DOE OSTI2020
Li5SiN3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighty inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 1.95–2.23 Å. In the second Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two LiN4 tetrahedra, corners with four SiN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, and an edgeedge with one SiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.04–2.36 Å. In the third Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 trigonal pyramids that share corners with two SiN4 tetrahedra, corners with seven LiN4 tetrahedra, an edgeedge with one LiN4 tetrahedra, and edges with two SiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.00–2.12 Å. In the fourth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 2.06–2.20 Å. In the fifth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 trigonal pyramids that share corners with two SiN4 tetrahedra, corners with seven LiN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, edges with two SiN4 tetrahedra, and an edgeedge with one LiN4 trigonal pyramid. There are a spread of Li–N bond distances ranging from 2.04–2.10 Å. In the sixth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 trigonal pyramids that share corners with three SiN4 tetrahedra, corners with five LiN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, an edgeedge with one LiN4 tetrahedra, edges with two SiN4 tetrahedra, and an edgeedge with one LiN4 trigonal pyramid. There are a spread of Li–N bond distances ranging from 2.06–2.21 Å. In the seventh Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 2.03–2.45 Å. In the eighth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two LiN4 tetrahedra, corners with three SiN4 tetrahedra, corners with three LiN4 trigonal pyramids, an edgeedge with one SiN4 tetrahedra, and edges with two LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.05–2.17 Å. In the ninth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three N3- atoms. There are a spread of Li–N bond distances ranging from 1.92–2.15 Å. In the tenth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three N3- atoms. There are a spread of Li–N bond distances ranging from 1.98–2.08 Å. In the eleventh Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three N3- atoms. There are a spread of Li–N bond distances ranging from 1.99–2.04 Å. In the twelfth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 trigonal pyramids that share corners with three SiN4 tetrahedra, corners with six LiN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, an edgeedge with one LiN4 tetrahedra, edges with two SiN4 tetrahedra, and an edgeedge with one LiN4 trigonal pyramid. There are a spread of Li–N bond distances ranging from 2.08–2.19 Å. In the thirteenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 2.02–2.21 Å. In the fourteenth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two LiN4 tetrahedra, corners with four SiN4 tetrahedra, corners with three LiN4 trigonal pyramids, an edgeedge with one SiN4 tetrahedra, edges with two LiN4 tetrahedra, and an edgeedge with one LiN4 trigonal pyramid. There are a spread of Li–N bond distances ranging from 1.99–2.23 Å. In the fifteenth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three N3- atoms. There are a spread of Li–N bond distances ranging from 1.99–2.14 Å. In the sixteenth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three N3- atoms. There are a spread of Li–N bond distances ranging from 2.02–2.10 Å. In the seventeenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to three N3- atoms. There are two shorter (2.01 Å) and one longer (2.20 Å) Li–N bond lengths. In the eighteenth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with three SiN4 tetrahedra, corners with five LiN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, an edgeedge with one SiN4 tetrahedra, edges with two LiN4 tetrahedra, and an edgeedge with one LiN4 trigonal pyramid. There are a spread of Li–N bond distances ranging from 2.03–2.30 Å. In the nineteenth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 trigonal pyramids that share corners with two SiN4 tetrahedra, corners with six LiN4 tetrahedra, an edgeedge with one LiN4 tetrahedra, edges with two SiN4 tetrahedra, and an edgeedge with one LiN4 trigonal pyramid. There are a spread of Li–N bond distances ranging from 1.99–2.11 Å. In the twentieth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three N3- atoms. There are a spread of Li–N bond distances ranging from 1.92–2.10 Å. In the twenty-first Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two SiN4 tetrahedra, corners with four LiN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, an edgeedge with one SiN4 tetrahedra, and edges with two LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.02–2.15 Å. In the twenty-second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 1.98–2.29 Å. In the twenty-third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 1.99–2.30 Å. In the twenty-fourth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share a cornercorner with one LiN4 tetrahedra, corners with four SiN4 tetrahedra, corners with three LiN4 trigonal pyramids, and edges with three LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 1.98–2.23 Å. In the twenty-fifth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with three SiN4 tetrahedra, corners with five LiN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, and edges with two LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 1.99–2.26 Å. In the twenty-sixth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three N3- atoms. There are a spread of Li–N bond distances ranging from 1.89–2.04 Å. In the twenty-seventh Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with three LiN4 tetrahedra, corners with three SiN4 tetrahedra, corners with three LiN4 trigonal pyramids, an edgeedge with one SiN4 tetrahedra, and edges with three LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.03–2.18 Å. In the twenty-eighth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 1.95–2.28 Å. In the twenty-ninth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with three LiN4 tetrahedra, corners with three SiN4 tetrahedra, corners with three LiN4 trigonal pyramids, an edgeedge with one LiN4 tetrahedra, and an edgeedge with one SiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.03–2.18 Å. In the thirtieth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 1.94–2.33 Å. In the thirty-first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 2.02–2.27 Å. In the thirty-second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 2.08–2.31 Å. In the thirty-third Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 2.01–2.24 Å. In the thirty-fourth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two LiN4 tetrahedra, corners with four SiN4 tetrahedra, corners with three LiN4 trigonal pyramids, and edges with three LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.00–2.19 Å. In the thirty-fifth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two LiN4 tetrahedra, corners with three SiN4 tetrahedra, corners with two LiN4 trigonal pyramids, an edgeedge with one SiN4 tetrahedra, edges with three LiN4 tetrahedra, and an edgeedge with one LiN4 trigonal pyramid. There are a spread of Li–N bond distances ranging from 2.05–2.23 Å. In the thirty-sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 2.01–2.28 Å. In the thirty-seventh Li1+ site, Li1+ is bonded in a distorted bent 120 degrees geometry to three N3- atoms. There are a spread of Li–N bond distances ranging from 1.94–2.42 Å. In the thirty-eighth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 1.95–2.52 Å. In the thirty-ninth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three N3- atoms. There are a spread of Li–N bond distances ranging from 1.89–2.02 Å. In the fortieth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three N3- atoms. There are a spread of Li–N bond distances ranging from 2.02–2.06 Å. In the forty-first Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two LiN4 tetrahedra, corners with four SiN4 tetrahedra, corners with three LiN4 trigonal pyramids, an edgeedge with one LiN4 tetrahedra, and edges with two SiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.04–2.14 Å. In the forty-second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 2.08–2.30 Å. In the forty-third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 2.02–2.48 Å. In the forty-fourth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with three SiN4 tetrahedra, corners with five LiN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, an edgeedge with one LiN4 tetrahedra, and an edgeedge with one SiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.00–2.23 Å. In the forty-fifth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three N3- atoms. There are a spread of Li–N bond distances ranging from 2.00–2.14 Å. In the forty-sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 1.99–2.29 Å. In the forty-seventh Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share a cornercorner with one LiN4 tetrahedra, corners with four SiN4 tetrahedra, corners with two LiN4 trigonal pyramids, an edgeedge with one SiN4 tetrahedra, edges with three LiN4 tetrahedra, and an edgeedge with one LiN4 trigonal pyramid. There are a spread of Li–N bond distances ranging from 2.03–2.20 Å. In the forty-eighth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 2.00–2.39 Å. In the forty-ninth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 trigonal pyramids that shar