DOI: 10.17188/1291713
title: Materials Data on Li3CuF6 by Materials Project

description: Li3CuF6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a square co-planar geometry to four F1- atoms. There is three shorter (1.98 Å) and one longer (1.99 Å) Li–F bond length. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six CuF6 octahedra and faces with two LiF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 38–39°. There are two shorter (2.01 Å) and four longer (2.02 Å) Li–F bond lengths. In the third Li1+ site, Li1+ is bonded to twelve F1- atoms to form LiF12 cuboctahedra that share faces with four LiF6 octahedra and faces with four CuF6 octahedra. There are three shorter (2.62 Å) and nine longer (2.63 Å) Li–F bond lengths. In the fourth Li1+ site, Li1+ is bonded in a square co-planar geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.97–1.99 Å. In the fifth Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six CuF6 octahedra and faces with two LiF12 cuboctahedra. The corner-sharing octahedral tilt angles are 39°. There are two shorter (2.01 Å) and four longer (2.02 Å) Li–F bond lengths. In the sixth Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six CuF6 octahedra and faces with two LiF12 cuboctahedra. The corner-sharing octahedral tilt angles are 39°. There are one shorter (2.01 Å) and five longer (2.02 Å) Li–F bond lengths. In the seventh Li1+ site, Li1+ is bonded in a square co-planar geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.97–1.99 Å. In the eighth Li1+ site, Li1+ is bonded in a square co-planar geometry to four F1- atoms. There is one shorter (1.97 Å) and three longer (1.98 Å) Li–F bond length. In the ninth Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six CuF6 octahedra and faces with two LiF12 cuboctahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Li–F bond distances ranging from 2.01–2.03 Å. In the tenth Li1+ site, Li1+ is bonded to twelve F1- atoms to form LiF12 cuboctahedra that share faces with four LiF6 octahedra and faces with four CuF6 octahedra. There are four shorter (2.62 Å) and eight longer (2.63 Å) Li–F bond lengths. In the eleventh Li1+ site, Li1+ is bonded in a square co-planar geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.97–1.99 Å. In the twelfth Li1+ site, Li1+ is bonded in a square co-planar geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.97–1.99 Å. There are four inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with six LiF6 octahedra and faces with two LiF12 cuboctahedra. The corner-sharing octahedral tilt angles are 39°. All Cu–F bond lengths are 1.92 Å. In the second Cu3+ site, Cu3+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with six LiF6 octahedra and faces with two LiF12 cuboctahedra. The corner-sharing octahedral tilt angles are 39°. All Cu–F bond lengths are 1.92 Å. In the third Cu3+ site, Cu3+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with six LiF6 octahedra and faces with two LiF12 cuboctahedra. The corner-sharing octahedral tilt angles are 39°. All Cu–F bond lengths are 1.92 Å. In the fourth Cu3+ site, Cu3+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with six LiF6 octahedra and faces with two LiF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 38–39°. All Cu–F bond lengths are 1.92 Å. There are twenty-four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Li1+ and one Cu3+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Li1+ and one Cu3+ atom. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Li1+ and one Cu3+ atom. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Li1+ and one Cu3+ atom. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three Li1+ and one Cu3+ atom. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to three Li1+ and one Cu3+ atom. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to three Li1+ and one Cu3+ atom. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to three Li1+ and one Cu3+ atom. In the ninth F1- site, F1- is bonded in a 3-coordinate geometry to three Li1+ and one Cu3+ atom. In the tenth F1- site, F1- is bonded in a 3-coordinate geometry to three Li1+ and one Cu3+ atom. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to three Li1+ and one Cu3+ atom. In the twelfth F1- site, F1- is bonded in a 3-coordinate geometry to three Li1+ and one Cu3+ atom. In the thirteenth F1- site, F1- is bonded in a 3-coordinate geometry to three Li1+ and one Cu3+ atom. In the fourteenth F1- site, F1- is bonded in a 3-coordinate geometry to three Li1+ and one Cu3+ atom. In the fifteenth F1- site, F1- is bonded in a 3-coordinate geometry to three Li1+ and one Cu3+ atom. In the sixteenth F1- site, F1- is bonded in a 3-coordinate geometry to three Li1+ and one Cu3+ atom. In the seventeenth F1- site, F1- is bonded in a 3-coordinate geometry to three Li1+ and one Cu3+ atom. In the eighteenth F1- site, F1- is bonded in a 3-coordinate geometry to three Li1+ and one Cu3+ atom. In the nineteenth F1- site, F1- is bonded in a 3-coordinate geometry to three Li1+ and one Cu3+ atom. In the twentieth F1- site, F1- is bonded in a 3-coordinate geometry to three Li1+ and one Cu3+ atom. In the twenty-first F1- site, F1- is bonded in a 3-coordinate geometry to three Li1+ and one Cu3+ atom. In the twenty-second F1- site, F1- is bonded in a 3-coordinate geometry to three Li1+ and one Cu3+ atom. In the twenty-third F1- site, F1- is bonded in a 3-coordinate geometry to three Li1+ and one Cu3+ atom. In the twenty-fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Li1+ and one Cu3+ atom.