Title: Materials Data on FeSb2WC8Se2(O2F3)4 by Materials Project

Abstract

WFeC3Sb2Se2(OF4)3(CO)5 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of twenty formaldehyde molecules and one WFeC3Sb2Se2(OF4)3 sheet oriented in the (0, 0, 1) direction. In the WFeC3Sb2Se2(OF4)3 sheet, W3+ is bonded in a 1-coordinate geometry to two Se2- atoms. There are one shorter (2.67 Å) and one longer (2.68 Å) W–Se bond lengths. Fe3+ is bonded in a distorted square pyramidal geometry to three C4+ and two Se2- atoms. All Fe–C bond lengths are 1.83 Å. There are one shorter (2.38 Å) and one longer (2.40 Å) Fe–Se bond lengths. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.14 Å. In the second C4+ site, C4+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.14 Å. In the third C4+ site, C4+ is bonded in a single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.14 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in an octahedral geometry tomore » six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.92–1.94 Å. In the second Sb3- site, Sb3- is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.92–1.94 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to one W3+, one Fe3+, one Se2-, and two F1- atoms. The Se–Se bond length is 2.35 Å. There are one shorter (2.96 Å) and one longer (3.11 Å) Se–F bond lengths. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to one W3+, one Fe3+, one Se2-, and three F1- atoms. There are a spread of Se–F bond distances ranging from 2.90–3.22 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Sb3- and one Se2- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb3- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb3- and one Se2- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb3- and one Se2- atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb3- and one Se2- atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Sb3- and one Se2- atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Sb3- atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Sb3- atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Sb3- atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Sb3- atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Sb3- atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one Sb3- atom.« less

Authors:

The Materials Project

Publication Date:

Wed Apr 29 00:00:00 EDT 2020

Other Number(s):

mp-651106

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; FeSb2WC8Se2(O2F3)4; C-F-Fe-O-Sb-Se-W

OSTI Identifier:

1281040

DOI:

https://doi.org/10.17188/1281040