skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Cs2PtC2(OF)4 by Materials Project

Abstract

Cs2PtC2(OF)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to four O2- and eight F1- atoms to form distorted CsO4F8 cuboctahedra that share corners with two equivalent CsO4F8 cuboctahedra, a cornercorner with one PtO2F4 octahedra, faces with two equivalent CsO4F8 cuboctahedra, and faces with three PtO2F4 octahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of Cs–O bond distances ranging from 3.25–3.36 Å. There are a spread of Cs–F bond distances ranging from 3.13–3.28 Å. In the second Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to four O2- and seven F1- atoms. There are a spread of Cs–O bond distances ranging from 3.19–3.41 Å. There are a spread of Cs–F bond distances ranging from 3.11–3.29 Å. In the third Cs1+ site, Cs1+ is bonded to four O2- and eight F1- atoms to form distorted CsO4F8 cuboctahedra that share corners with two equivalent CsO4F8 cuboctahedra, a cornercorner with one PtO2F4 octahedra, faces with two equivalent CsO4F8 cuboctahedra, and faces with three PtO2F4 octahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of Cs–O bond distances rangingmore » from 3.19–3.32 Å. There are a spread of Cs–F bond distances ranging from 3.16–3.33 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to four O2- and seven F1- atoms. There are a spread of Cs–O bond distances ranging from 3.22–3.44 Å. There are a spread of Cs–F bond distances ranging from 3.12–3.32 Å. There are two inequivalent Pt2+ sites. In the first Pt2+ site, Pt2+ is bonded to two O2- and four F1- atoms to form PtO2F4 octahedra that share a cornercorner with one CsO4F8 cuboctahedra and faces with three CsO4F8 cuboctahedra. Both Pt–O bond lengths are 2.01 Å. There are a spread of Pt–F bond distances ranging from 1.97–2.01 Å. In the second Pt2+ site, Pt2+ is bonded to two O2- and four F1- atoms to form PtO2F4 octahedra that share a cornercorner with one CsO4F8 cuboctahedra and faces with three CsO4F8 cuboctahedra. There are one shorter (2.01 Å) and one longer (2.02 Å) Pt–O bond lengths. There are a spread of Pt–F bond distances ranging from 1.97–2.01 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.32 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.22 Å) and one longer (1.33 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.32 Å) C–O bond length. In the fourth C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.22 Å) and one longer (1.33 Å) C–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cs1+, one Pt2+, and one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two Cs1+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two Cs1+, one Pt2+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cs1+, one Pt2+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to two Cs1+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to two Cs1+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cs1+, one Pt2+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to two Cs1+ and one C4+ atom. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to four Cs1+ and one Pt2+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to four Cs1+ and one Pt2+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to four Cs1+ and one Pt2+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to four Cs1+ and one Pt2+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to three Cs1+ and one Pt2+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to four Cs1+ and one Pt2+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to three Cs1+ and one Pt2+ atom. In the eighth F1- site, F1- is bonded in a distorted single-bond geometry to four Cs1+ and one Pt2+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-600193
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; Cs2PtC2(OF)4; C-Cs-F-O-Pt
OSTI Identifier:
1183917
DOI:
10.17188/1183917

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Cs2PtC2(OF)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1183917.
Persson, Kristin, & Project, Materials. Materials Data on Cs2PtC2(OF)4 by Materials Project. United States. doi:10.17188/1183917.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Cs2PtC2(OF)4 by Materials Project". United States. doi:10.17188/1183917. https://www.osti.gov/servlets/purl/1183917. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1183917,
title = {Materials Data on Cs2PtC2(OF)4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Cs2PtC2(OF)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to four O2- and eight F1- atoms to form distorted CsO4F8 cuboctahedra that share corners with two equivalent CsO4F8 cuboctahedra, a cornercorner with one PtO2F4 octahedra, faces with two equivalent CsO4F8 cuboctahedra, and faces with three PtO2F4 octahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of Cs–O bond distances ranging from 3.25–3.36 Å. There are a spread of Cs–F bond distances ranging from 3.13–3.28 Å. In the second Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to four O2- and seven F1- atoms. There are a spread of Cs–O bond distances ranging from 3.19–3.41 Å. There are a spread of Cs–F bond distances ranging from 3.11–3.29 Å. In the third Cs1+ site, Cs1+ is bonded to four O2- and eight F1- atoms to form distorted CsO4F8 cuboctahedra that share corners with two equivalent CsO4F8 cuboctahedra, a cornercorner with one PtO2F4 octahedra, faces with two equivalent CsO4F8 cuboctahedra, and faces with three PtO2F4 octahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of Cs–O bond distances ranging from 3.19–3.32 Å. There are a spread of Cs–F bond distances ranging from 3.16–3.33 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to four O2- and seven F1- atoms. There are a spread of Cs–O bond distances ranging from 3.22–3.44 Å. There are a spread of Cs–F bond distances ranging from 3.12–3.32 Å. There are two inequivalent Pt2+ sites. In the first Pt2+ site, Pt2+ is bonded to two O2- and four F1- atoms to form PtO2F4 octahedra that share a cornercorner with one CsO4F8 cuboctahedra and faces with three CsO4F8 cuboctahedra. Both Pt–O bond lengths are 2.01 Å. There are a spread of Pt–F bond distances ranging from 1.97–2.01 Å. In the second Pt2+ site, Pt2+ is bonded to two O2- and four F1- atoms to form PtO2F4 octahedra that share a cornercorner with one CsO4F8 cuboctahedra and faces with three CsO4F8 cuboctahedra. There are one shorter (2.01 Å) and one longer (2.02 Å) Pt–O bond lengths. There are a spread of Pt–F bond distances ranging from 1.97–2.01 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.32 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.22 Å) and one longer (1.33 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.32 Å) C–O bond length. In the fourth C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.22 Å) and one longer (1.33 Å) C–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cs1+, one Pt2+, and one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two Cs1+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two Cs1+, one Pt2+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cs1+, one Pt2+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to two Cs1+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to two Cs1+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cs1+, one Pt2+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to two Cs1+ and one C4+ atom. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to four Cs1+ and one Pt2+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to four Cs1+ and one Pt2+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to four Cs1+ and one Pt2+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to four Cs1+ and one Pt2+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to three Cs1+ and one Pt2+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to four Cs1+ and one Pt2+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to three Cs1+ and one Pt2+ atom. In the eighth F1- site, F1- is bonded in a distorted single-bond geometry to four Cs1+ and one Pt2+ atom.},
doi = {10.17188/1183917},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

Dataset:

Save / Share: