Materials Data on Ni17(AsO4)12 by Materials Project

Abstract

Ni17(AsO4)12 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are eleven inequivalent Ni+2.12+ sites. In the first Ni+2.12+ site, Ni+2.12+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two NiO6 octahedra, corners with six AsO4 tetrahedra, and edges with two NiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–62°. There are a spread of Ni–O bond distances ranging from 2.02–2.14 Å. In the second Ni+2.12+ site, Ni+2.12+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two NiO6 octahedra, corners with four AsO4 tetrahedra, edges with two NiO6 octahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Ni–O bond distances ranging from 2.02–2.14 Å. In the third Ni+2.12+ site, Ni+2.12+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two NiO6 octahedra, corners with four AsO4 tetrahedra, edges with two NiO6 octahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Ni–O bond distances ranging from 2.02–2.09 Å. In the fourth Ni+2.12+ site, Ni+2.12+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with six AsO4 tetrahedra, and edges with two equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Ni–O bond distances ranging from 2.05–2.13 Å. In the fifth Ni+2.12+ site, Ni+2.12+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with six AsO4 tetrahedra, and edges with two equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are four shorter (2.05 Å) and two longer (2.18 Å) Ni–O bond lengths. In the sixth Ni+2.12+ site, Ni+2.12+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with six AsO4 tetrahedra, and edges with two equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Ni–O bond distances ranging from 2.04–2.12 Å. In the seventh Ni+2.12+ site, Ni+2.12+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two NiO6 octahedra, corners with six AsO4 tetrahedra, and edges with two NiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of Ni–O bond distances ranging from 2.03–2.12 Å. In the eighth Ni+2.12+ site, Ni+2.12+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two NiO6 octahedra, corners with four AsO4 tetrahedra, edges with two NiO6 octahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Ni–O bond distances ranging from 2.03–2.15 Å. In the ninth Ni+2.12+ site, Ni+2.12+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ni–O bond distances ranging from 2.09–2.39 Å. In the tenth Ni+2.12+ site, Ni+2.12+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two NiO6 octahedra, corners with four AsO4 tetrahedra, edges with two NiO6 octahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Ni–O bond distances ranging from 2.02–2.11 Å. In the eleventh Ni+2.12+ site, Ni+2.12+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with six AsO4 tetrahedra, and edges with two equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Ni–O bond distances ranging from 2.05–2.14 Å. There are seven inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with six NiO6 octahedra and an edgeedge with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There is two shorter (1.72 Å) and two longer (1.74 Å) As–O bond length. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with six NiO6 octahedra and an edgeedge with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There is two shorter (1.72 Å) and two longer (1.74 Å) As–O bond length. In the third As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with eight NiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There is two shorter (1.72 Å) and two longer (1.73 Å) As–O bond length. In the fourth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with eight NiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There is three shorter (1.72 Å) and one longer (1.73 Å) As–O bond length. In the fifth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with six NiO6 octahedra and an edgeedge with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of As–O bond distances ranging from 1.70–1.79 Å. In the sixth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with six NiO6 octahedra and an edgeedge with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–58°. There are a spread of As–O bond distances ranging from 1.71–1.78 Å. In the seventh As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with eight NiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There is two shorter (1.72 Å) and two longer (1.73 Å) As–O bond length. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni+2.12+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni+2.12+ and one As5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Ni+2.12+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni+2.12+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Ni+2.12+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Ni+2.12+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Ni+2.12+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni+2.12+ and one As5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni+2.12+ and one As5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni+2.12+ and one As5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni+2.12+ and one As5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni+2.12+ and one As5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ni+2.12+ and one As5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni+2.12+ and one As5+ atom. In the fifteenth O2- site, O2- is bonded to three Ni+2.12+ and one As5+ atom to form a mixture of distorted edge and corner-sharing ONi3As tetrahedra. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni+2.12+ and one As5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ni+2.12+ and one As5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni+2.12+ and one As5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni+2.12+ and one As5+ atom. In the twentieth O2- site, O2- is bonded to three Ni+2.12+ and one As5+ atom to form a mixture of distorted edge and corner-sharing ONi3As trigonal pyramids. In the twenty-first O2- site, O2- is bonded to three Ni+2.12+ and one As5+ atom to form a mixture of edge and corner-sharing ONi3As tetrahedra. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni+2.12+ and one As5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni+2.12+ and one As5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Ni+2.12+ and one As5+ atom.