DOI: 10.17188/1298834
title: Materials Data on NaLiV2O6 by Materials Project

description: LiNaV2O6 is Esseneite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with four VO4 tetrahedra, edges with three LiO6 octahedra, and edges with two VO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.34–2.53 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six VO4 tetrahedra, edges with two LiO6 octahedra, and an edgeedge with one NaO6 pentagonal pyramid. There are a spread of Na–O bond distances ranging from 2.29–2.40 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with four VO4 tetrahedra, an edgeedge with one NaO6 octahedra, edges with two LiO6 octahedra, and edges with two VO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.35–2.59 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.60 Å. There are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO4 tetrahedra, edges with two LiO6 octahedra, and an edgeedge with one NaO6 pentagonal pyramid. There are a spread of Li–O bond distances ranging from 2.14–2.39 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.48 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO4 tetrahedra, an edgeedge with one NaO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with two NaO6 pentagonal pyramids. There are a spread of Li–O bond distances ranging from 2.11–2.39 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO4 tetrahedra, an edgeedge with one NaO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with two NaO6 pentagonal pyramids. There are a spread of Li–O bond distances ranging from 2.15–2.34 Å. There are eight inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three LiO6 octahedra, corners with two equivalent NaO6 pentagonal pyramids, and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–61°. There are a spread of V–O bond distances ranging from 1.67–1.82 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two equivalent LiO6 octahedra, corners with two VO4 tetrahedra, and an edgeedge with one NaO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 32–65°. There are a spread of V–O bond distances ranging from 1.67–1.82 Å. In the third V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent NaO6 octahedra, corners with two equivalent NaO6 pentagonal pyramids, and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–65°. There are a spread of V–O bond distances ranging from 1.67–1.84 Å. In the fourth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three LiO6 octahedra, corners with two VO4 tetrahedra, and an edgeedge with one NaO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 34–61°. There are a spread of V–O bond distances ranging from 1.67–1.83 Å. In the fifth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three LiO6 octahedra, corners with two equivalent NaO6 pentagonal pyramids, and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–61°. There are a spread of V–O bond distances ranging from 1.68–1.83 Å. In the sixth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three LiO6 octahedra, corners with two VO4 tetrahedra, and an edgeedge with one NaO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 33–63°. There are a spread of V–O bond distances ranging from 1.67–1.82 Å. In the seventh V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent NaO6 octahedra, corners with two equivalent NaO6 pentagonal pyramids, and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–64°. There are a spread of V–O bond distances ranging from 1.66–1.83 Å. In the eighth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two equivalent LiO6 octahedra, corners with two VO4 tetrahedra, and an edgeedge with one NaO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 34–62°. There are a spread of V–O bond distances ranging from 1.67–1.83 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Li1+, and one V5+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Na1+, two Li1+, and one V5+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Li1+, and one V5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Li1+, and one V5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two V5+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Li1+, and one V5+ atom. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Li1+, and one V5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two V5+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Li1+, and one V5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two V5+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two V5+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Li1+, and one V5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one V5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two V5+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V5+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Li1+, and one V5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two V5+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one V5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, two Li1+, and one V5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two V5+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Li1+, and one V5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one V5+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Li1+, and one V5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Li1+, and one V5+ atom.