DOI: 10.17188/1293791
title: Materials Data on Li4Nb3V3(CoO8)2 by Materials Project

description: Li4Nb3V3(CoO8)2 is Hausmannite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four VO6 octahedra and corners with five NbO6 octahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of Li–O bond distances ranging from 1.94–2.05 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.76–1.98 Å. In the third Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.76–2.07 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent CoO6 octahedra, corners with four NbO6 octahedra, and corners with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of Li–O bond distances ranging from 1.97–2.07 Å. There are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three LiO4 tetrahedra, an edgeedge with one CoO6 octahedra, and edges with four VO6 octahedra. There are a spread of Nb–O bond distances ranging from 1.98–2.08 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with three LiO4 tetrahedra, edges with two equivalent NbO6 octahedra, and edges with two equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Nb–O bond distances ranging from 1.95–2.05 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with three LiO4 tetrahedra, edges with two equivalent NbO6 octahedra, and edges with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Nb–O bond distances ranging from 1.95–2.07 Å. There are three inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO4 tetrahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent NbO6 octahedra, and edges with two equivalent VO6 octahedra. There are a spread of V–O bond distances ranging from 1.95–2.09 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO4 tetrahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent NbO6 octahedra, and edges with two equivalent VO6 octahedra. There are a spread of V–O bond distances ranging from 2.02–2.09 Å. In the third V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with three LiO4 tetrahedra, and edges with four NbO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of V–O bond distances ranging from 1.99–2.11 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four NbO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one NbO6 octahedra, and edges with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Co–O bond distances ranging from 2.09–2.26 Å. In the second Co2+ site, Co2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 2.00–2.46 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, one Nb5+, one V3+, and one Co2+ atom to form distorted OLiNbVCo trigonal pyramids that share corners with four OLiNbV2 tetrahedra, corners with two OLiV2Co trigonal pyramids, and an edgeedge with one OLiNbVCo trigonal pyramid. In the second O2- site, O2- is bonded to one Li1+, two V3+, and one Co2+ atom to form distorted OLiV2Co trigonal pyramids that share corners with two equivalent OLiNbV2 tetrahedra and corners with four OLiNbVCo trigonal pyramids. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, and two V3+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, one Nb5+, and two V3+ atoms to form distorted OLiNbV2 tetrahedra that share corners with four OLiNbVCo trigonal pyramids and an edgeedge with one OLiV2Co trigonal pyramid. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Nb5+, and one V3+ atom. In the sixth O2- site, O2- is bonded to one Li1+, one Nb5+, one V3+, and one Co2+ atom to form distorted OLiNbVCo trigonal pyramids that share corners with four OLiNbV2 tetrahedra, corners with two OLiNbVCo trigonal pyramids, and an edgeedge with one OLiNbVCo trigonal pyramid. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Nb5+, one V3+, and one Co2+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Nb5+, one V3+, and one Co2+ atom. In the ninth O2- site, O2- is bonded to one Li1+, two V3+, and one Co2+ atom to form distorted OLiV2Co trigonal pyramids that share corners with two OLiNbVCo tetrahedra, corners with two equivalent OLiV2Co trigonal pyramids, and an edgeedge with one OLiNbV2 tetrahedra. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Nb5+, and one Co2+ atom. In the eleventh O2- site, O2- is bonded to one Li1+, one Nb5+, one V3+, and one Co2+ atom to form a mixture of distorted edge and corner-sharing OLiNbVCo tetrahedra. In the twelfth O2- site, O2- is bonded to one Li1+, one Nb5+, one V3+, and one Co2+ atom to form a mixture of distorted edge and corner-sharing OLiNbVCo tetrahedra. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Nb5+, and one V3+ atom. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, one V3+, and one Co2+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Nb5+, and one Co2+ atom. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, one V3+, and one Co2+ atom.