Materials Data on UNiP2 by Materials Project

Abstract

UNiP2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent U4+ sites. In the first U4+ site, U4+ is bonded in a 8-coordinate geometry to eight P3- atoms. There are a spread of U–P bond distances ranging from 2.75–2.90 Å. In the second U4+ site, U4+ is bonded in a 8-coordinate geometry to eight P3- atoms. There are a spread of U–P bond distances ranging from 2.76–2.88 Å. In the third U4+ site, U4+ is bonded to eight P3- atoms to form distorted UP8 hexagonal bipyramids that share corners with twelve NiP4 tetrahedra, edges with four equivalent UP8 hexagonal bipyramids, edges with six NiP4 tetrahedra, and faces with four equivalent UP8 hexagonal bipyramids. There are a spread of U–P bond distances ranging from 2.87–2.96 Å. There are three inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four equivalent UP8 hexagonal bipyramids, corners with four equivalent NiP4 tetrahedra, edges with two equivalent UP8 hexagonal bipyramids, and edges with four equivalent NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.27–2.33 Å. In the second Ni2+ site, Ni2+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four equivalent UP8 hexagonal bipyramids, corners with four equivalent NiP4 tetrahedra, edges with two equivalent UP8 hexagonal bipyramids, and edges with four equivalent NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.25–2.35 Å. In the third Ni2+ site, Ni2+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four equivalent UP8 hexagonal bipyramids, corners with four equivalent NiP4 tetrahedra, and edges with two equivalent UP8 hexagonal bipyramids. There are a spread of Ni–P bond distances ranging from 2.22–2.26 Å. There are six inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to four equivalent U4+, four Ni2+, and one P3- atom. The P–P bond length is 2.28 Å. In the second P3- site, P3- is bonded in a 2-coordinate geometry to four equivalent U4+, two equivalent Ni2+, and one P3- atom. In the third P3- site, P3- is bonded in a 8-coordinate geometry to four equivalent U4+ and four Ni2+ atoms. In the fourth P3- site, P3- is bonded in a 6-coordinate geometry to four equivalent U4+ and two equivalent Ni2+ atoms. In the fifth P3- site, P3- is bonded in a 4-coordinate geometry to four U4+ and four equivalent P3- atoms. There are a spread of P–P bond distances ranging from 2.63–2.73 Å. In the sixth P3- site, P3- is bonded in a 4-coordinate geometry to four U4+ and four equivalent P3- atoms.