DOI: 10.17188/1304854
title: Materials Data on Li11V12(OF)24 by Materials Project

description: Li11V12(OF)24 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eleven inequivalent Li sites. In the first Li site, Li is bonded in a distorted trigonal bipyramidal geometry to one O and four F atoms. The Li–O bond length is 2.26 Å. There are a spread of Li–F bond distances ranging from 1.92–2.13 Å. In the second Li site, Li is bonded in a 5-coordinate geometry to one O and four F atoms. The Li–O bond length is 2.33 Å. There are a spread of Li–F bond distances ranging from 1.90–2.41 Å. In the third Li site, Li is bonded in a 2-coordinate geometry to one O and four F atoms. The Li–O bond length is 2.43 Å. There are a spread of Li–F bond distances ranging from 1.87–2.30 Å. In the fourth Li site, Li is bonded in a distorted octahedral geometry to five O and one F atom. There are a spread of Li–O bond distances ranging from 1.97–2.23 Å. The Li–F bond length is 1.94 Å. In the fifth Li site, Li is bonded in a 5-coordinate geometry to one O and four F atoms. The Li–O bond length is 2.27 Å. There are a spread of Li–F bond distances ranging from 1.90–2.16 Å. In the sixth Li site, Li is bonded in a 5-coordinate geometry to one O and four F atoms. The Li–O bond length is 2.42 Å. There are a spread of Li–F bond distances ranging from 1.86–2.28 Å. In the seventh Li site, Li is bonded in a 5-coordinate geometry to one O and four F atoms. The Li–O bond length is 2.33 Å. There are a spread of Li–F bond distances ranging from 1.91–2.43 Å. In the eighth Li site, Li is bonded in a distorted octahedral geometry to five O and one F atom. There are a spread of Li–O bond distances ranging from 1.97–2.26 Å. The Li–F bond length is 1.96 Å. In the ninth Li site, Li is bonded in a 5-coordinate geometry to one O and four F atoms. The Li–O bond length is 2.28 Å. There are a spread of Li–F bond distances ranging from 1.90–2.15 Å. In the tenth Li site, Li is bonded in a 5-coordinate geometry to one O and four F atoms. The Li–O bond length is 2.33 Å. There are a spread of Li–F bond distances ranging from 1.90–2.22 Å. In the eleventh Li site, Li is bonded in a 6-coordinate geometry to five O and one F atom. There are a spread of Li–O bond distances ranging from 2.01–2.52 Å. The Li–F bond length is 1.94 Å. There are twelve inequivalent V sites. In the first V site, V is bonded in a 5-coordinate geometry to three O and two F atoms. There are a spread of V–O bond distances ranging from 1.64–1.88 Å. There is one shorter (1.84 Å) and one longer (1.87 Å) V–F bond length. In the second V site, V is bonded in a 5-coordinate geometry to four O and two F atoms. There are a spread of V–O bond distances ranging from 1.63–2.47 Å. There is one shorter (1.85 Å) and one longer (1.94 Å) V–F bond length. In the third V site, V is bonded in a 5-coordinate geometry to three O and two F atoms. There are a spread of V–O bond distances ranging from 1.65–1.89 Å. There is one shorter (1.90 Å) and one longer (1.97 Å) V–F bond length. In the fourth V site, V is bonded in a 6-coordinate geometry to four O and two F atoms. There are a spread of V–O bond distances ranging from 1.67–2.45 Å. There is one shorter (1.86 Å) and one longer (2.01 Å) V–F bond length. In the fifth V site, V is bonded in a 5-coordinate geometry to four O and two F atoms. There are a spread of V–O bond distances ranging from 1.64–2.44 Å. There is one shorter (1.85 Å) and one longer (1.95 Å) V–F bond length. In the sixth V site, V is bonded in a 5-coordinate geometry to three O and two F atoms. There are a spread of V–O bond distances ranging from 1.64–1.90 Å. There is one shorter (1.85 Å) and one longer (1.87 Å) V–F bond length. In the seventh V site, V is bonded in a 5-coordinate geometry to four O and two F atoms. There are a spread of V–O bond distances ranging from 1.66–2.61 Å. There is one shorter (1.91 Å) and one longer (1.96 Å) V–F bond length. In the eighth V site, V is bonded in a 6-coordinate geometry to four O and two F atoms. There are a spread of V–O bond distances ranging from 1.68–2.44 Å. There is one shorter (1.86 Å) and one longer (2.01 Å) V–F bond length. In the ninth V site, V is bonded in a 5-coordinate geometry to four O and two F atoms. There are a spread of V–O bond distances ranging from 1.64–2.44 Å. There is one shorter (1.82 Å) and one longer (1.84 Å) V–F bond length. In the tenth V site, V is bonded in a 5-coordinate geometry to three O and two F atoms. There are a spread of V–O bond distances ranging from 1.63–1.91 Å. There is one shorter (1.84 Å) and one longer (1.86 Å) V–F bond length. In the eleventh V site, V is bonded in a 5-coordinate geometry to four O and two F atoms. There are a spread of V–O bond distances ranging from 1.65–2.41 Å. There is one shorter (1.84 Å) and one longer (1.91 Å) V–F bond length. In the twelfth V site, V is bonded in a 5-coordinate geometry to three O and two F atoms. There are a spread of V–O bond distances ranging from 1.64–1.90 Å. There is one shorter (1.86 Å) and one longer (1.87 Å) V–F bond length. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to one Li and two V atoms. In the second O site, O is bonded in a 1-coordinate geometry to one Li and two V atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two V atoms. In the fourth O site, O is bonded in a distorted single-bond geometry to one Li and one V atom. In the fifth O site, O is bonded in a 1-coordinate geometry to one Li and two V atoms. In the sixth O site, O is bonded in a distorted T-shaped geometry to one Li and two V atoms. In the seventh O site, O is bonded in a 2-coordinate geometry to two Li and one V atom. In the eighth O site, O is bonded in a distorted T-shaped geometry to one Li and two V atoms. In the ninth O site, O is bonded in a bent 150 degrees geometry to two V atoms. In the tenth O site, O is bonded in a T-shaped geometry to one Li and two V atoms. In the eleventh O site, O is bonded in a 1-coordinate geometry to one Li and two V atoms. In the twelfth O site, O is bonded in a distorted L-shaped geometry to one Li and one V atom. In the thirteenth O site, O is bonded in a 2-coordinate geometry to two Li and two V atoms. In the fourteenth O site, O is bonded in a 1-coordinate geometry to one Li and two V atoms. In the fifteenth O site, O is bonded in a distorted T-shaped geometry to one Li and two V atoms. In the sixteenth O site, O is bonded in a distorted T-shaped geometry to one Li and two V atoms. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to two V atoms. In the eighteenth O site, O is bonded in a distorted L-shaped geometry to one Li and one V atom. In the nineteenth O site, O is bonded in a T-shaped geometry to one Li and two V atoms. In the twentieth O site, O is bonded in a 1-coordinate geometry to one Li and two V atoms. In the twenty-first O site, O is bonded in a distorted water-like geometry to one Li and one V atom. In the twenty-second O site, O is bonded in a distorted bent 150 degrees geometry to one Li and two V atoms. In the twenty-third O site, O is bonded in a 1-coordinate geometry to one Li and two V atoms. In the twenty-fourth O site, O is bonded in a distorted trigonal planar geometry to one Li and two V atoms. There are twenty-four inequivalent F sites. In the first F site, F is bonded in a bent 120 degrees geometry to one Li and one V atom. In the second F site, F is bonded in a bent 120 degrees geometry to one Li and one V atom. In the third F site, F is bonded in a bent 120 degrees geometry to one Li and one V atom. In the fourth F site, F is bonded in a trigonal planar geometry to two Li and one V atom. In the fifth F site, F is bonded in a bent 120 degrees geometry to one Li and one V atom. In the sixth F site, F is bonded in a trigonal planar geometry to two Li and one V atom. In the seventh F site, F is bonded in a trigonal planar geometry to two Li and one V atom. In the eighth F site, F is bonded in a 4-coordinate geometry to three Li and one V atom. In the ninth F site, F is bonded in a bent 120 degrees geometry to one Li and one V atom. In the tenth F site, F is bonded in a bent 120 degrees geometry to one Li and one V atom. In the eleventh F site, F is bonded in a trigonal planar geometry to two Li and one V atom. In the twelfth F site, F is bonded in a bent 120 degrees geometry to one Li and one V atom. In the thirteenth F site, F is bonded in a trigonal planar geometry to two Li and one V atom. In the fourteenth F site, F is bonded in a bent 120 degrees geometry to one Li and one V atom. In the fifteenth F site, F is bonded in a trigonal planar geometry to two Li and one V atom. In the sixteenth F site, F is bonded in a 4-coordinate geometry to three Li and one V atom. In the seventeenth F site, F is bonded in a bent 120 degrees geometry to one Li and one V atom. In the eighteenth F site, F is bonded in a bent 120 degrees geometry to one Li and one V atom. In the nineteenth F site, F is bonded in a bent 120 degrees geometry to one Li and one V atom. In the twentieth F site, F is bonded in a bent 120 degrees geometry to one Li and one V atom. In the twenty-first F site, F is bonded in a bent 120 degrees geometry to one Li and one V atom. In the twenty-second F site, F is bonded in a bent 120 degrees geometry to one Li and one V atom. In the twenty-third F site, F is bonded in a distorted trigonal non-coplanar geometry to two Li and one V atom. In the twenty-fourth F site, F is bonded in a bent 120 degrees geometry to one Li and one V atom.