Materials Data on AlCoH10O7F5 by Materials Project

Abstract

Co(H4O3)2CoAl2H12(O4F5)2 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of two Co(H4O3)2 clusters and one CoAl2H12(O4F5)2 sheet oriented in the (2, 0, -1) direction. In each Co(H4O3)2 cluster, Co is bonded in an octahedral geometry to six O atoms. There are a spread of Co–O bond distances ranging from 1.62–2.15 Å. There are four inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. There are five inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Co atom. In the second O site, O is bonded in a single-bond geometry to one Co atom. In the third O site, O is bonded in a distorted water-like geometry to one Co and two H atoms. In the fourth O site, O is bonded in a distorted water-like geometry to one Co and two equivalent H atoms. In the fifth O site, O is bonded in a distorted water-like geometry to one Co and two equivalent H atoms. In the CoAl2H12(O4F5)2 sheet, Co is bonded in an octahedral geometry to six O atoms. There are three shorter (2.01 Å) and three longer (2.03 Å) Co–O bond lengths. Al is bonded in a distorted octahedral geometry to one O and five F atoms. The Al–O bond length is 1.98 Å. There are a spread of Al–F bond distances ranging from 1.73–1.88 Å. There are six inequivalent H sites. In the first H site, H is bonded in a distorted single-bond geometry to one O and one F atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.60 Å. In the second H site, H is bonded in a distorted linear geometry to one O and one F atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.55 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Co and two equivalent H atoms. In the second O site, O is bonded in a distorted water-like geometry to one Co and two equivalent H atoms. In the third O site, O is bonded in a distorted trigonal planar geometry to one Co and two H atoms. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Co and two H atoms. In the fifth O site, O is bonded in a single-bond geometry to one Al atom. There are five inequivalent F sites. In the first F site, F is bonded in a 2-coordinate geometry to one Al and one H atom. In the second F site, F is bonded in a bent 150 degrees geometry to one Al and one H atom. In the third F site, F is bonded in a single-bond geometry to one Al atom. In the fourth F site, F is bonded in a distorted single-bond geometry to one Al atom. In the fifth F site, F is bonded in a single-bond geometry to one Al atom.