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Title: Materials Data on V6O7F5 by Materials Project

Abstract

V6O7F5 is zeta iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent V+3.17+ sites. In the first V+3.17+ site, V+3.17+ is bonded to four O2- and two F1- atoms to form a mixture of edge and corner-sharing VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of V–O bond distances ranging from 1.80–1.98 Å. There are one shorter (2.16 Å) and one longer (2.20 Å) V–F bond lengths. In the second V+3.17+ site, V+3.17+ is bonded to four O2- and two F1- atoms to form VO4F2 octahedra that share corners with eight VO4F2 octahedra and edges with two VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of V–O bond distances ranging from 2.01–2.04 Å. Both V–F bond lengths are 2.07 Å. In the third V+3.17+ site, V+3.17+ is bonded to three O2- and three F1- atoms to form a mixture of edge and corner-sharing VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There is two shorter (1.91 Å) and one longer (2.05 Å) V–O bond length. There are a spread of V–F bond distances ranging from 2.08–2.16more » Å. In the fourth V+3.17+ site, V+3.17+ is bonded to four O2- and two F1- atoms to form a mixture of edge and corner-sharing VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of V–O bond distances ranging from 1.99–2.03 Å. There are one shorter (2.14 Å) and one longer (2.15 Å) V–F bond lengths. In the fifth V+3.17+ site, V+3.17+ is bonded to three O2- and three F1- atoms to form a mixture of edge and corner-sharing VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of V–O bond distances ranging from 1.95–2.02 Å. There are a spread of V–F bond distances ranging from 2.01–2.13 Å. In the sixth V+3.17+ site, V+3.17+ is bonded to three O2- and three F1- atoms to form a mixture of edge and corner-sharing VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of V–O bond distances ranging from 1.91–2.07 Å. There are a spread of V–F bond distances ranging from 2.06–2.11 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.17+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.17+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.17+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.17+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three V+3.17+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.17+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three V+3.17+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three V+3.17+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three V+3.17+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three V+3.17+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three V+3.17+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to three V+3.17+ atoms.« less

Publication Date:
Other Number(s):
mp-779909
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; V6O7F5; F-O-V
OSTI Identifier:
1306631
DOI:
https://doi.org/10.17188/1306631

Citation Formats

The Materials Project. Materials Data on V6O7F5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1306631.
The Materials Project. Materials Data on V6O7F5 by Materials Project. United States. doi:https://doi.org/10.17188/1306631
The Materials Project. 2020. "Materials Data on V6O7F5 by Materials Project". United States. doi:https://doi.org/10.17188/1306631. https://www.osti.gov/servlets/purl/1306631. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1306631,
title = {Materials Data on V6O7F5 by Materials Project},
author = {The Materials Project},
abstractNote = {V6O7F5 is zeta iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent V+3.17+ sites. In the first V+3.17+ site, V+3.17+ is bonded to four O2- and two F1- atoms to form a mixture of edge and corner-sharing VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of V–O bond distances ranging from 1.80–1.98 Å. There are one shorter (2.16 Å) and one longer (2.20 Å) V–F bond lengths. In the second V+3.17+ site, V+3.17+ is bonded to four O2- and two F1- atoms to form VO4F2 octahedra that share corners with eight VO4F2 octahedra and edges with two VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of V–O bond distances ranging from 2.01–2.04 Å. Both V–F bond lengths are 2.07 Å. In the third V+3.17+ site, V+3.17+ is bonded to three O2- and three F1- atoms to form a mixture of edge and corner-sharing VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There is two shorter (1.91 Å) and one longer (2.05 Å) V–O bond length. There are a spread of V–F bond distances ranging from 2.08–2.16 Å. In the fourth V+3.17+ site, V+3.17+ is bonded to four O2- and two F1- atoms to form a mixture of edge and corner-sharing VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of V–O bond distances ranging from 1.99–2.03 Å. There are one shorter (2.14 Å) and one longer (2.15 Å) V–F bond lengths. In the fifth V+3.17+ site, V+3.17+ is bonded to three O2- and three F1- atoms to form a mixture of edge and corner-sharing VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of V–O bond distances ranging from 1.95–2.02 Å. There are a spread of V–F bond distances ranging from 2.01–2.13 Å. In the sixth V+3.17+ site, V+3.17+ is bonded to three O2- and three F1- atoms to form a mixture of edge and corner-sharing VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of V–O bond distances ranging from 1.91–2.07 Å. There are a spread of V–F bond distances ranging from 2.06–2.11 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.17+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.17+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.17+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.17+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three V+3.17+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.17+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three V+3.17+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three V+3.17+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three V+3.17+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three V+3.17+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three V+3.17+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to three V+3.17+ atoms.},
doi = {10.17188/1306631},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}