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DOE OSTI2020

Materials Data on MnH6(OF)3 by Materials Project

MnH6(OF)3 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two MnH6(OF)3 ribbons oriented in the (1, 0, 1) direction. there are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded in an octahedral geometry to two equivalent O2- and four F1- atoms. Both Mn–O bond lengths are 2.19 Å. There is two shorter (1.90 Å) and two longer (1.91 Å) Mn–F bond length. In the second Mn3+ site, Mn3+ is bonded in an octahedral geometry to four O2- and two equivalent F1- atoms. There are two shorter (2.01 Å) and two longer (2.13 Å) Mn–O bond lengths. Both Mn–F bond lengths are 1.87 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 0.99 Å. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 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 1.62 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Mn3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Mn3+ and two H1+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to one Mn3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Mn3+ and one H1+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Mn3+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on MnH6(OF)3 by Materials Project

MnH6(OF)3 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two MnH6(OF)3 ribbons oriented in the (1, 0, 1) direction. there are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded in an octahedral geometry to two equivalent O2- and four F1- atoms. Both Mn–O bond lengths are 2.17 Å. There is two shorter (1.90 Å) and two longer (1.92 Å) Mn–F bond length. In the second Mn3+ site, Mn3+ is bonded in an octahedral geometry to four O2- and two equivalent F1- atoms. There are two shorter (2.03 Å) and two longer (2.15 Å) Mn–O bond lengths. Both Mn–F bond lengths are 1.86 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 0.99 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 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 1.63 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 0.99 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. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Mn3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Mn3+ and two H1+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to one Mn3+ and one H1+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Mn3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Mn3+ atom.

36 MATERIALS SCIENCE↗