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Materials Data on OsO3F2 by Materials Project

OsO3F2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two OsO3F2 ribbons oriented in the (0, 1, 0) direction. Os8+ is bonded to three O2- and three F1- atoms to form distorted corner-sharing OsO3F3 octahedra. The corner-sharing octahedral tilt angles are 34°. All Os–O bond lengths are 1.71 Å. There are a spread of Os–F bond distances ranging from 1.91–2.20 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Os8+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Os8+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Os8+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Os8+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Os8+ atoms.

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Materials Data on OsOF5 by Materials Project

OsOF5 is beta Np structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four OsOF5 clusters. Os7+ is bonded in an octahedral geometry to one O2- and five F1- atoms. The Os–O bond length is 1.69 Å. There is four shorter (1.88 Å) and one longer (1.91 Å) Os–F bond length. O2- is bonded in a single-bond geometry to one Os7+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Os7+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Os7+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Os7+ atom.

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Materials Data on OsO2F3 by Materials Project

OsO2F3 crystallizes in the monoclinic Pc space group. The structure is one-dimensional and consists of two OsO2F3 ribbons oriented in the (0, 1, 0) direction. there are two inequivalent Os7+ sites. In the first Os7+ site, Os7+ is bonded in an octahedral geometry to one O2- and five F1- atoms. The Os–O bond length is 1.68 Å. There is three shorter (1.89 Å) and two longer (2.04 Å) Os–F bond length. In the second Os7+ site, Os7+ is bonded in a 6-coordinate geometry to three O2- and three F1- atoms. All Os–O bond lengths are 1.71 Å. There are a spread of Os–F bond distances ranging from 1.90–2.25 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Os7+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Os7+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Os7+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Os7+ atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Os7+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two Os7+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one Os7+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Os7+ atoms. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Os7+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Os7+ atom.

36 MATERIALS SCIENCE↗

Materials Data on OsOF4 by Materials Project

OsOF4 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two OsOF4 ribbons oriented in the (0, 0, 1) direction. Os6+ is bonded to one O2- and five F1- atoms to form corner-sharing OsOF5 octahedra. The corner-sharing octahedral tilt angles are 41°. The Os–O bond length is 1.68 Å. There are a spread of Os–F bond distances ranging from 1.88–2.10 Å. O2- is bonded in a single-bond geometry to one Os6+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Os6+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Os6+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Os6+ atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Os6+ atom.

36 MATERIALS SCIENCE↗

Materials Data on Os(OF)2 by Materials Project

OsF4(OsO3F)2Os(OF)2 is Iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two tetrafluoroosmium molecules, two Os(OF)2 clusters, and four OsO3F clusters. In each Os(OF)2 cluster, Os6+ is bonded in a tetrahedral geometry to two O2- and two F1- atoms. Both Os–O bond lengths are 1.70 Å. Both Os–F bond lengths are 1.90 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Os6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Os6+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Os6+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Os6+ atom. In each OsO3F cluster, Os6+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There are a spread of Os–O bond distances ranging from 1.72–1.75 Å. The Os–F bond length is 1.88 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Os6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Os6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Os6+ atom. F1- is bonded in a single-bond geometry to one Os6+ atom.

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Materials Data on Os(OF2)2 by Materials Project

Os(OF2)2 is Protactinium-like structured and crystallizes in the hexagonal P6_1 space group. The structure is zero-dimensional and consists of six Os(OF2)2 clusters. Os8+ is bonded in an octahedral geometry to two O2- and four F1- atoms. There is one shorter (1.71 Å) and one longer (1.72 Å) Os–O bond length. There is two shorter (1.88 Å) and two longer (1.94 Å) Os–F bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Os8+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Os8+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Os8+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Os8+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Os8+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Os8+ atom.

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