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Title: Materials Data on Fe4Te2(CO)11 by Materials Project

Abstract

(Fe2Te(CO)5)2CO crystallizes in the orthorhombic Pccn space group. The structure is two-dimensional and consists of four formaldehyde molecules and two Fe2Te(CO)5 sheets oriented in the (0, 0, 1) direction. In each Fe2Te(CO)5 sheet, there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a 2-coordinate geometry to two C+1.27+ and two equivalent Te2- atoms. Both Fe–C bond lengths are 1.79 Å. Both Fe–Te bond lengths are 2.64 Å. In the second Fe3+ site, Fe3+ is bonded in a 5-coordinate geometry to three C+1.27+ and two equivalent Te2- atoms. There is one shorter (1.78 Å) and two longer (1.79 Å) Fe–C bond length. Both Fe–Te bond lengths are 2.59 Å. There are five inequivalent C+1.27+ sites. In the first C+1.27+ site, C+1.27+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.27+ site, C+1.27+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.27+ site, C+1.27+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16more » Å. In the fourth C+1.27+ site, C+1.27+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+1.27+ site, C+1.27+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.17 Å. Te2- is bonded in a 6-coordinate geometry to four Fe3+ and two O2- atoms. There are one shorter (3.45 Å) and one longer (3.74 Å) Te–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.27+ and one Te2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.27+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.27+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.27+ and one Te2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.27+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-624762
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; Fe4Te2(CO)11; C-Fe-O-Te
OSTI Identifier:
1278277
DOI:
10.17188/1278277

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Fe4Te2(CO)11 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1278277.
Persson, Kristin, & Project, Materials. Materials Data on Fe4Te2(CO)11 by Materials Project. United States. doi:10.17188/1278277.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Fe4Te2(CO)11 by Materials Project". United States. doi:10.17188/1278277. https://www.osti.gov/servlets/purl/1278277. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1278277,
title = {Materials Data on Fe4Te2(CO)11 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {(Fe2Te(CO)5)2CO crystallizes in the orthorhombic Pccn space group. The structure is two-dimensional and consists of four formaldehyde molecules and two Fe2Te(CO)5 sheets oriented in the (0, 0, 1) direction. In each Fe2Te(CO)5 sheet, there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a 2-coordinate geometry to two C+1.27+ and two equivalent Te2- atoms. Both Fe–C bond lengths are 1.79 Å. Both Fe–Te bond lengths are 2.64 Å. In the second Fe3+ site, Fe3+ is bonded in a 5-coordinate geometry to three C+1.27+ and two equivalent Te2- atoms. There is one shorter (1.78 Å) and two longer (1.79 Å) Fe–C bond length. Both Fe–Te bond lengths are 2.59 Å. There are five inequivalent C+1.27+ sites. In the first C+1.27+ site, C+1.27+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.27+ site, C+1.27+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.27+ site, C+1.27+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.27+ site, C+1.27+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+1.27+ site, C+1.27+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.17 Å. Te2- is bonded in a 6-coordinate geometry to four Fe3+ and two O2- atoms. There are one shorter (3.45 Å) and one longer (3.74 Å) Te–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.27+ and one Te2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.27+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.27+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.27+ and one Te2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.27+ atom.},
doi = {10.17188/1278277},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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