DOI: 10.17188/1263343
title: Materials Data on Li28Mg22N25 by Materials Project

description: Li28Mg22N25 is Fluorite-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are twenty-one inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four N+2.88- atoms to form LiN4 tetrahedra that share corners with three equivalent MgN4 tetrahedra, corners with thirteen LiN4 tetrahedra, and edges with six MgN4 tetrahedra. There are one shorter (2.14 Å) and three longer (2.17 Å) Li–N bond lengths. In the second Li1+ site, Li1+ is bonded to four N+2.88- atoms to form LiN4 tetrahedra that share corners with four MgN4 tetrahedra, corners with twelve LiN4 tetrahedra, and edges with six MgN4 tetrahedra. There are three shorter (2.16 Å) and one longer (2.17 Å) Li–N bond lengths. In the third Li1+ site, Li1+ is bonded to four N+2.88- atoms to form LiN4 tetrahedra that share corners with four MgN4 tetrahedra, corners with twelve LiN4 tetrahedra, and edges with six MgN4 tetrahedra. There are three shorter (2.16 Å) and one longer (2.18 Å) Li–N bond lengths. In the fourth Li1+ site, Li1+ is bonded to four N+2.88- atoms to form LiN4 tetrahedra that share corners with four MgN4 tetrahedra, corners with twelve LiN4 tetrahedra, and edges with six equivalent MgN4 tetrahedra. There are three shorter (2.16 Å) and one longer (2.18 Å) Li–N bond lengths. In the fifth Li1+ site, Li1+ is bonded to four N+2.88- atoms to form LiN4 tetrahedra that share corners with four MgN4 tetrahedra, corners with twelve LiN4 tetrahedra, and edges with six MgN4 tetrahedra. There are three shorter (2.16 Å) and one longer (2.17 Å) Li–N bond lengths. In the sixth Li1+ site, Li1+ is bonded to four N+2.88- atoms to form LiN4 tetrahedra that share corners with four MgN4 tetrahedra, corners with twelve LiN4 tetrahedra, and edges with six MgN4 tetrahedra. There are three shorter (2.16 Å) and one longer (2.17 Å) Li–N bond lengths. In the seventh Li1+ site, Li1+ is bonded to four N+2.88- atoms to form LiN4 tetrahedra that share corners with four MgN4 tetrahedra, corners with twelve LiN4 tetrahedra, and edges with six MgN4 tetrahedra. There are three shorter (2.16 Å) and one longer (2.17 Å) Li–N bond lengths. In the eighth Li1+ site, Li1+ is bonded to four N+2.88- atoms to form LiN4 tetrahedra that share corners with four MgN4 tetrahedra, corners with twelve LiN4 tetrahedra, and edges with six MgN4 tetrahedra. There are three shorter (2.15 Å) and one longer (2.19 Å) Li–N bond lengths. In the ninth Li1+ site, Li1+ is bonded to four N+2.88- atoms to form LiN4 tetrahedra that share corners with six MgN4 tetrahedra, corners with ten LiN4 tetrahedra, and edges with six LiN4 tetrahedra. There are one shorter (2.17 Å) and three longer (2.18 Å) Li–N bond lengths. In the tenth Li1+ site, Li1+ is bonded to four N+2.88- atoms to form distorted LiN4 tetrahedra that share a cornercorner with one MgN4 tetrahedra, corners with fifteen LiN4 tetrahedra, edges with three equivalent LiN4 tetrahedra, and edges with three equivalent MgN4 tetrahedra. There are three shorter (2.10 Å) and one longer (2.38 Å) Li–N bond lengths. In the eleventh Li1+ site, Li1+ is bonded to four N+2.88- atoms to form distorted LiN4 tetrahedra that share corners with four MgN4 tetrahedra, corners with twelve LiN4 tetrahedra, edges with three equivalent LiN4 tetrahedra, and edges with three equivalent MgN4 tetrahedra. There are one shorter (2.03 Å) and three longer (2.24 Å) Li–N bond lengths. In the twelfth Li1+ site, Li1+ is bonded to four N+2.88- atoms to form LiN4 tetrahedra that share corners with three equivalent MgN4 tetrahedra, corners with thirteen LiN4 tetrahedra, and edges with six MgN4 tetrahedra. There are one shorter (2.13 Å) and three longer (2.17 Å) Li–N bond lengths. In the thirteenth Li1+ site, Li1+ is bonded to four N+2.88- atoms to form LiN4 tetrahedra that share corners with four MgN4 tetrahedra, corners with twelve LiN4 tetrahedra, and edges with six MgN4 tetrahedra. There are three shorter (2.15 Å) and one longer (2.18 Å) Li–N bond lengths. In the fourteenth Li1+ site, Li1+ is bonded to four N+2.88- atoms to form LiN4 tetrahedra that share corners with six MgN4 tetrahedra, corners with ten LiN4 tetrahedra, and edges with six LiN4 tetrahedra. There are one shorter (2.16 Å) and three longer (2.19 Å) Li–N bond lengths. In the fifteenth Li1+ site, Li1+ is bonded to four N+2.88- atoms to form distorted LiN4 tetrahedra that share a cornercorner with one MgN4 tetrahedra, corners with fifteen LiN4 tetrahedra, edges with three equivalent LiN4 tetrahedra, and edges with three equivalent MgN4 tetrahedra. There are three shorter (2.10 Å) and one longer (2.37 Å) Li–N bond lengths. In the sixteenth Li1+ site, Li1+ is bonded to four N+2.88- atoms to form LiN4 tetrahedra that share corners with four MgN4 tetrahedra, corners with twelve LiN4 tetrahedra, edges with three equivalent LiN4 tetrahedra, and edges with three equivalent MgN4 tetrahedra. There are one shorter (2.04 Å) and three longer (2.23 Å) Li–N bond lengths. In the seventeenth Li1+ site, Li1+ is bonded to four N+2.88- atoms to form LiN4 tetrahedra that share corners with three equivalent MgN4 tetrahedra, corners with thirteen LiN4 tetrahedra, and edges with six MgN4 tetrahedra. There are one shorter (2.14 Å) and three longer (2.17 Å) Li–N bond lengths. In the eighteenth Li1+ site, Li1+ is bonded to four N+2.88- atoms to form LiN4 tetrahedra that share corners with four MgN4 tetrahedra, corners with twelve LiN4 tetrahedra, and edges with six MgN4 tetrahedra. There are three shorter (2.16 Å) and one longer (2.18 Å) Li–N bond lengths. In the nineteenth Li1+ site, Li1+ is bonded to four N+2.88- atoms to form LiN4 tetrahedra that share corners with six MgN4 tetrahedra, corners with ten LiN4 tetrahedra, and edges with six LiN4 tetrahedra. There are one shorter (2.15 Å) and three longer (2.19 Å) Li–N bond lengths. In the twentieth Li1+ site, Li1+ is bonded to four N+2.88- atoms to form distorted LiN4 tetrahedra that share a cornercorner with one MgN4 tetrahedra, corners with fifteen LiN4 tetrahedra, edges with three equivalent LiN4 tetrahedra, and edges with three equivalent MgN4 tetrahedra. There are three shorter (2.10 Å) and one longer (2.36 Å) Li–N bond lengths. In the twenty-first Li1+ site, Li1+ is bonded to four N+2.88- atoms to form LiN4 tetrahedra that share corners with four MgN4 tetrahedra, corners with twelve LiN4 tetrahedra, edges with three equivalent LiN4 tetrahedra, and edges with three equivalent MgN4 tetrahedra. There are one shorter (2.04 Å) and three longer (2.23 Å) Li–N bond lengths. There are sixteen inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four N+2.88- atoms to form MgN4 tetrahedra that share corners with seven LiN4 tetrahedra, corners with nine MgN4 tetrahedra, and edges with six LiN4 tetrahedra. There are three shorter (2.15 Å) and one longer (2.21 Å) Mg–N bond lengths. In the second Mg2+ site, Mg2+ is bonded to four N+2.88- atoms to form MgN4 tetrahedra that share corners with four LiN4 tetrahedra, corners with twelve MgN4 tetrahedra, and edges with six LiN4 tetrahedra. There are three shorter (2.16 Å) and one longer (2.18 Å) Mg–N bond lengths. In the third Mg2+ site, Mg2+ is bonded to four N+2.88- atoms to form MgN4 tetrahedra that share corners with four LiN4 tetrahedra, corners with twelve MgN4 tetrahedra, and edges with six LiN4 tetrahedra. There are three shorter (2.16 Å) and one longer (2.17 Å) Mg–N bond lengths. In the fourth Mg2+ site, Mg2+ is bonded to four N+2.88- atoms to form MgN4 tetrahedra that share corners with four LiN4 tetrahedra, corners with twelve MgN4 tetrahedra, and edges with six LiN4 tetrahedra. There are three shorter (2.16 Å) and one longer (2.17 Å) Mg–N bond lengths. In the fifth Mg2+ site, Mg2+ is bonded to four N+2.88- atoms to form MgN4 tetrahedra that share corners with four equivalent LiN4 tetrahedra, corners with twelve MgN4 tetrahedra, and edges with six equivalent LiN4 tetrahedra. There are three shorter (2.16 Å) and one longer (2.17 Å) Mg–N bond lengths. In the sixth Mg2+ site, Mg2+ is bonded to four N+2.88- atoms to form MgN4 tetrahedra that share corners with four LiN4 tetrahedra, corners with twelve MgN4 tetrahedra, and edges with six equivalent LiN4 tetrahedra. There are three shorter (2.16 Å) and one longer (2.17 Å) Mg–N bond lengths. In the seventh Mg2+ site, Mg2+ is bonded to four N+2.88- atoms to form MgN4 tetrahedra that share corners with four LiN4 tetrahedra, corners with twelve MgN4 tetrahedra, and edges with six LiN4 tetrahedra. There are three shorter (2.16 Å) and one longer (2.17 Å) Mg–N bond lengths. In the eighth Mg2+ site, Mg2+ is bonded to four N+2.88- atoms to form MgN4 tetrahedra that share corners with four LiN4 tetrahedra, corners with twelve MgN4 tetrahedra, and edges with six LiN4 tetrahedra. There are three shorter (2.16 Å) and one longer (2.17 Å) Mg–N bond lengths. In the ninth Mg2+ site, Mg2+ is bonded to four N+2.88- atoms to form MgN4 tetrahedra that share corners with four LiN4 tetrahedra, corners with twelve MgN4 tetrahedra, and edges with six LiN4 tetrahedra. There are one shorter (2.16 Å) and three longer (2.17 Å) Mg–N bond lengths. In the tenth Mg2+ site, Mg2+ is bonded to four N+2.88- atoms to form MgN4 tetrahedra that share corners with seven LiN4 tetrahedra, corners with nine MgN4 tetrahedra, and edges with six LiN4 tetrahedra. There are one shorter (2.12 Å) and three longer (2.18 Å) Mg–N bond lengths. In the eleventh Mg2+ site, Mg2+ is bonded to four N+2.88- atoms to form MgN4 tetrahedra that share corners with seven LiN4 tetrahedra, corners with nine MgN4 tetrahedra, and edges with six LiN4 tetrahedra. There are three shorter (2.14 Å) and one longer (2.22 Å) Mg–N bond lengths. In the twelfth Mg2+ site, Mg2+ is bonded to four N+2.88- atoms to form MgN4 tetrahedra that share corners with four LiN4 tetrahedra, corners with twelve MgN4 tetrahedra, and edges with six LiN4 tetrahedra. All Mg–N bond lengths are 2.16 Å. In the thirteenth Mg2+ site, Mg2+ is bonded to four N+2.88- atoms to form MgN4 tetrahedra that share corners with seven LiN4 tetrahedra, corners with nine MgN4 tetrahedra, and edges with six LiN4 tetrahedra. There are one shorter (2.12 Å) and three longer (2.18 Å) Mg–N bond lengths. In the fourteenth Mg2+ site, Mg2+ is bonded to four N+2.88- atoms to form MgN4 tetrahedra that share corners with seven LiN4 tetrahedra, corners with nine MgN4 tetrahedra, and edges with six LiN4 tetrahedra. There are three shorter (2.14 Å) and one longer (2.21 Å) Mg–N bond lengths. In the fifteenth Mg2+ site, Mg2+ is bonded to four N+2.88- atoms to form MgN4 tetrahedra that share corners with four LiN4 tetrahedra, corners with twelve MgN4 tetrahedra, and edges with six LiN4 tetrahedra. There are three shorter (2.16 Å) and one longer (2.17 Å) Mg–N bond lengths. In the sixteenth Mg2+ site, Mg2+ is bonded to four N+2.88- atoms to form MgN4 tetrahedra that share corners with seven LiN4 tetrahedra, corners with nine MgN4 tetrahedra, and edges with six LiN4 tetrahedra. There are one shorter (2.12 Å) and three longer (2.17 Å) Mg–N bond lengths. There are nineteen inequivalent N+2.88- sites. In the first N+2.88- site, N+2.88- is bonded in a body-centered cubic geometry to five Li1+ and three equivalent Mg2+ atoms. In the second N+2.88- site, N+2.88- is bonded in a body-centered cubic geometry to four Li1+ and four Mg2+ atoms. In the third N+2.88- site, N+2.88- is bonded in a body-centered cubic geometry to four Li1+ and four Mg2+ atoms. In the fourth N+2.88- site, N+2.88- is bonded in a body-centered cubic geometry to four Li1+ and four Mg2+ atoms. In the fifth N+2.88- site, N+2.88- is bonded in a body-centered cubic geometry to four equivalent Li1+ and four equivalent Mg2+ atoms. In the sixth N+2.88- site, N+2.88- is bonded in a body-centered cubic geometry to four equivalent Li1+ and four equivalent Mg2+ atoms. There are three shorter (2.16 Å) and one longer (2.18 Å) N–Li bond lengths. There are three shorter (2.16 Å) and one l