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Title: Materials Data on Fe3(OF)2 by Materials Project

Abstract

Fe3(OF)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to two O2- and two F1- atoms to form FeO2F2 tetrahedra that share corners with six FeO4F2 octahedra and corners with two equivalent FeO2F2 tetrahedra. The corner-sharing octahedra tilt angles range from 57–73°. There is one shorter (1.96 Å) and one longer (1.97 Å) Fe–O bond length. Both Fe–F bond lengths are 2.13 Å. In the second Fe2+ site, Fe2+ is bonded to two O2- and two F1- atoms to form FeO2F2 tetrahedra that share corners with six FeO4F2 octahedra and corners with two equivalent FeO2F2 tetrahedra. The corner-sharing octahedra tilt angles range from 57–73°. There is one shorter (1.96 Å) and one longer (1.97 Å) Fe–O bond length. Both Fe–F bond lengths are 2.13 Å. In the third Fe2+ site, Fe2+ is bonded to four O2- and two F1- atoms to form distorted FeO4F2 octahedra that share corners with six FeO2F2 tetrahedra and edges with six FeO4F2 octahedra. There are a spread of Fe–O bond distances ranging from 2.16–2.19 Å. There are one shorter (2.05 Å) and one longer (2.47 Å) Fe–F bondmore » lengths. In the fourth Fe2+ site, Fe2+ is bonded to four O2- and two F1- atoms to form distorted FeO4F2 octahedra that share corners with six FeO2F2 tetrahedra and edges with six FeO4F2 octahedra. There are two shorter (2.13 Å) and two longer (2.17 Å) Fe–O bond lengths. There are one shorter (2.17 Å) and one longer (2.44 Å) Fe–F bond lengths. In the fifth Fe2+ site, Fe2+ is bonded to two O2- and four F1- atoms to form FeO2F4 octahedra that share corners with four equivalent FeO2F4 octahedra, corners with two FeO2F2 tetrahedra, and edges with six FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. Both Fe–O bond lengths are 1.98 Å. There are two shorter (2.27 Å) and two longer (2.28 Å) Fe–F bond lengths. In the sixth Fe2+ site, Fe2+ is bonded to two O2- and four F1- atoms to form FeO2F4 octahedra that share corners with four equivalent FeO2F4 octahedra, corners with two FeO2F2 tetrahedra, and edges with six FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There is one shorter (1.98 Å) and one longer (1.99 Å) Fe–O bond length. There are two shorter (2.27 Å) and two longer (2.28 Å) Fe–F bond lengths. In the seventh Fe2+ site, Fe2+ is bonded to two O2- and four F1- atoms to form FeO2F4 octahedra that share corners with four equivalent FeO2F4 octahedra, corners with two FeO2F2 tetrahedra, and edges with six FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There is one shorter (1.98 Å) and one longer (1.99 Å) Fe–O bond length. There are three shorter (2.27 Å) and one longer (2.28 Å) Fe–F bond lengths. In the eighth Fe2+ site, Fe2+ is bonded to two O2- and four F1- atoms to form FeO2F4 octahedra that share corners with four equivalent FeO2F4 octahedra, corners with two FeO2F2 tetrahedra, and edges with six FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There is one shorter (1.98 Å) and one longer (1.99 Å) Fe–O bond length. There are three shorter (2.27 Å) and one longer (2.28 Å) Fe–F bond lengths. In the ninth Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. All Fe–O bond lengths are 2.17 Å. There are one shorter (2.06 Å) and one longer (2.50 Å) Fe–F bond lengths. In the tenth Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. There are two shorter (2.16 Å) and two longer (2.17 Å) Fe–O bond lengths. There are one shorter (2.06 Å) and one longer (2.51 Å) Fe–F bond lengths. In the eleventh Fe2+ site, Fe2+ is bonded to two O2- and two F1- atoms to form FeO2F2 tetrahedra that share corners with four FeO4F2 octahedra and corners with two equivalent FeO2F2 tetrahedra. The corner-sharing octahedra tilt angles range from 49–73°. Both Fe–O bond lengths are 1.97 Å. There are one shorter (2.10 Å) and one longer (2.14 Å) Fe–F bond lengths. In the twelfth Fe2+ site, Fe2+ is bonded to two O2- and two F1- atoms to form FeO2F2 tetrahedra that share corners with four FeO4F2 octahedra and corners with two equivalent FeO2F2 tetrahedra. The corner-sharing octahedra tilt angles range from 50–73°. Both Fe–O bond lengths are 1.97 Å. There are one shorter (2.10 Å) and one longer (2.14 Å) Fe–F bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Fe2+ atoms to form OFe4 tetrahedra that share corners with two FFe5 square pyramids, corners with six OFe4 tetrahedra, edges with two FFe5 square pyramids, and an edgeedge with one OFe4 tetrahedra. In the second O2- site, O2- is bonded to four Fe2+ atoms to form OFe4 tetrahedra that share corners with two FFe5 square pyramids, corners with six OFe4 tetrahedra, edges with two FFe5 square pyramids, and an edgeedge with one OFe4 tetrahedra. In the third O2- site, O2- is bonded to four Fe2+ atoms to form OFe4 tetrahedra that share corners with two FFe5 square pyramids, corners with six OFe4 tetrahedra, edges with two FFe5 square pyramids, and an edgeedge with one OFe4 tetrahedra. In the fourth O2- site, O2- is bonded to four Fe2+ atoms to form OFe4 tetrahedra that share corners with two FFe5 square pyramids, corners with six OFe4 tetrahedra, edges with two FFe5 square pyramids, and an edgeedge with one OFe4 tetrahedra. In the fifth O2- site, O2- is bonded to four Fe2+ atoms to form OFe4 tetrahedra that share corners with two FFe5 square pyramids, corners with six OFe4 tetrahedra, edges with two FFe5 square pyramids, and an edgeedge with one OFe4 tetrahedra. In the sixth O2- site, O2- is bonded to four Fe2+ atoms to form OFe4 tetrahedra that share corners with two FFe5 square pyramids, corners with six OFe4 tetrahedra, edges with two FFe5 square pyramids, and an edgeedge with one OFe4 tetrahedra. In the seventh O2- site, O2- is bonded to four Fe2+ atoms to form OFe4 tetrahedra that share corners with two FFe5 square pyramids, corners with six OFe4 tetrahedra, edges with two FFe5 square pyramids, and an edgeedge with one OFe4 tetrahedra. In the eighth O2- site, O2- is bonded to four Fe2+ atoms to form OFe4 tetrahedra that share corners with two FFe5 square pyramids, corners with six OFe4 tetrahedra, edges with two FFe5 square pyramids, and an edgeedge with one OFe4 tetrahedra. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe2+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe2+ atoms. In the third F1- site, F1- is bonded to five Fe2+ atoms to form FFe5 square pyramids that share corners with four equivalent FFe5 square pyramids, corners with four OFe4 tetrahedra, edges with four FFe5 square pyramids, and edges with four OFe4 tetrahedra. In the fourth F1- site, F1- is bonded to five Fe2+ atoms to form FFe5 square pyramids that share corners with four equivalent FFe5 square pyramids, corners with four OFe4 tetrahedra, edges with four FFe5 square pyramids, and edges with four OFe4 tetrahedra. In the fifth F1- site, F1- is bonded to five Fe2+ atoms to form FFe5 square pyramids that share corners with four equivalent FFe5 square pyramids, corners with four OFe4 tetrahedra, edges with four FFe5 square pyramids, and edges with four OFe4 tetrahedra. In the sixth F1- site, F1- is bonded to five Fe2+ atoms to form FFe5 square pyramids that share corners with four equivalent FFe5 square pyramids, corners with four OFe4 tetrahedra, edges with four FFe5 square pyramids, and edges with four OFe4 tetrahedra. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe2+ atoms. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe2+ atoms.« less

Publication Date:
Other Number(s):
mp-1178318
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; Fe3(OF)2; F-Fe-O
OSTI Identifier:
1672834
DOI:
https://doi.org/10.17188/1672834

Citation Formats

The Materials Project. Materials Data on Fe3(OF)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1672834.
The Materials Project. Materials Data on Fe3(OF)2 by Materials Project. United States. doi:https://doi.org/10.17188/1672834
The Materials Project. 2019. "Materials Data on Fe3(OF)2 by Materials Project". United States. doi:https://doi.org/10.17188/1672834. https://www.osti.gov/servlets/purl/1672834. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1672834,
title = {Materials Data on Fe3(OF)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Fe3(OF)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to two O2- and two F1- atoms to form FeO2F2 tetrahedra that share corners with six FeO4F2 octahedra and corners with two equivalent FeO2F2 tetrahedra. The corner-sharing octahedra tilt angles range from 57–73°. There is one shorter (1.96 Å) and one longer (1.97 Å) Fe–O bond length. Both Fe–F bond lengths are 2.13 Å. In the second Fe2+ site, Fe2+ is bonded to two O2- and two F1- atoms to form FeO2F2 tetrahedra that share corners with six FeO4F2 octahedra and corners with two equivalent FeO2F2 tetrahedra. The corner-sharing octahedra tilt angles range from 57–73°. There is one shorter (1.96 Å) and one longer (1.97 Å) Fe–O bond length. Both Fe–F bond lengths are 2.13 Å. In the third Fe2+ site, Fe2+ is bonded to four O2- and two F1- atoms to form distorted FeO4F2 octahedra that share corners with six FeO2F2 tetrahedra and edges with six FeO4F2 octahedra. There are a spread of Fe–O bond distances ranging from 2.16–2.19 Å. There are one shorter (2.05 Å) and one longer (2.47 Å) Fe–F bond lengths. In the fourth Fe2+ site, Fe2+ is bonded to four O2- and two F1- atoms to form distorted FeO4F2 octahedra that share corners with six FeO2F2 tetrahedra and edges with six FeO4F2 octahedra. There are two shorter (2.13 Å) and two longer (2.17 Å) Fe–O bond lengths. There are one shorter (2.17 Å) and one longer (2.44 Å) Fe–F bond lengths. In the fifth Fe2+ site, Fe2+ is bonded to two O2- and four F1- atoms to form FeO2F4 octahedra that share corners with four equivalent FeO2F4 octahedra, corners with two FeO2F2 tetrahedra, and edges with six FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. Both Fe–O bond lengths are 1.98 Å. There are two shorter (2.27 Å) and two longer (2.28 Å) Fe–F bond lengths. In the sixth Fe2+ site, Fe2+ is bonded to two O2- and four F1- atoms to form FeO2F4 octahedra that share corners with four equivalent FeO2F4 octahedra, corners with two FeO2F2 tetrahedra, and edges with six FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There is one shorter (1.98 Å) and one longer (1.99 Å) Fe–O bond length. There are two shorter (2.27 Å) and two longer (2.28 Å) Fe–F bond lengths. In the seventh Fe2+ site, Fe2+ is bonded to two O2- and four F1- atoms to form FeO2F4 octahedra that share corners with four equivalent FeO2F4 octahedra, corners with two FeO2F2 tetrahedra, and edges with six FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There is one shorter (1.98 Å) and one longer (1.99 Å) Fe–O bond length. There are three shorter (2.27 Å) and one longer (2.28 Å) Fe–F bond lengths. In the eighth Fe2+ site, Fe2+ is bonded to two O2- and four F1- atoms to form FeO2F4 octahedra that share corners with four equivalent FeO2F4 octahedra, corners with two FeO2F2 tetrahedra, and edges with six FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There is one shorter (1.98 Å) and one longer (1.99 Å) Fe–O bond length. There are three shorter (2.27 Å) and one longer (2.28 Å) Fe–F bond lengths. In the ninth Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. All Fe–O bond lengths are 2.17 Å. There are one shorter (2.06 Å) and one longer (2.50 Å) Fe–F bond lengths. In the tenth Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. There are two shorter (2.16 Å) and two longer (2.17 Å) Fe–O bond lengths. There are one shorter (2.06 Å) and one longer (2.51 Å) Fe–F bond lengths. In the eleventh Fe2+ site, Fe2+ is bonded to two O2- and two F1- atoms to form FeO2F2 tetrahedra that share corners with four FeO4F2 octahedra and corners with two equivalent FeO2F2 tetrahedra. The corner-sharing octahedra tilt angles range from 49–73°. Both Fe–O bond lengths are 1.97 Å. There are one shorter (2.10 Å) and one longer (2.14 Å) Fe–F bond lengths. In the twelfth Fe2+ site, Fe2+ is bonded to two O2- and two F1- atoms to form FeO2F2 tetrahedra that share corners with four FeO4F2 octahedra and corners with two equivalent FeO2F2 tetrahedra. The corner-sharing octahedra tilt angles range from 50–73°. Both Fe–O bond lengths are 1.97 Å. There are one shorter (2.10 Å) and one longer (2.14 Å) Fe–F bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Fe2+ atoms to form OFe4 tetrahedra that share corners with two FFe5 square pyramids, corners with six OFe4 tetrahedra, edges with two FFe5 square pyramids, and an edgeedge with one OFe4 tetrahedra. In the second O2- site, O2- is bonded to four Fe2+ atoms to form OFe4 tetrahedra that share corners with two FFe5 square pyramids, corners with six OFe4 tetrahedra, edges with two FFe5 square pyramids, and an edgeedge with one OFe4 tetrahedra. In the third O2- site, O2- is bonded to four Fe2+ atoms to form OFe4 tetrahedra that share corners with two FFe5 square pyramids, corners with six OFe4 tetrahedra, edges with two FFe5 square pyramids, and an edgeedge with one OFe4 tetrahedra. In the fourth O2- site, O2- is bonded to four Fe2+ atoms to form OFe4 tetrahedra that share corners with two FFe5 square pyramids, corners with six OFe4 tetrahedra, edges with two FFe5 square pyramids, and an edgeedge with one OFe4 tetrahedra. In the fifth O2- site, O2- is bonded to four Fe2+ atoms to form OFe4 tetrahedra that share corners with two FFe5 square pyramids, corners with six OFe4 tetrahedra, edges with two FFe5 square pyramids, and an edgeedge with one OFe4 tetrahedra. In the sixth O2- site, O2- is bonded to four Fe2+ atoms to form OFe4 tetrahedra that share corners with two FFe5 square pyramids, corners with six OFe4 tetrahedra, edges with two FFe5 square pyramids, and an edgeedge with one OFe4 tetrahedra. In the seventh O2- site, O2- is bonded to four Fe2+ atoms to form OFe4 tetrahedra that share corners with two FFe5 square pyramids, corners with six OFe4 tetrahedra, edges with two FFe5 square pyramids, and an edgeedge with one OFe4 tetrahedra. In the eighth O2- site, O2- is bonded to four Fe2+ atoms to form OFe4 tetrahedra that share corners with two FFe5 square pyramids, corners with six OFe4 tetrahedra, edges with two FFe5 square pyramids, and an edgeedge with one OFe4 tetrahedra. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe2+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe2+ atoms. In the third F1- site, F1- is bonded to five Fe2+ atoms to form FFe5 square pyramids that share corners with four equivalent FFe5 square pyramids, corners with four OFe4 tetrahedra, edges with four FFe5 square pyramids, and edges with four OFe4 tetrahedra. In the fourth F1- site, F1- is bonded to five Fe2+ atoms to form FFe5 square pyramids that share corners with four equivalent FFe5 square pyramids, corners with four OFe4 tetrahedra, edges with four FFe5 square pyramids, and edges with four OFe4 tetrahedra. In the fifth F1- site, F1- is bonded to five Fe2+ atoms to form FFe5 square pyramids that share corners with four equivalent FFe5 square pyramids, corners with four OFe4 tetrahedra, edges with four FFe5 square pyramids, and edges with four OFe4 tetrahedra. In the sixth F1- site, F1- is bonded to five Fe2+ atoms to form FFe5 square pyramids that share corners with four equivalent FFe5 square pyramids, corners with four OFe4 tetrahedra, edges with four FFe5 square pyramids, and edges with four OFe4 tetrahedra. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe2+ atoms. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe2+ atoms.},
doi = {10.17188/1672834},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}