DOE OSTI2020
NaLi4(NH2)5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to four N3- and four H1+ atoms. There are a spread of Na–N bond distances ranging from 2.51–2.53 Å. All Na–H bond lengths are 2.49 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to four N3- and four H1+ atoms. There are three shorter (2.52 Å) and one longer (2.53 Å) Na–N bond lengths. There are three shorter (2.49 Å) and one longer (2.50 Å) Na–H bond lengths. In the third Na1+ site, Na1+ is bonded in a 8-coordinate geometry to four N3- and four H1+ atoms. There are three shorter (2.52 Å) and one longer (2.54 Å) Na–N bond lengths. There are two shorter (2.49 Å) and two longer (2.50 Å) Na–H bond lengths. In the fourth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to four N3- and four H1+ atoms. There are a spread of Na–N bond distances ranging from 2.51–2.53 Å. There are two shorter (2.49 Å) and two longer (2.50 Å) Na–H bond lengths. There are sixteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 2-coordinate geometry to four N3- and two H1+ atoms. There are a spread of Li–N bond distances ranging from 2.08–2.25 Å. There are one shorter (2.24 Å) and one longer (2.25 Å) Li–H bond lengths. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to two N3- atoms. Both Li–N bond lengths are 2.03 Å. In the third Li1+ site, Li1+ is bonded in a 2-coordinate geometry to four N3- and two H1+ atoms. There are a spread of Li–N bond distances ranging from 2.08–2.39 Å. There are one shorter (2.24 Å) and one longer (2.29 Å) Li–H bond lengths. In the fourth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to four N3- and two H1+ atoms. There are a spread of Li–N bond distances ranging from 2.08–2.26 Å. There are one shorter (2.24 Å) and one longer (2.25 Å) Li–H bond lengths. In the fifth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to four N3- and two H1+ atoms. There are a spread of Li–N bond distances ranging from 2.08–2.26 Å. Both Li–H bond lengths are 2.24 Å. In the sixth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to four N3- and two H1+ atoms. There are a spread of Li–N bond distances ranging from 2.08–2.26 Å. Both Li–H bond lengths are 2.24 Å. In the seventh Li1+ site, Li1+ is bonded in a 2-coordinate geometry to two N3- atoms. There are one shorter (2.03 Å) and one longer (2.04 Å) Li–N bond lengths. In the eighth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to four N3- and two H1+ atoms. There are a spread of Li–N bond distances ranging from 2.07–2.40 Å. There are one shorter (2.24 Å) and one longer (2.28 Å) Li–H bond lengths. In the ninth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to four N3- and two H1+ atoms. There are a spread of Li–N bond distances ranging from 2.09–2.26 Å. Both Li–H bond lengths are 2.24 Å. In the tenth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to four N3- and two H1+ atoms. There are a spread of Li–N bond distances ranging from 2.08–2.39 Å. There are one shorter (2.24 Å) and one longer (2.29 Å) Li–H bond lengths. In the eleventh Li1+ site, Li1+ is bonded to four N3- atoms to form corner-sharing LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.06–2.09 Å. In the twelfth Li1+ site, Li1+ is bonded to four N3- atoms to form corner-sharing LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.06–2.10 Å. In the thirteenth Li1+ site, Li1+ is bonded to four N3- atoms to form corner-sharing LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.06–2.11 Å. In the fourteenth Li1+ site, Li1+ is bonded in a tetrahedral geometry to four N3- atoms. There are one shorter (2.05 Å) and three longer (2.06 Å) Li–N bond lengths. In the fifteenth Li1+ site, Li1+ is bonded in a tetrahedral geometry to four N3- atoms. There are one shorter (2.05 Å) and three longer (2.06 Å) Li–N bond lengths. In the sixteenth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted corner-sharing LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.36–2.40 Å. There are twenty inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted water-like geometry to one Na1+, three Li1+, and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded in a distorted water-like geometry to one Na1+, two Li1+, and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the third N3- site, N3- is bonded in a distorted water-like geometry to four Li1+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the fourth N3- site, N3- is bonded in a distorted water-like geometry to one Na1+, three Li1+, and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the fifth N3- site, N3- is bonded in a distorted water-like geometry to one Na1+, three Li1+, and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the sixth N3- site, N3- is bonded in a distorted water-like geometry to one Na1+, three Li1+, and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the seventh N3- site, N3- is bonded in a distorted water-like geometry to four Li1+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the eighth N3- site, N3- is bonded in a distorted water-like geometry to one Na1+, three Li1+, and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the ninth N3- site, N3- is bonded in a distorted water-like geometry to one Na1+, two Li1+, and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the tenth N3- site, N3- is bonded in a distorted water-like geometry to one Na1+, three Li1+, and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the eleventh N3- site, N3- is bonded in a distorted water-like geometry to one Na1+, three Li1+, and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the twelfth N3- site, N3- is bonded in a distorted water-like geometry to one Na1+, three Li1+, and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the thirteenth N3- site, N3- is bonded in a distorted water-like geometry to one Na1+, three Li1+, and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the fourteenth N3- site, N3- is bonded in a distorted water-like geometry to one Na1+, three Li1+, and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the fifteenth N3- site, N3- is bonded in a distorted water-like geometry to three Li1+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the sixteenth N3- site, N3- is bonded in a distorted water-like geometry to one Na1+, two Li1+, and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the seventeenth N3- site, N3- is bonded in a distorted water-like geometry to four Li1+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the eighteenth N3- site, N3- is bonded in a distorted water-like geometry to one Na1+, three Li1+, and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the nineteenth N3- site, N3- is bonded in a distorted water-like geometry to one Na1+, three Li1+, and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the twentieth N3- site, N3- is bonded in a distorted water-like geometry to one Na1+, three Li1+, and two H1+ atoms. Both N–H bond lengths are 1.03 Å. There are forty inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Li1+ and one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one Li1+ and one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one Li1+ and one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one Li1+ and one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one Li1+ and one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one Li1+ and one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one Li1+ and one N3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one Li1+ and one N3- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one Li1+ and one N3- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one Li1+ and one N3- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one Li1+ and one N3- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one Li1+ and one N3- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one Li1+ and one N3- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one Li1+ and one N3- atom. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one Li1+ and one N3- atom. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one Li1+ and one N3- atom. In the twenty-first H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and one N3- atom. In the twenty-second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the twenty-third H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and one N3- atom. In the twenty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and one N3- atom. In the twenty-fifth H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and one N3- atom. In the twenty-sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the twenty-seventh H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and one N3- atom. In the twenty-eighth H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and one N3- atom. In the twenty-ninth H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and one N3- atom. In the thirtieth H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and one N3- atom. In the thirty-first H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and one N3- atom. In the thirty-second H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and one N3- atom. In the thirty-third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the thirty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and one N3- atom. In the thirty-fifth H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and one N3- atom. In the thirty-sixth H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and one N3- atom. In the thirty-seventh H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and one N3- atom. In the thirty-eighth H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and one N3- atom. In the thirty-ninth H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and one N3- atom. In the fortieth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.