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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on FeCu2H21(O5F4)2 by Materials Project

FeCu2H17(OF)8(H2O)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of two water molecules and one FeCu2H17(OF)8 framework. In the FeCu2H17(OF)8 framework, Fe3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Fe–F bond distances ranging from 1.95–1.97 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Cu–O bond distances ranging from 1.94–2.71 Å. The Cu–F bond length is 2.05 Å. In the second Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Cu–O bond distances ranging from 1.95–2.73 Å. The Cu–F bond length is 2.04 Å. There are seventeen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to one O2- and one F1- atom. The H–O bond length is 1.01 Å. The H–F bond length is 1.56 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 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 distorted 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 1.61 Å. In the sixth H1+ site, H1+ is bonded in a distorted 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 1.60 Å. In the seventh H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the ninth 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 1.66 Å. In the tenth H1+ site, H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.15 Å) and one longer (1.16 Å) H–F bond length. In the eleventh H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the twelfth H1+ site, H1+ is bonded in a distorted 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 1.60 Å. In the thirteenth H1+ site, H1+ is bonded in a distorted 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 1.60 Å. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifteenth 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 sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the seventeenth H1+ site, H1+ is bonded in a distorted linear geometry to one O2- and one F1- atom. The H–O bond length is 1.01 Å. The H–F bond length is 1.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two Cu2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to two Cu2+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and two H1+ atoms. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Fe3+ and two H1+ atoms. In the second F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one H1+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Fe3+ and one H1+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Cu2+ and one H1+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Cu2+ and one H1+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Fe3+ atom. In the seventh F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one H1+ atom. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to one Fe3+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe2CuH4(OF4)2 by Materials Project

Fe2CuH4(OF4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with two equivalent CuO2F4 octahedra and corners with four equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 24–56°. There are a spread of Fe–F bond distances ranging from 1.93–1.99 Å. Cu2+ is bonded to two equivalent O2- and four F1- atoms to form distorted CuO2F4 octahedra that share corners with four equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 36–56°. Both Cu–O bond lengths are 1.95 Å. There are two shorter (1.93 Å) and two longer (2.54 Å) Cu–F bond lengths. There are two 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. O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two H1+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Fe3+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Fe3+ and one Cu2+ atom. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one Cu2+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Fe3+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Fe3+ atoms.

36 MATERIALS SCIENCE↗