AsPNHO12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent U4+ sites. In the first U4+ site, U4+ is bonded to six O2- atoms to form distorted UO6 octahedra that share a cornercorner with one WHO4 square pyramid, corners with two equivalent AsO4 tetrahedra, and corners with two equivalent PO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.99–2.51 Å. In the second U4+ site, U4+ is bonded to six O2- atoms to form distorted UO6 octahedra that share corners with two equivalent AsO4 tetrahedra, corners with two equivalent PO4 tetrahedra, and a faceface with one WHO4 square pyramid. There are a spread of U–O bond distances ranging from 2.01–2.55 Å. There are six inequivalent W+2.67+ sites. In the first W+2.67+ site, W+2.67+ is bonded in a rectangular see-saw-like geometry to one N3-, one H1+, and two O2- atoms. The W–N bond length is 2.19 Å. The W–H bond length is 1.92 Å. There are one shorter (2.17 Å) and one longer (2.29 Å) W–O bond lengths. In the second W+2.67+ site, W+2.67+ is bonded in a single-bond geometry to one O2- atom. The W–O bond length is 2.12 Å. In the third W+2.67+ site, W+2.67+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of W–O bond distances ranging from 2.22–2.32 Å. In the fourth W+2.67+ site, W+2.67+ is bonded in a distorted bent 120 degrees geometry to one N3- and one O2- atom. The W–N bond length is 1.92 Å. The W–O bond length is 2.06 Å. In the fifth W+2.67+ site, W+2.67+ is bonded to one H1+ and four O2- atoms to form WHO4 square pyramids that share a cornercorner with one UO6 octahedra, a cornercorner with one AsO4 tetrahedra, a cornercorner with one PO4 tetrahedra, and a faceface with one UO6 octahedra. The corner-sharing octahedral tilt angles are 44°. The W–H bond length is 1.92 Å. There are a spread of W–O bond distances ranging from 2.14–2.22 Å. In the sixth W+2.67+ site, W+2.67+ is bonded in a single-bond geometry to one N3- atom. The W–N bond length is 2.01 Å. As3- is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four UO6 octahedra and a cornercorner with one WHO4 square pyramid. The corner-sharing octahedra tilt angles range from 41–55°. There are a spread of As–O bond distances ranging from 1.74–1.79 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four UO6 octahedra and a cornercorner with one WHO4 square pyramid. The corner-sharing octahedra tilt angles range from 25–56°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. N3- is bonded in a distorted T-shaped geometry to three W+2.67+ atoms. H1+ is bonded in a bent 120 degrees geometry to two W+2.67+ atoms. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one W+2.67+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one U4+, one W+2.67+, and one As3- atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one U4+, one W+2.67+, and one As3- atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one U4+, one W+2.67+, and one As3- atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one U4+, one W+2.67+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one U4+, one W+2.67+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one U4+ and two W+2.67+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one W+2.67+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one U4+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one U4+ and one As3- atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one U4+ and two W+2.67+ atoms.