Materials Data on Ni17(As3O16)2 by Materials Project

Abstract

Ni17(As3O16)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are nine inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NiO6 octahedra, edges with two equivalent AsO6 octahedra, and edges with seven NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–18°. There are a spread of Ni–O bond distances ranging from 2.07–2.18 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three NiO6 octahedra, corners with three AsO4 tetrahedra, an edgeedge with one AsO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–18°. There are a spread of Ni–O bond distances ranging from 2.03–2.15 Å. In the third Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three equivalent NiO6 octahedra, corners with three AsO4 tetrahedra, an edgeedge with one AsO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–18°. There are a spread of Ni–O bond distances ranging from 2.03–2.15 Å. In the fourth Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with three AsO4 tetrahedra, an edgeedge with one AsO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–14°. There are a spread of Ni–O bond distances ranging from 2.04–2.16 Å. In the fifth Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NiO6 octahedra, edges with two equivalent AsO6 octahedra, and edges with seven NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–18°. There are a spread of Ni–O bond distances ranging from 2.08–2.17 Å. In the sixth Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NiO6 octahedra, edges with two equivalent AsO6 octahedra, and edges with eight NiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–14°. There are a spread of Ni–O bond distances ranging from 2.11–2.14 Å. In the seventh Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two NiO6 octahedra, corners with three AsO4 tetrahedra, an edgeedge with one AsO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–15°. There are a spread of Ni–O bond distances ranging from 2.04–2.16 Å. In the eighth Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three equivalent NiO6 octahedra, corners with three AsO4 tetrahedra, an edgeedge with one AsO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–14°. There are a spread of Ni–O bond distances ranging from 2.04–2.15 Å. In the ninth Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two NiO6 octahedra, corners with three AsO4 tetrahedra, an edgeedge with one AsO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–14°. There are a spread of Ni–O bond distances ranging from 2.00–2.17 Å. There are three inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to six O2- atoms to form AsO6 octahedra that share edges with eleven NiO6 octahedra. There are a spread of As–O bond distances ranging from 1.83–1.91 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with nine NiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of As–O bond distances ranging from 1.71–1.77 Å. In the third As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with nine NiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of As–O bond distances ranging from 1.71–1.77 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Ni2+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to three Ni2+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to three Ni2+ and one As5+ atom. In the fourth O2- site, O2- is bonded to five Ni2+ atoms to form ONi5 square pyramids that share corners with two equivalent ONi6 octahedra and edges with five ONi4As square pyramids. The corner-sharing octahedral tilt angles are 7°. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni2+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Ni2+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni2+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni2+ and one As5+ atom. In the ninth O2- site, O2- is bonded to four Ni2+ and one As5+ atom to form ONi4As square pyramids that share corners with four ONi4As square pyramids, an edgeedge with one ONi6 octahedra, and edges with four ONi4As square pyramids. In the tenth O2- site, O2- is bonded to four Ni2+ and one As5+ atom to form ONi4As square pyramids that share corners with five ONi4As square pyramids, edges with two equivalent ONi6 octahedra, and edges with three ONi4As square pyramids. In the eleventh O2- site, O2- is bonded to four Ni2+ and one As5+ atom to form ONi4As square pyramids that share corners with three ONi4As square pyramids, edges with two equivalent ONi6 octahedra, and edges with four ONi4As square pyramids. In the twelfth O2- site, O2- is bonded to six Ni2+ atoms to form ONi6 octahedra that share a cornercorner with one ONi6 octahedra, corners with two equivalent ONi5 square pyramids, and edges with seven ONi4As square pyramids. The corner-sharing octahedral tilt angles are 0°. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni2+ and one As5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni2+ and one As5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni2+ and one As5+ atom. In the sixteenth O2- site, O2- is bonded to four Ni2+ and one As5+ atom to form ONi4As square pyramids that share corners with two ONi4As square pyramids, edges with two equivalent ONi6 octahedra, and edges with four ONi5 square pyramids.