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All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Materials Data on Li3As7 by Materials Project

Li3As7 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six As+0.43- atoms. There are a spread of Li–As bond distances ranging from 2.69–2.99 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six As+0.43- atoms. There are a spread of Li–As bond distances ranging from 2.77–3.14 Å. In the third Li1+ site, Li1+ is bonded in a 7-coordinate geometry to seven As+0.43- atoms. There are a spread of Li–As bond distances ranging from 2.64–3.11 Å. In the fourth Li1+ site, Li1+ is bonded to four As+0.43- atoms to form distorted corner-sharing LiAs4 tetrahedra. There are a spread of Li–As bond distances ranging from 2.73–2.81 Å. In the fifth Li1+ site, Li1+ is bonded to five As+0.43- atoms to form distorted corner-sharing LiAs5 trigonal pyramids. There are a spread of Li–As bond distances ranging from 2.61–3.21 Å. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five As+0.43- atoms. There are a spread of Li–As bond distances ranging from 2.75–3.21 Å. There are fourteen inequivalent As+0.43- sites. In the first As+0.43- site, As+0.43- is bonded in a 4-coordinate geometry to two Li1+ and three As+0.43- atoms. There are a spread of As–As bond distances ranging from 2.45–2.54 Å. In the second As+0.43- site, As+0.43- is bonded in a 5-coordinate geometry to three Li1+ and two As+0.43- atoms. There are one shorter (2.44 Å) and one longer (2.46 Å) As–As bond lengths. In the third As+0.43- site, As+0.43- is bonded in a 2-coordinate geometry to three Li1+ and three As+0.43- atoms. There are one shorter (2.43 Å) and one longer (2.57 Å) As–As bond lengths. In the fourth As+0.43- site, As+0.43- is bonded in a 6-coordinate geometry to four Li1+ and two As+0.43- atoms. There are one shorter (2.45 Å) and one longer (2.48 Å) As–As bond lengths. In the fifth As+0.43- site, As+0.43- is bonded in a 6-coordinate geometry to two Li1+ and three As+0.43- atoms. There are a spread of As–As bond distances ranging from 2.44–2.55 Å. In the sixth As+0.43- site, As+0.43- is bonded in a 6-coordinate geometry to four Li1+ and two As+0.43- atoms. There are one shorter (2.44 Å) and one longer (2.45 Å) As–As bond lengths. In the seventh As+0.43- site, As+0.43- is bonded in a 4-coordinate geometry to one Li1+ and three As+0.43- atoms. The As–As bond length is 2.52 Å. In the eighth As+0.43- site, As+0.43- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three As+0.43- atoms. In the ninth As+0.43- site, As+0.43- is bonded in a distorted trigonal non-coplanar geometry to three As+0.43- atoms. The As–As bond length is 2.48 Å. In the tenth As+0.43- site, As+0.43- is bonded in a 3-coordinate geometry to three Li1+ and two As+0.43- atoms. The As–As bond length is 2.49 Å. In the eleventh As+0.43- site, As+0.43- is bonded in a distorted trigonal non-coplanar geometry to three As+0.43- atoms. The As–As bond length is 2.47 Å. In the twelfth As+0.43- site, As+0.43- is bonded in a 1-coordinate geometry to one Li1+ and three As+0.43- atoms. In the thirteenth As+0.43- site, As+0.43- is bonded in a 6-coordinate geometry to four Li1+ and two As+0.43- atoms. In the fourteenth As+0.43- site, As+0.43- is bonded in a 4-coordinate geometry to four Li1+ and two As+0.43- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Li3As7(H3N)13 by Materials Project

(Li(NH3)4)3(As)7NH3 crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four ammonia molecules, four As clusters, and twelve Li(NH3)4 clusters. In each As cluster, there are seven inequivalent As+0.43- sites. In the first As+0.43- site, As+0.43- is bonded in a 3-coordinate geometry to three As+0.43- atoms. There are one shorter (2.39 Å) and two longer (2.55 Å) As–As bond lengths. In the second As+0.43- site, As+0.43- is bonded in a distorted trigonal non-coplanar geometry to three As+0.43- atoms. There are one shorter (2.39 Å) and one longer (2.57 Å) As–As bond lengths. In the third As+0.43- site, As+0.43- is bonded in a trigonal non-coplanar geometry to three As+0.43- atoms. There are two shorter (2.45 Å) and one longer (2.46 Å) As–As bond lengths. In the fourth As+0.43- site, As+0.43- is bonded in a water-like geometry to two As+0.43- atoms. The As–As bond length is 2.38 Å. In the fifth As+0.43- site, As+0.43- is bonded in a water-like geometry to two As+0.43- atoms. In the sixth As+0.43- site, As+0.43- is bonded in a water-like geometry to two As+0.43- atoms. In the seventh As+0.43- site, As+0.43- is bonded in a 3-coordinate geometry to three As+0.43- atoms. In four of the Li(NH3)4 clusters, Li1+ is bonded in a tetrahedral geometry to four N3- atoms. There are two shorter (2.07 Å) and two longer (2.08 Å) Li–N bond lengths. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to one Li1+ and three H1+ atoms to form distorted corner-sharing NLiH3 tetrahedra. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded to one Li1+ and three H1+ atoms to form distorted corner-sharing NLiH3 tetrahedra. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the third N3- site, N3- is bonded to one Li1+ and three H1+ atoms to form distorted corner-sharing NLiH3 tetrahedra. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the fourth N3- site, N3- is bonded to one Li1+ and three H1+ atoms to form distorted corner-sharing NLiH3 tetrahedra. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to 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 N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to 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 N3- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In four of the Li(NH3)4 clusters, Li1+ is bonded in a tetrahedral geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 2.07–2.12 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to one Li1+ and three H1+ atoms to form distorted corner-sharing NLiH3 tetrahedra. All N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded to one Li1+ and three H1+ atoms to form distorted corner-sharing NLiH3 tetrahedra. All N–H bond lengths are 1.03 Å. In the third N3- site, N3- is bonded to one Li1+ and three H1+ atoms to form distorted corner-sharing NLiH3 tetrahedra. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the fourth N3- site, N3- is bonded to one Li1+ and three H1+ atoms to form distorted corner-sharing NLiH3 tetrahedra. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to 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 N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to 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 N3- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In four of the Li(NH3)4 clusters, Li1+ is bonded in a tetrahedral geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 2.06–2.09 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to one Li1+ and three H1+ atoms to form distorted corner-sharing NLiH3 tetrahedra. All N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded to one Li1+ and three H1+ atoms to form distorted corner-sharing NLiH3 tetrahedra. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the third N3- site, N3- is bonded to one Li1+ and three H1+ atoms to form distorted corner-sharing NLiH3 tetrahedra. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the fourth N3- site, N3- is bonded to one Li1+ and three H1+ atoms to form distorted corner-sharing NLiH3 tetrahedra. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to 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 N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to 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 N3- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.

36 MATERIALS SCIENCE↗