DOE OSTI2020
(Li(NH3)4)3(P)11(NH3)5 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of ten ammonia molecules, six Li(NH3)4 clusters, and two P clusters. In two of the Li(NH3)4 clusters, Li is bonded in a tetrahedral geometry to four N atoms. There are a spread of Li–N bond distances ranging from 2.04–2.10 Å. There are four inequivalent N sites. In the first N site, N is bonded to one Li and three H atoms to form distorted corner-sharing NLiH3 tetrahedra. All N–H bond lengths are 1.03 Å. In the second N site, N is bonded to one Li and three H 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 third N site, N is bonded to one Li and three H atoms to form distorted corner-sharing NLiH3 tetrahedra. All N–H bond lengths are 1.03 Å. In the fourth N site, N is bonded to one Li and three H atoms to form distorted corner-sharing NLiH3 tetrahedra. All N–H bond lengths are 1.03 Å. There are twelve inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one N atom. In the second H site, H is bonded in a single-bond geometry to one N atom. In the third H site, H is bonded in a single-bond geometry to one N atom. In the fourth H site, H is bonded in a single-bond geometry to one N atom. In the fifth H site, H is bonded in a single-bond geometry to one N atom. In the sixth H site, H is bonded in a single-bond geometry to one N atom. In the seventh H site, H is bonded in a single-bond geometry to one N atom. In the eighth H site, H is bonded in a single-bond geometry to one N atom. In the ninth H site, H is bonded in a single-bond geometry to one N atom. In the tenth H site, H is bonded in a single-bond geometry to one N atom. In the eleventh H site, H is bonded in a single-bond geometry to one N atom. In the twelfth H site, H is bonded in a single-bond geometry to one N atom. In four of the Li(NH3)4 clusters, Li is bonded in a tetrahedral geometry to four N atoms. There are a spread of Li–N bond distances ranging from 2.05–2.07 Å. There are four inequivalent N sites. In the first N site, N is bonded to one Li and three H 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 second N site, N is bonded to one Li and three H 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 third N site, N is bonded to one Li and three H 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 N site, N is bonded to one Li and three H 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 H sites. In the first H site, H is bonded in a single-bond geometry to one N atom. In the second H site, H is bonded in a single-bond geometry to one N atom. In the third H site, H is bonded in a single-bond geometry to one N atom. In the fourth H site, H is bonded in a single-bond geometry to one N atom. In the fifth H site, H is bonded in a single-bond geometry to one N atom. In the sixth H site, H is bonded in a single-bond geometry to one N atom. In the seventh H site, H is bonded in a single-bond geometry to one N atom. In the eighth H site, H is bonded in a single-bond geometry to one N atom. In the ninth H site, H is bonded in a single-bond geometry to one N atom. In the tenth H site, H is bonded in a single-bond geometry to one N atom. In the eleventh H site, H is bonded in a single-bond geometry to one N atom. In the twelfth H site, H is bonded in a single-bond geometry to one N atom. In each P cluster, there are eleven inequivalent P sites. In the first P site, P is bonded in a trigonal non-coplanar geometry to three P atoms. There are a spread of P–P bond distances ranging from 2.17–2.27 Å. In the second P site, P is bonded in a trigonal non-coplanar geometry to three P atoms. There are a spread of P–P bond distances ranging from 2.17–2.26 Å. In the third P site, P is bonded in a trigonal non-coplanar geometry to three P atoms. There are a spread of P–P bond distances ranging from 2.18–2.27 Å. In the fourth P site, P is bonded in a trigonal non-coplanar geometry to three P atoms. There are one shorter (2.17 Å) and one longer (2.28 Å) P–P bond lengths. In the fifth P site, P is bonded in a trigonal non-coplanar geometry to three P atoms. There are one shorter (2.18 Å) and one longer (2.26 Å) P–P bond lengths. In the sixth P site, P is bonded in a trigonal non-coplanar geometry to three P atoms. There are one shorter (2.18 Å) and one longer (2.27 Å) P–P bond lengths. In the seventh P site, P is bonded in a trigonal non-coplanar geometry to three P atoms. In the eighth P site, P is bonded in an L-shaped geometry to two P atoms. In the ninth P site, P is bonded in an L-shaped geometry to two P atoms. In the tenth P site, P is bonded in a trigonal non-coplanar geometry to three P atoms. In the eleventh P site, P is bonded in an L-shaped geometry to two P atoms.