Title: Materials Data on Fe4Te2MoC14(SO7)2 by Materials Project

Abstract

MoFe4C13Te2S2O13CO crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional and consists of four formaldehyde molecules and one MoFe4C13Te2S2O13 framework. In the MoFe4C13Te2S2O13 framework, Mo6+ is bonded in a 2-coordinate geometry to two Te2- and two S2- atoms. There are one shorter (2.78 Å) and one longer (2.85 Å) Mo–Te bond lengths. There are one shorter (2.44 Å) and one longer (2.45 Å) Mo–S bond lengths. There are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a 5-coordinate geometry to three C+1.29+, one Te2-, and one S2- atom. There is one shorter (1.77 Å) and two longer (1.79 Å) Fe–C bond length. The Fe–Te bond length is 2.58 Å. The Fe–S bond length is 2.26 Å. In the second Fe3+ site, Fe3+ is bonded in a 5-coordinate geometry to three C+1.29+, one Te2-, and one S2- atom. There is one shorter (1.78 Å) and two longer (1.79 Å) Fe–C bond length. The Fe–Te bond length is 2.59 Å. The Fe–S bond length is 2.28 Å. In the third Fe3+ site, Fe3+ is bonded in a 4-coordinate geometry to three C+1.29+, two Te2-, and one S2- atom. There are a spread of Fe–C bondmore » distances ranging from 1.77–1.81 Å. There are one shorter (2.61 Å) and one longer (2.93 Å) Fe–Te bond lengths. The Fe–S bond length is 2.29 Å. In the fourth Fe3+ site, Fe3+ is bonded in a 5-coordinate geometry to three C+1.29+, one Te2-, and one S2- atom. There is one shorter (1.77 Å) and two longer (1.79 Å) Fe–C bond length. The Fe–Te bond length is 2.58 Å. The Fe–S bond length is 2.25 Å. There are thirteen inequivalent C+1.29+ sites. In the first C+1.29+ site, C+1.29+ 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+1.29+ site, C+1.29+ 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+1.29+ site, C+1.29+ is bonded in a linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.29+ site, C+1.29+ is bonded in a linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+1.29+ site, C+1.29+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C+1.29+ site, C+1.29+ 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 seventh C+1.29+ site, C+1.29+ 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 eighth C+1.29+ site, C+1.29+ 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 ninth C+1.29+ site, C+1.29+ 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 tenth C+1.29+ site, C+1.29+ 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 eleventh C+1.29+ site, C+1.29+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.17 Å. In the twelfth C+1.29+ site, C+1.29+ 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 thirteenth C+1.29+ site, C+1.29+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 2-coordinate geometry to one Mo6+, two Fe3+, and one O2- atom. The Te–O bond length is 3.52 Å. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to one Mo6+, three Fe3+, and two O2- atoms. There are one shorter (3.48 Å) and one longer (3.60 Å) Te–O bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to one Mo6+, two Fe3+, and one O2- atom. The S–O bond length is 3.43 Å. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one Mo6+, two Fe3+, and one O2- atom. The S–O bond length is 3.26 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.29+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.29+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.29+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.29+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.29+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+1.29+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+1.29+ and one Te2- atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+1.29+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+1.29+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one C+1.29+ and one Te2- atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one C+1.29+ and one Te2- atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one C+1.29+ and one S2- atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one C+1.29+ and one S2- atom.« less

Authors:

The Materials Project

Publication Date:

Wed Apr 29 00:00:00 EDT 2020

Other Number(s):

mp-683793

DOE Contract Number:  

AC02-05CH11231; EDCBEE

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)

Collaborations:

MIT; UC Berkeley; Duke; U Louvain

Subject:

36 MATERIALS SCIENCE

Keywords:

crystal structure; Fe4Te2MoC14(SO7)2; C-Fe-Mo-O-S-Te

OSTI Identifier:

1283774

DOI:

https://doi.org/10.17188/1283774