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Title: Materials Data on KPH12PtC2N2(ClO2)2 by Materials Project

Abstract

KPtC2PN2H12(O2Cl)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a 1-coordinate geometry to three H1+, five O2-, and three Cl1- atoms. There are a spread of K–H bond distances ranging from 2.83–2.87 Å. There are a spread of K–O bond distances ranging from 2.78–3.23 Å. There are a spread of K–Cl bond distances ranging from 3.12–3.38 Å. Pt2- is bonded in a square co-planar geometry to two N3- and two Cl1- atoms. Both Pt–N bond lengths are 2.07 Å. There are one shorter (2.33 Å) and one longer (2.34 Å) Pt–Cl bond lengths. There are two inequivalent C sites. In the first C site, C is bonded to one P5+, one N3-, and two H1+ atoms to form distorted corner-sharing CPH2N tetrahedra. The C–P bond length is 1.83 Å. The C–N bond length is 1.49 Å. Both C–H bond lengths are 1.10 Å. In the second C site, C is bonded to one P5+, one N3-, and two H1+ atoms to form distorted corner-sharing CPH2N tetrahedra. The C–P bond length is 1.83 Å. The C–N bond length is 1.49 Å. Both C–H bond lengths are 1.10 Å. P5+ is bonded in a distortedmore » tetrahedral geometry to two C and two O2- atoms. There is one shorter (1.52 Å) and one longer (1.53 Å) P–O bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to one Pt2-, one C, and two H1+ atoms. There is one shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. In the second N3- site, N3- is bonded in a 4-coordinate geometry to one Pt2-, one C, and two H1+ atoms. There is one shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 0.99 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 0.99 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 0.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one K1+ and one P5+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to two equivalent K1+ and two H1+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to one K1+ and one Pt2- atom. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent K1+ and one Pt2- atom.« less

Publication Date:
Other Number(s):
mp-1201468
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; KPH12PtC2N2(ClO2)2; C-Cl-H-K-N-O-P-Pt
OSTI Identifier:
1667245
DOI:
https://doi.org/10.17188/1667245

Citation Formats

The Materials Project. Materials Data on KPH12PtC2N2(ClO2)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1667245.
The Materials Project. Materials Data on KPH12PtC2N2(ClO2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1667245
The Materials Project. 2019. "Materials Data on KPH12PtC2N2(ClO2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1667245. https://www.osti.gov/servlets/purl/1667245. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1667245,
title = {Materials Data on KPH12PtC2N2(ClO2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {KPtC2PN2H12(O2Cl)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a 1-coordinate geometry to three H1+, five O2-, and three Cl1- atoms. There are a spread of K–H bond distances ranging from 2.83–2.87 Å. There are a spread of K–O bond distances ranging from 2.78–3.23 Å. There are a spread of K–Cl bond distances ranging from 3.12–3.38 Å. Pt2- is bonded in a square co-planar geometry to two N3- and two Cl1- atoms. Both Pt–N bond lengths are 2.07 Å. There are one shorter (2.33 Å) and one longer (2.34 Å) Pt–Cl bond lengths. There are two inequivalent C sites. In the first C site, C is bonded to one P5+, one N3-, and two H1+ atoms to form distorted corner-sharing CPH2N tetrahedra. The C–P bond length is 1.83 Å. The C–N bond length is 1.49 Å. Both C–H bond lengths are 1.10 Å. In the second C site, C is bonded to one P5+, one N3-, and two H1+ atoms to form distorted corner-sharing CPH2N tetrahedra. The C–P bond length is 1.83 Å. The C–N bond length is 1.49 Å. Both C–H bond lengths are 1.10 Å. P5+ is bonded in a distorted tetrahedral geometry to two C and two O2- atoms. There is one shorter (1.52 Å) and one longer (1.53 Å) P–O bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to one Pt2-, one C, and two H1+ atoms. There is one shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. In the second N3- site, N3- is bonded in a 4-coordinate geometry to one Pt2-, one C, and two H1+ atoms. There is one shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 0.99 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 0.99 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 0.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one K1+ and one P5+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to two equivalent K1+ and two H1+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to one K1+ and one Pt2- atom. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent K1+ and one Pt2- atom.},
doi = {10.17188/1667245},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}