Materials Data on Cs3P11(H3N)3 by Materials Project
Cs3P11(NH3)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to four P+0.09-, one N3-, and one H+0.78+ atom. There are a spread of Cs–P bond distances ranging from 3.75–4.06 Å. The Cs–N bond length is 3.09 Å. The Cs–H bond length is 3.31 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to eight P+0.09- and one N3- atom. There are a spread of Cs–P bond distances ranging from 3.74–4.06 Å. The Cs–N bond length is 3.55 Å. In the third Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to seven P+0.09-, one N3-, and three H+0.78+ atoms. There are a spread of Cs–P bond distances ranging from 3.66–4.09 Å. The Cs–N bond length is 3.14 Å. There are a spread of Cs–H bond distances ranging from 3.02–3.45 Å. There are eleven inequivalent P+0.09- sites. In the first P+0.09- site, P+0.09- is bonded in a 6-coordinate geometry to three Cs1+ and three P+0.09- atoms. There are a spread of P–P bond distances ranging from 2.17–2.26 Å. In the second P+0.09- site, P+0.09- is bonded in a 5-coordinate geometry to two Cs1+ and three P+0.09- atoms. There are a spread of P–P bond distances ranging from 2.17–2.26 Å. In the third P+0.09- site, P+0.09- is bonded to three Cs1+ and two P+0.09- atoms to form a mixture of distorted edge and corner-sharing PCs3P2 square pyramids. There are one shorter (2.17 Å) and one longer (2.18 Å) P–P bond lengths. In the fourth P+0.09- site, P+0.09- is bonded to two equivalent Cs1+ and three P+0.09- atoms to form distorted PCs2P3 trigonal bipyramids that share a cornercorner with one PCs3P2 square pyramid, an edgeedge with one PCs3P2 square pyramid, and an edgeedge with one PCs2P3 trigonal bipyramid. There are a spread of P–P bond distances ranging from 2.17–2.27 Å. In the fifth P+0.09- site, P+0.09- is bonded in a 3-coordinate geometry to one Cs1+ and three P+0.09- atoms. There are one shorter (2.18 Å) and one longer (2.27 Å) P–P bond lengths. In the sixth P+0.09- site, P+0.09- is bonded in a 2-coordinate geometry to two Cs1+ and two P+0.09- atoms. In the seventh P+0.09- site, P+0.09- is bonded in a 3-coordinate geometry to one Cs1+ and three P+0.09- atoms. The P–P bond length is 2.28 Å. In the eighth P+0.09- site, P+0.09- is bonded in a distorted trigonal non-coplanar geometry to three P+0.09- atoms. In the ninth P+0.09- site, P+0.09- is bonded in a 4-coordinate geometry to one Cs1+ and three P+0.09- atoms. The P–P bond length is 2.27 Å. In the tenth P+0.09- site, P+0.09- is bonded in a 4-coordinate geometry to three Cs1+ and two P+0.09- atoms. In the eleventh P+0.09- site, P+0.09- is bonded in a 4-coordinate geometry to one Cs1+ and three P+0.09- atoms. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal non-coplanar geometry to one Cs1+ and three H+0.78+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded in a trigonal non-coplanar geometry to one Cs1+ and three H+0.78+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the third N3- site, N3- is bonded in a trigonal non-coplanar geometry to one Cs1+ and three H+0.78+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are nine inequivalent H+0.78+ sites. In the first H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one N3- atom. In the second H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one Cs1+ and one N3- atom. In the third H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to two Cs1+ and one N3- atom. In the fourth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one N3- atom. In the fifth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one N3- atom. In the sixth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one N3- atom. In the seventh H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one Cs1+ and one N3- atom. In the eighth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one N3- atom. In the ninth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one N3- atom.
- Research Organization:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1709649
- Report Number(s):
- mp-1204998
- Country of Publication:
- United States
- Language:
- English
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