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Title: Materials Data on P2H27C10N4Cl by Materials Project

Abstract

(P2H27(C5N2)2)2Cl2 crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight hydrochloric acid molecules and eight P2H27(C5N2)2 clusters. In each P2H27(C5N2)2 cluster, there are ten inequivalent C+2.40- sites. In the first C+2.40- site, C+2.40- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one CH3N tetrahedra and a cornercorner with one PC2N2 tetrahedra. The C–N bond length is 1.46 Å. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. In the second C+2.40- site, C+2.40- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one CH3N tetrahedra and a cornercorner with one PC2N2 tetrahedra. The C–N bond length is 1.47 Å. All C–H bond lengths are 1.10 Å. In the third C+2.40- site, C+2.40- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one CH3N tetrahedra and a cornercorner with one PC2N2 tetrahedra. The C–N bond length is 1.46 Å. All C–H bond lengths are 1.10 Å. In the fourth C+2.40- site, C+2.40- is bonded to one N3- and three H1+ atoms tomore » form CH3N tetrahedra that share a cornercorner with one CH3N tetrahedra and a cornercorner with one PC2N2 tetrahedra. The C–N bond length is 1.46 Å. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. In the fifth C+2.40- site, C+2.40- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one CH3N tetrahedra and a cornercorner with one PC2N2 tetrahedra. The C–N bond length is 1.47 Å. All C–H bond lengths are 1.10 Å. In the sixth C+2.40- site, C+2.40- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one CH3N tetrahedra and a cornercorner with one PC2N2 tetrahedra. The C–N bond length is 1.47 Å. All C–H bond lengths are 1.10 Å. In the seventh C+2.40- site, C+2.40- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one CH3N tetrahedra and a cornercorner with one PC2N2 tetrahedra. The C–N bond length is 1.46 Å. All C–H bond lengths are 1.10 Å. In the eighth C+2.40- site, C+2.40- is bonded in a distorted tetrahedral geometry to two P5+ and two H1+ atoms. Both C–P bond lengths are 1.83 Å. There is one shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. In the ninth C+2.40- site, C+2.40- is bonded in a 3-coordinate geometry to two P5+ and one H1+ atom. Both C–P bond lengths are 1.72 Å. The C–H bond length is 1.08 Å. In the tenth C+2.40- site, C+2.40- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one CH3N tetrahedra and a cornercorner with one PC2N2 tetrahedra. The C–N bond length is 1.46 Å. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two C+2.40- and two N3- atoms to form distorted PC2N2 tetrahedra that share corners with four CH3N tetrahedra and an edgeedge with one PC2N2 tetrahedra. There is one shorter (1.65 Å) and one longer (1.67 Å) P–N bond length. In the second P5+ site, P5+ is bonded to two C+2.40- and two N3- atoms to form distorted PC2N2 tetrahedra that share corners with four CH3N tetrahedra and an edgeedge with one PC2N2 tetrahedra. There is one shorter (1.66 Å) and one longer (1.67 Å) P–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to two C+2.40- and one P5+ atom. In the second N3- site, N3- is bonded in a trigonal planar geometry to two C+2.40- and one P5+ atom. In the third N3- site, N3- is bonded in a trigonal planar geometry to two C+2.40- and one P5+ atom. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to two C+2.40- and one P5+ atom. There are twenty-seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+2.40- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+2.40- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+2.40- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.40- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.40- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.40- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+2.40- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.40- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.40- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.40- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C+2.40- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.40- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.40- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.40- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.40- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.40- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.40- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.40- atom. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.40- atom. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.40- atom. In the twenty-first H1+ site, H1+ is bonded in a single-bond geometry to one C+2.40- atom. In the twenty-second H1+ site, H1+ is bonded in a single-bond geometry to one C+2.40- atom. In the twenty-third H1+ site, H1+ is bonded in a single-bond geometry to one C+2.40- atom. In the twenty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.40- atom. In the twenty-fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.40- atom. In the twenty-sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.40- atom. In the twenty-seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+2.40- atom.« less

Publication Date:
Other Number(s):
mp-1204629
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; P2H27C10N4Cl; C-Cl-H-N-P
OSTI Identifier:
1727197
DOI:
https://doi.org/10.17188/1727197

Citation Formats

The Materials Project. Materials Data on P2H27C10N4Cl by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1727197.
The Materials Project. Materials Data on P2H27C10N4Cl by Materials Project. United States. doi:https://doi.org/10.17188/1727197
The Materials Project. 2019. "Materials Data on P2H27C10N4Cl by Materials Project". United States. doi:https://doi.org/10.17188/1727197. https://www.osti.gov/servlets/purl/1727197. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1727197,
title = {Materials Data on P2H27C10N4Cl by Materials Project},
author = {The Materials Project},
abstractNote = {(P2H27(C5N2)2)2Cl2 crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight hydrochloric acid molecules and eight P2H27(C5N2)2 clusters. In each P2H27(C5N2)2 cluster, there are ten inequivalent C+2.40- sites. In the first C+2.40- site, C+2.40- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one CH3N tetrahedra and a cornercorner with one PC2N2 tetrahedra. The C–N bond length is 1.46 Å. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. In the second C+2.40- site, C+2.40- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one CH3N tetrahedra and a cornercorner with one PC2N2 tetrahedra. The C–N bond length is 1.47 Å. All C–H bond lengths are 1.10 Å. In the third C+2.40- site, C+2.40- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one CH3N tetrahedra and a cornercorner with one PC2N2 tetrahedra. The C–N bond length is 1.46 Å. All C–H bond lengths are 1.10 Å. In the fourth C+2.40- site, C+2.40- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one CH3N tetrahedra and a cornercorner with one PC2N2 tetrahedra. The C–N bond length is 1.46 Å. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. In the fifth C+2.40- site, C+2.40- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one CH3N tetrahedra and a cornercorner with one PC2N2 tetrahedra. The C–N bond length is 1.47 Å. All C–H bond lengths are 1.10 Å. In the sixth C+2.40- site, C+2.40- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one CH3N tetrahedra and a cornercorner with one PC2N2 tetrahedra. The C–N bond length is 1.47 Å. All C–H bond lengths are 1.10 Å. In the seventh C+2.40- site, C+2.40- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one CH3N tetrahedra and a cornercorner with one PC2N2 tetrahedra. The C–N bond length is 1.46 Å. All C–H bond lengths are 1.10 Å. In the eighth C+2.40- site, C+2.40- is bonded in a distorted tetrahedral geometry to two P5+ and two H1+ atoms. Both C–P bond lengths are 1.83 Å. There is one shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. In the ninth C+2.40- site, C+2.40- is bonded in a 3-coordinate geometry to two P5+ and one H1+ atom. Both C–P bond lengths are 1.72 Å. The C–H bond length is 1.08 Å. In the tenth C+2.40- site, C+2.40- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one CH3N tetrahedra and a cornercorner with one PC2N2 tetrahedra. The C–N bond length is 1.46 Å. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two C+2.40- and two N3- atoms to form distorted PC2N2 tetrahedra that share corners with four CH3N tetrahedra and an edgeedge with one PC2N2 tetrahedra. There is one shorter (1.65 Å) and one longer (1.67 Å) P–N bond length. In the second P5+ site, P5+ is bonded to two C+2.40- and two N3- atoms to form distorted PC2N2 tetrahedra that share corners with four CH3N tetrahedra and an edgeedge with one PC2N2 tetrahedra. There is one shorter (1.66 Å) and one longer (1.67 Å) P–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to two C+2.40- and one P5+ atom. In the second N3- site, N3- is bonded in a trigonal planar geometry to two C+2.40- and one P5+ atom. In the third N3- site, N3- is bonded in a trigonal planar geometry to two C+2.40- and one P5+ atom. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to two C+2.40- and one P5+ atom. There are twenty-seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+2.40- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+2.40- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+2.40- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.40- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.40- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.40- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+2.40- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.40- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.40- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.40- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C+2.40- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.40- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.40- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.40- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.40- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.40- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.40- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.40- atom. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.40- atom. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.40- atom. In the twenty-first H1+ site, H1+ is bonded in a single-bond geometry to one C+2.40- atom. In the twenty-second H1+ site, H1+ is bonded in a single-bond geometry to one C+2.40- atom. In the twenty-third H1+ site, H1+ is bonded in a single-bond geometry to one C+2.40- atom. In the twenty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.40- atom. In the twenty-fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.40- atom. In the twenty-sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.40- atom. In the twenty-seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+2.40- atom.},
doi = {10.17188/1727197},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}