Materials Data on Li3P11(H3N)17 by Materials Project [electronic resource]

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Tác giả:

Ngôn ngữ: eng

Ký hiệu phân loại: 621.3 Electrical, magnetic, optical, communications, computer engineering; electronics, lighting

Thông tin xuất bản: Washington, D.C. : Oak Ridge, Tenn. : United States. Dept. of Energy. Office of Science ; Distributed by the Office of Scientific and Technical Information, U.S. Dept. of Energy, 2020

Mô tả vật lý: : , digital, PDF file.

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ID: 257921

(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 �. 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 �. 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 �) and one longer (1.03 �) 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 �. 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 �. 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 �. 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 �) and two longer (1.03 �) 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 �) and one longer (1.03 �) 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 �) and one longer (1.03 �) 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 �) and two longer (1.03 �) 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 �. 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 �. 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 �. In the fourth P site, P is bonded in a trigonal non-coplanar geometry to three P atoms. There are one shorter (2.17 �) and one longer (2.28 �) 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 �) and one longer (2.26 �) 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 �) and one longer (2.27 �) 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.
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