DOI: 10.17188/1708565
title: Materials Data on Ba3V2Ni6(AsO6)4 by Materials Project

description: Ba3V2Ni6(AsO6)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six NiO6 octahedra, edges with six BaO12 cuboctahedra, edges with three VO4 tetrahedra, edges with three AsO4 tetrahedra, and faces with two NiO6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Ba–O bond distances ranging from 2.95–3.19 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six NiO6 octahedra, edges with six BaO12 cuboctahedra, an edgeedge with one VO4 tetrahedra, edges with five AsO4 tetrahedra, and faces with two NiO6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Ba–O bond distances ranging from 2.95–3.20 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six NiO6 octahedra, edges with six BaO12 cuboctahedra, edges with two equivalent VO4 tetrahedra, edges with four AsO4 tetrahedra, and faces with two NiO6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Ba–O bond distances ranging from 2.95–3.20 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with six NiO6 octahedra and edges with three BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of V–O bond distances ranging from 1.70–1.77 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with six NiO6 octahedra and edges with three BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of V–O bond distances ranging from 1.70–1.77 Å. There are six inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three BaO12 cuboctahedra, corners with two equivalent VO4 tetrahedra, corners with four AsO4 tetrahedra, edges with three NiO6 octahedra, and a faceface with one BaO12 cuboctahedra. There are a spread of Ni–O bond distances ranging from 2.06–2.09 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three BaO12 cuboctahedra, a cornercorner with one VO4 tetrahedra, corners with five AsO4 tetrahedra, edges with three NiO6 octahedra, and a faceface with one BaO12 cuboctahedra. There are a spread of Ni–O bond distances ranging from 2.06–2.09 Å. In the third Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three BaO12 cuboctahedra, corners with three VO4 tetrahedra, corners with three AsO4 tetrahedra, edges with three NiO6 octahedra, and a faceface with one BaO12 cuboctahedra. There are a spread of Ni–O bond distances ranging from 2.06–2.09 Å. In the fourth Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three BaO12 cuboctahedra, corners with two equivalent VO4 tetrahedra, corners with four AsO4 tetrahedra, edges with three NiO6 octahedra, and a faceface with one BaO12 cuboctahedra. There are a spread of Ni–O bond distances ranging from 2.06–2.09 Å. In the fifth Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three BaO12 cuboctahedra, corners with three VO4 tetrahedra, corners with three AsO4 tetrahedra, edges with three NiO6 octahedra, and a faceface with one BaO12 cuboctahedra. There are three shorter (2.07 Å) and three longer (2.08 Å) Ni–O bond lengths. In the sixth Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three BaO12 cuboctahedra, a cornercorner with one VO4 tetrahedra, corners with five AsO4 tetrahedra, edges with three NiO6 octahedra, and a faceface with one BaO12 cuboctahedra. There are one shorter (2.07 Å) and five longer (2.08 Å) Ni–O bond lengths. There are four 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 edges with three BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 53–57°. There is one shorter (1.69 Å) and three 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 edges with three BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 54–57°. There is one shorter (1.69 Å) and three 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 six NiO6 octahedra and edges with three BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 53–57°. There is one shorter (1.69 Å) and three longer (1.74 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 six NiO6 octahedra and edges with three BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 53–57°. There is one shorter (1.69 Å) and three longer (1.74 Å) As–O bond length. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, two Ni2+, and one As5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, two Ni2+, and one As5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, two Ni2+, and one As5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, two Ni2+, and one As5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, two Ni2+, and one As5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, two Ni2+, and one As5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, two Ni2+, and one As5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, two Ni2+, and one As5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, two Ni2+, and one As5+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, two Ni2+, and one As5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one V5+, and two Ni2+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one V5+, and two Ni2+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, two Ni2+, and one As5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one V5+, and two Ni2+ atoms. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one V5+, and two Ni2+ atoms. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, two Ni2+, and one As5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one V5+, and two Ni2+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one V5+, and two Ni2+ atoms.