DOE OSTI2018
NiV2O6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighteen inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two NiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of V–O bond distances ranging from 1.71–1.80 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two NiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of V–O bond distances ranging from 1.71–1.80 Å. In the third V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four NiO6 octahedra and edges with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 45–50°. There are a spread of V–O bond distances ranging from 1.76–2.14 Å. In the fourth V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.29 Å. In the fifth V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.30 Å. In the sixth V5+ site, V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with four NiO6 octahedra, corners with two equivalent VO4 tetrahedra, and an edgeedge with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of V–O bond distances ranging from 1.72–2.23 Å. In the seventh V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.27 Å. In the eighth V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.28 Å. In the ninth V5+ site, V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with four NiO6 octahedra, corners with two equivalent VO4 tetrahedra, and an edgeedge with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of V–O bond distances ranging from 1.72–2.22 Å. In the tenth V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.30 Å. In the eleventh V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.28 Å. In the twelfth V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.29 Å. In the thirteenth V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.30 Å. In the fourteenth V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.68–2.26 Å. In the fifteenth V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.67–2.25 Å. In the sixteenth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two NiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of V–O bond distances ranging from 1.71–1.80 Å. In the seventeenth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent VO6 octahedra and corners with two NiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of V–O bond distances ranging from 1.72–1.80 Å. In the eighteenth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent VO6 octahedra and corners with two NiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of V–O bond distances ranging from 1.71–1.80 Å. 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 two VO4 tetrahedra and edges with two NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.99–2.06 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four VO6 octahedra, a cornercorner with one VO4 tetrahedra, and edges with two NiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–51°. There are a spread of Ni–O bond distances ranging from 2.01–2.13 Å. In the third Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two VO4 tetrahedra and edges with two NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.00–2.06 Å. In the fourth Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one VO4 tetrahedra and edges with two NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.02–2.15 Å. In the fifth Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one VO4 tetrahedra and edges with two NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.02–2.16 Å. In the sixth Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four VO6 octahedra and edges with two NiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–50°. There are a spread of Ni–O bond distances ranging from 2.01–2.19 Å. In the seventh Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one VO4 tetrahedra and edges with two NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.02–2.15 Å. In the eighth Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent VO6 octahedra, a cornercorner with one VO4 tetrahedra, and edges with two NiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Ni–O bond distances ranging from 2.02–2.16 Å. In the ninth Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent VO6 octahedra, a cornercorner with one VO4 tetrahedra, and edges with two NiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Ni–O bond distances ranging from 2.02–2.23 Å. There are fifty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two Ni2+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two Ni2+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two Ni2+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two Ni2+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two Ni2+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two Ni2+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two Ni2+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two Ni2+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two Ni2+ atoms. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three V5+ atoms. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to three V5+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to three V5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V5+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V5+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V5+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V5+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V5+ atoms. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Ni2+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Ni2+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one Ni2+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Ni2+ atom. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Ni2+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Ni2+ atom. In the twenty-fifth O2- site, O2- is bonded in a trigonal planar geometry to two V5+ and one Ni2+ atom. In the twenty-sixth O2- site, O2- is bonded in a trigonal planar geometry to two V5+ and one Ni2+ atom. In the twenty-seventh O2- site, O2- is bonded in a trigonal planar geometry to two V5+ and one Ni2+ atom. In the twenty-eighth O2- site, O2- is bonded in a trigonal planar geometry to two V5+ and one Ni2+ atom. In the twenty-ninth O2- site, O2- is bonded in a trigonal planar geometry to two V5+ and one Ni2+ atom. In the thirtieth O2- site, O2- is bonded in a trigonal planar geometry to two V5+ and one Ni2+ atom. In the thirty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one Ni2+ atom. In the thirty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one Ni2+ atom. In the thirty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Ni2+ atom. In the thirty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two V5+ and one Ni2+ atom. In the thirty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to two V5+ and one Ni2+ atom. In the thirty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Ni2+ atom. In the thirty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three V5+ atoms. In the thirty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V5+ atoms. In the thirty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V5+ atoms. In the fortieth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V5+ atoms. In the forty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to three V5+ atoms. In the forty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to three V5+ atoms. In the forty-third O2- site, O2- is bonded in a 1-coordinate geometry to three V5+ atoms. In the forty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to three V5+ atoms. In the forty-fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three V5+ atoms. In the forty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two Ni2+ atoms. In the forty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two Ni2+ atoms. In the forty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two Ni2+ atoms. In the forty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two Ni2+ atoms. In the fiftieth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two Ni2+ atoms. In the fifty-first O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two Ni2+ atoms. In the fifty-second O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two Ni2+ atoms. In the fifty-third O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two Ni2+ atoms. In the fifty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two Ni2+ atoms.