Title: Materials Data on Sr5V3H6(O3F8)2 by Materials Project

Abstract

Sr5V3H6(O3F8)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to two O2- and six F1- atoms. There are one shorter (2.71 Å) and one longer (2.85 Å) Sr–O bond lengths. There are a spread of Sr–F bond distances ranging from 2.39–2.58 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to three O2- and six F1- atoms. There are a spread of Sr–O bond distances ranging from 2.66–2.76 Å. There are a spread of Sr–F bond distances ranging from 2.43–3.04 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to four O2- and five F1- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.70 Å. There are a spread of Sr–F bond distances ranging from 2.42–3.06 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Sr–F bond distances ranging from 2.53–3.09 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Sr–F bondmore » distances ranging from 2.56–3.03 Å. There are three inequivalent V4+ sites. In the first V4+ site, V4+ is bonded in a distorted octahedral geometry to one O2- and five F1- atoms. The V–O bond length is 1.65 Å. There are a spread of V–F bond distances ranging from 1.95–2.12 Å. In the second V4+ site, V4+ is bonded in a distorted octahedral geometry to one O2- and five F1- atoms. The V–O bond length is 1.66 Å. There are a spread of V–F bond distances ranging from 1.91–2.17 Å. In the third V4+ site, V4+ is bonded in a distorted octahedral geometry to one O2- and five F1- atoms. The V–O bond length is 1.67 Å. There are a spread of V–F bond distances ranging from 1.94–2.11 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two Sr2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two Sr2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to two Sr2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+ and one V4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and one V4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+ and one V4+ atom. There are sixteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one V4+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two Sr2+ and one V4+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and one V4+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and one V4+ atom. In the fifth F1- site, F1- is bonded in a trigonal planar geometry to three Sr2+ atoms. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to three Sr2+ and one V4+ atom. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to three Sr2+ and one V4+ atom. In the eighth F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one V4+ atom. In the ninth F1- site, F1- is bonded in a 1-coordinate geometry to three Sr2+ and one V4+ atom. In the tenth F1- site, F1- is bonded in a 3-coordinate geometry to two Sr2+ and one V4+ atom. In the eleventh F1- site, F1- is bonded in a 1-coordinate geometry to two Sr2+ and one V4+ atom. In the twelfth F1- site, F1- is bonded in a 4-coordinate geometry to three Sr2+ and one V4+ atom. In the thirteenth F1- site, F1- is bonded in a 1-coordinate geometry to three Sr2+ and one V4+ atom. In the fourteenth F1- site, F1- is bonded in a 1-coordinate geometry to four Sr2+ and one V4+ atom. In the fifteenth F1- site, F1- is bonded in a distorted single-bond geometry to three Sr2+ and one V4+ atom. In the sixteenth F1- site, F1- is bonded in a distorted tetrahedral geometry to three Sr2+ and one V4+ atom.« less

Authors:

The Materials Project

Publication Date:

Wed Apr 29 00:00:00 EDT 2020

Other Number(s):

mp-1198080

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; Sr5V3H6(O3F8)2; F-H-O-Sr-V

OSTI Identifier:

1679907

DOI:

https://doi.org/10.17188/1679907