DOI: 10.17188/1707496
title: Materials Data on VCoH14(O2F)4 by Materials Project

description: VCoH14(O2F)4 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two VCoH14(O2F)4 ribbons oriented in the (0, 0, 1) direction. In one of the VCoH14(O2F)4 ribbons, V4+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There are one shorter (1.68 Å) and one longer (2.38 Å) V–O bond lengths. There are a spread of V–F bond distances ranging from 1.94–1.96 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 2.07–2.13 Å. In the second Co2+ site, Co2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 2.07–2.13 Å. There are fourteen 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 0.99 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- and one F1- atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.65 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh 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 eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one F1- atom. The H–O bond length is 0.99 Å. The H–F bond length is 1.65 Å. In the ninth 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 tenth 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 eleventh 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 twelfth 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 thirteenth 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 fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a water-like geometry to one V4+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one V4+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one V4+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one V4+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one V4+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to one V4+ and two H1+ atoms. In one of the VCoH14(O2F)4 ribbons, V4+ is bonded in a distorted octahedral geometry to two O2- and four F1- atoms. There is one shorter (1.67 Å) and one longer (2.26 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.96–1.98 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 2.07–2.14 Å. In the second Co2+ site, Co2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 2.05–2.20 Å. There are fourteen 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 0.99 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 0.99 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- and one F1- atom. The H–O bond length is 0.99 Å. The H–F bond length is 1.63 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one F1- atom. The H–O bond length is 0.99 Å. The H–F bond length is 1.66 Å. In the eighth 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 ninth 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 tenth 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 eleventh 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 twelfth 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 thirteenth 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 fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one V4+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a single-bond geometry to one V4+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to one V4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one V4+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to one V4+ and two H1+ atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to one V4+ atom.