Materials Data on Li3AgF4 by Materials Project

Abstract

Li3AgF4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form a mixture of edge and corner-sharing LiF4 trigonal pyramids. There are a spread of Li–F bond distances ranging from 1.86–2.04 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form a mixture of edge and corner-sharing LiF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.83–1.88 Å. In the third Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.92–2.05 Å. In the fourth Li1+ site, Li1+ is bonded to four F1- atoms to form a mixture of edge and corner-sharing LiF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.80–1.92 Å. In the fifth Li1+ site, Li1+ is bonded to four F1- atoms to form a mixture of edge and corner-sharing LiF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.84–1.89 Å. In the sixth Li1+ site, Li1+ is bonded to four F1- atoms to form a mixture of distorted edge and corner-sharing LiF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.86–2.05 Å. In the seventh Li1+ site, Li1+ is bonded to four F1- atoms to form a mixture of edge and corner-sharing LiF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.85–1.91 Å. In the eighth Li1+ site, Li1+ is bonded to four F1- atoms to form a mixture of edge and corner-sharing LiF4 trigonal pyramids. There are a spread of Li–F bond distances ranging from 1.87–2.04 Å. In the ninth Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three F1- atoms. There are a spread of Li–F bond distances ranging from 1.88–1.90 Å. In the tenth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.86–2.14 Å. In the eleventh Li1+ site, Li1+ is bonded to four F1- atoms to form distorted corner-sharing LiF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.86–1.98 Å. In the twelfth Li1+ site, Li1+ is bonded to four F1- atoms to form a mixture of edge and corner-sharing LiF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.83–1.92 Å. In the thirteenth Li1+ site, Li1+ is bonded to four F1- atoms to form corner-sharing LiF4 trigonal pyramids. There are a spread of Li–F bond distances ranging from 1.89–2.26 Å. In the fourteenth Li1+ site, Li1+ is bonded to four F1- atoms to form a mixture of edge and corner-sharing LiF4 trigonal pyramids. There are a spread of Li–F bond distances ranging from 1.86–2.03 Å. In the fifteenth Li1+ site, Li1+ is bonded to four F1- atoms to form a mixture of distorted edge and corner-sharing LiF4 trigonal pyramids. There are a spread of Li–F bond distances ranging from 1.87–2.00 Å. In the sixteenth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.94–2.05 Å. In the seventeenth Li1+ site, Li1+ is bonded to four F1- atoms to form a mixture of edge and corner-sharing LiF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.85–1.90 Å. In the eighteenth Li1+ site, Li1+ is bonded to four F1- atoms to form a mixture of edge and corner-sharing LiF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.84–1.90 Å. In the nineteenth Li1+ site, Li1+ is bonded to four F1- atoms to form a mixture of edge and corner-sharing LiF4 trigonal pyramids. There are a spread of Li–F bond distances ranging from 1.87–2.03 Å. In the twentieth Li1+ site, Li1+ is bonded to four F1- atoms to form a mixture of edge and corner-sharing LiF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.84–1.89 Å. In the twenty-first Li1+ site, Li1+ is bonded to four F1- atoms to form distorted corner-sharing LiF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.84–1.97 Å. In the twenty-second Li1+ site, Li1+ is bonded to four F1- atoms to form distorted corner-sharing LiF4 trigonal pyramids. There are a spread of Li–F bond distances ranging from 1.87–2.32 Å. In the twenty-third Li1+ site, Li1+ is bonded to four F1- atoms to form a mixture of edge and corner-sharing LiF4 trigonal pyramids. There are a spread of Li–F bond distances ranging from 1.85–2.11 Å. In the twenty-fourth Li1+ site, Li1+ is bonded to four F1- atoms to form a mixture of distorted edge and corner-sharing LiF4 trigonal pyramids. There are a spread of Li–F bond distances ranging from 1.91–2.03 Å. There are eight inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Ag–F bond distances ranging from 2.30–2.97 Å. In the second Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to six F1- atoms. There are a spread of Ag–F bond distances ranging from 2.24–3.10 Å. In the third Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Ag–F bond distances ranging from 2.30–2.89 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Ag–F bond distances ranging from 2.34–2.74 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Ag–F bond distances ranging from 2.30–2.86 Å. In the sixth Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Ag–F bond distances ranging from 2.36–2.72 Å. In the seventh Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Ag–F bond distances ranging from 2.26–2.85 Å. In the eighth Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Ag–F bond distances ranging from 2.30–2.87 Å. There are thirty-two inequivalent F1- sites. In the first F1- site, F1- is bonded to three Li1+ and one Ag1+ atom to form distorted FLi3Ag tetrahedra that share corners with two FLi3Ag tetrahedra and a cornercorner with one FLi2Ag2 trigonal pyramid. In the second F1- site, F1- is bonded in a 5-coordinate geometry to four Li1+ and one Ag1+ atom. In the third F1- site, F1- is bonded to three Li1+ and one Ag1+ atom to form distorted corner-sharing FLi3Ag trigonal pyramids. In the fourth F1- site, F1- is bonded to three Li1+ and one Ag1+ atom to form distorted corner-sharing FLi3Ag trigonal pyramids. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three Li1+ and two Ag1+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to three Li1+ and one Ag1+ atom. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Ag1+ atom. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to three Li1+ and one Ag1+ atom. In the ninth F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and two Ag1+ atoms. In the tenth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and two Ag1+ atoms. In the eleventh F1- site, F1- is bonded to three Li1+ and one Ag1+ atom to form distorted corner-sharing FLi3Ag tetrahedra. In the twelfth F1- site, F1- is bonded in a 5-coordinate geometry to three Li1+ and two Ag1+ atoms. In the thirteenth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Ag1+ atoms. In the fourteenth F1- site, F1- is bonded in a 3-coordinate geometry to three Li1+ and two Ag1+ atoms. In the fifteenth F1- site, F1- is bonded to three Li1+ and one Ag1+ atom to form distorted corner-sharing FLi3Ag tetrahedra. In the sixteenth F1- site, F1- is bonded in a 5-coordinate geometry to three Li1+ and two Ag1+ atoms. In the seventeenth F1- site, F1- is bonded in a 5-coordinate geometry to three Li1+ and two Ag1+ atoms. In the eighteenth F1- site, F1- is bonded in a 3-coordinate geometry to three Li1+ and one Ag1+ atom. In the nineteenth F1- site, F1- is bonded in a 4-coordinate geometry to four Li1+ and one Ag1+ atom. In the twentieth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Ag1+ atom. In the twenty-first F1- site, F1- is bonded in a 3-coordinate geometry to three Li1+ and one Ag1+ atom. In the twenty-second F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and two Ag1+ atoms. In the twenty-third F1- site, F1- is bonded to three Li1+ and one Ag1+ atom to form distorted FLi3Ag tetrahedra that share a cornercorner with one FLi3Ag tetrahedra and a cornercorner with one FLi2Ag2 trigonal pyramid. In the twenty-fourth F1- site, F1- is bonded to three Li1+ and one Ag1+ atom to form distorted corner-sharing FLi3Ag tetrahedra. In the twenty-fifth F1- site, F1- is bonded in a 5-coordinate geometry to three Li1+ and two Ag1+ atoms. In the twenty-sixth F1- site, F1- is bonded in a 5-coordinate geometry to three Li1+ and two Ag1+ atoms. In the twenty-seventh F1- site, F1- is bonded in a 3-coordinate geometry to three Li1+ and one Ag1+ atom. In the twenty-eighth F1- site, F1- is bonded in a 5-coordinate geometry to three Li1+ and two Ag1+ atoms. In the twenty-ninth F1- site, F1- is bonded to two Li1+ and two Ag1+ atoms to form distorted corner-sharing FLi2Ag2 trigonal pyramids. In the thirtieth F1- site, F1- is bonded in a 5-coordinate geometry to three Li1+ and two Ag1+ atoms. In the thirty-first F1- site, F1- is bonded in a 5-coordinate geometry to three Li1+ and two Ag1+ atoms. In the thirty-second F1- site, F1- is bonded in a 5-coordinate geometry to three Li1+ and two Ag1+ atoms.