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Title: Materials Data on PH30Pt2C10I2NCl2 by Materials Project

Abstract

Pt2C9PNH28I2CH2Cl2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four dichloromethane molecules and four Pt2C9PNH28I2 clusters. In each Pt2C9PNH28I2 cluster, there are two inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded to three C+2.40-, one N3-, and two I1- atoms to form distorted PtC3I2N octahedra that share a cornercorner with one PC3N tetrahedra and a faceface with one PtC3I2N octahedra. There are one shorter (2.06 Å) and two longer (2.07 Å) Pt–C bond lengths. The Pt–N bond length is 2.37 Å. There are one shorter (2.84 Å) and one longer (2.86 Å) Pt–I bond lengths. In the second Pt2- site, Pt2- is bonded to three C+2.40-, one N3-, and two I1- atoms to form distorted PtC3I2N octahedra that share a cornercorner with one PC3N tetrahedra and a faceface with one PtC3I2N octahedra. There are one shorter (2.06 Å) and two longer (2.07 Å) Pt–C bond lengths. The Pt–N bond length is 2.36 Å. There are one shorter (2.83 Å) and one longer (2.86 Å) Pt–I bond lengths. There are nine inequivalent C+2.40- sites. In the first C+2.40- site, C+2.40- is bonded in a distorted trigonal non-coplanar geometry to one Pt2- andmore » three H1+ atoms. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the second C+2.40- site, C+2.40- is bonded in a distorted trigonal non-coplanar geometry to one Pt2- and three H1+ atoms. All C–H bond lengths are 1.10 Å. In the third C+2.40- site, C+2.40- is bonded in a distorted trigonal non-coplanar geometry to one Pt2- and three H1+ atoms. All C–H bond lengths are 1.10 Å. In the fourth C+2.40- site, C+2.40- is bonded in a distorted trigonal non-coplanar geometry to one Pt2- and three H1+ atoms. All C–H bond lengths are 1.10 Å. In the fifth C+2.40- site, C+2.40- is bonded in a distorted trigonal non-coplanar geometry to one Pt2- and three H1+ atoms. All C–H bond lengths are 1.10 Å. In the sixth C+2.40- site, C+2.40- is bonded in a distorted trigonal non-coplanar geometry to one Pt2- and three H1+ atoms. All C–H bond lengths are 1.10 Å. In the seventh C+2.40- site, C+2.40- is bonded to one P5+ and three H1+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.80 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the eighth C+2.40- site, C+2.40- is bonded to one P5+ and three H1+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.80 Å. All C–H bond lengths are 1.10 Å. In the ninth C+2.40- site, C+2.40- is bonded to one P5+ and three H1+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.80 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. P5+ is bonded to three C+2.40- and one N3- atom to form PC3N tetrahedra that share corners with two PtC3I2N octahedra. The corner-sharing octahedra tilt angles range from 53–55°. The P–N bond length is 1.65 Å. N3- is bonded in a 2-coordinate geometry to two Pt2-, one P5+, and one H1+ atom. The N–H bond length is 1.03 Å. There are twenty-eight 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 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. In the twenty-eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.40- atom. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to two Pt2- atoms. In the second I1- site, I1- is bonded in a distorted L-shaped geometry to two Pt2- atoms.« less

Publication Date:
Other Number(s):
mp-1196358
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; PH30Pt2C10I2NCl2; C-Cl-H-I-N-P-Pt
OSTI Identifier:
1759410
DOI:
https://doi.org/10.17188/1759410

Citation Formats

The Materials Project. Materials Data on PH30Pt2C10I2NCl2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1759410.
The Materials Project. Materials Data on PH30Pt2C10I2NCl2 by Materials Project. United States. doi:https://doi.org/10.17188/1759410
The Materials Project. 2020. "Materials Data on PH30Pt2C10I2NCl2 by Materials Project". United States. doi:https://doi.org/10.17188/1759410. https://www.osti.gov/servlets/purl/1759410. Pub date:Thu Sep 03 00:00:00 EDT 2020
@article{osti_1759410,
title = {Materials Data on PH30Pt2C10I2NCl2 by Materials Project},
author = {The Materials Project},
abstractNote = {Pt2C9PNH28I2CH2Cl2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four dichloromethane molecules and four Pt2C9PNH28I2 clusters. In each Pt2C9PNH28I2 cluster, there are two inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded to three C+2.40-, one N3-, and two I1- atoms to form distorted PtC3I2N octahedra that share a cornercorner with one PC3N tetrahedra and a faceface with one PtC3I2N octahedra. There are one shorter (2.06 Å) and two longer (2.07 Å) Pt–C bond lengths. The Pt–N bond length is 2.37 Å. There are one shorter (2.84 Å) and one longer (2.86 Å) Pt–I bond lengths. In the second Pt2- site, Pt2- is bonded to three C+2.40-, one N3-, and two I1- atoms to form distorted PtC3I2N octahedra that share a cornercorner with one PC3N tetrahedra and a faceface with one PtC3I2N octahedra. There are one shorter (2.06 Å) and two longer (2.07 Å) Pt–C bond lengths. The Pt–N bond length is 2.36 Å. There are one shorter (2.83 Å) and one longer (2.86 Å) Pt–I bond lengths. There are nine inequivalent C+2.40- sites. In the first C+2.40- site, C+2.40- is bonded in a distorted trigonal non-coplanar geometry to one Pt2- and three H1+ atoms. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the second C+2.40- site, C+2.40- is bonded in a distorted trigonal non-coplanar geometry to one Pt2- and three H1+ atoms. All C–H bond lengths are 1.10 Å. In the third C+2.40- site, C+2.40- is bonded in a distorted trigonal non-coplanar geometry to one Pt2- and three H1+ atoms. All C–H bond lengths are 1.10 Å. In the fourth C+2.40- site, C+2.40- is bonded in a distorted trigonal non-coplanar geometry to one Pt2- and three H1+ atoms. All C–H bond lengths are 1.10 Å. In the fifth C+2.40- site, C+2.40- is bonded in a distorted trigonal non-coplanar geometry to one Pt2- and three H1+ atoms. All C–H bond lengths are 1.10 Å. In the sixth C+2.40- site, C+2.40- is bonded in a distorted trigonal non-coplanar geometry to one Pt2- and three H1+ atoms. All C–H bond lengths are 1.10 Å. In the seventh C+2.40- site, C+2.40- is bonded to one P5+ and three H1+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.80 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the eighth C+2.40- site, C+2.40- is bonded to one P5+ and three H1+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.80 Å. All C–H bond lengths are 1.10 Å. In the ninth C+2.40- site, C+2.40- is bonded to one P5+ and three H1+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.80 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. P5+ is bonded to three C+2.40- and one N3- atom to form PC3N tetrahedra that share corners with two PtC3I2N octahedra. The corner-sharing octahedra tilt angles range from 53–55°. The P–N bond length is 1.65 Å. N3- is bonded in a 2-coordinate geometry to two Pt2-, one P5+, and one H1+ atom. The N–H bond length is 1.03 Å. There are twenty-eight 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 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. In the twenty-eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.40- atom. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to two Pt2- atoms. In the second I1- site, I1- is bonded in a distorted L-shaped geometry to two Pt2- atoms.},
doi = {10.17188/1759410},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {9}
}