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DOE OSTI2020

Materials Data on C2(OF2)3 by Materials Project

C2(OF2)3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two 1718-18-9 molecules. there are two inequivalent C sites. In the first C site, C is bonded in a tetrahedral geometry to one O and three F atoms. The C–O bond length is 1.40 Å. There is one shorter (1.34 Å) and two longer (1.35 Å) C–F bond length. In the second C site, C is bonded in a tetrahedral geometry to one O and three F atoms. The C–O bond length is 1.41 Å. There is one shorter (1.34 Å) and two longer (1.35 Å) C–F bond length. There are three inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one C and one O atom. The O–O bond length is 1.46 Å. In the second O site, O is bonded in a water-like geometry to two O atoms. The O–O bond length is 1.45 Å. In the third O site, O is bonded in a distorted single-bond geometry to one C and one O atom. There are six inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one C atom. In the second F site, F is bonded in a single-bond geometry to one C atom. In the third F site, F is bonded in a single-bond geometry to one C atom. In the fourth F site, F is bonded in a single-bond geometry to one C atom. In the fifth F site, F is bonded in a single-bond geometry to one C atom. In the sixth F site, F is bonded in a single-bond geometry to one C atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NpNi(OF2)3 by Materials Project

NpNi(OF2)3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Np sites. In the first Np site, Np is bonded in a 7-coordinate geometry to one O and six F atoms. The Np–O bond length is 1.81 Å. There are a spread of Np–F bond distances ranging from 2.06–2.18 Å. In the second Np site, Np is bonded in a 7-coordinate geometry to one O and six F atoms. The Np–O bond length is 1.81 Å. There are two shorter (2.06 Å) and four longer (2.18 Å) Np–F bond lengths. Ni is bonded in an octahedral geometry to two O and four F atoms. Both Ni–O bond lengths are 1.85 Å. There are a spread of Ni–F bond distances ranging from 2.09–2.11 Å. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Ni atom. In the second O site, O is bonded in a single-bond geometry to one Ni atom. In the third O site, O is bonded in a single-bond geometry to one Np atom. In the fourth O site, O is bonded in a single-bond geometry to one Np atom. There are six inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Np atom. In the second F site, F is bonded in a bent 150 degrees geometry to one Np and one Ni atom. In the third F site, F is bonded in a bent 150 degrees geometry to one Np and one Ni atom. In the fourth F site, F is bonded in a single-bond geometry to one Np atom. In the fifth F site, F is bonded in a bent 150 degrees geometry to one Np and one Ni atom. In the sixth F site, F is bonded in a bent 150 degrees geometry to one Np and one Ni atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UMn(OF2)3 by Materials Project

UMn(OF2)3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent U5+ sites. In the first U5+ site, U5+ is bonded in a 7-coordinate geometry to one O2- and six F1- atoms. The U–O bond length is 1.81 Å. There are a spread of U–F bond distances ranging from 2.04–2.32 Å. In the second U5+ site, U5+ is bonded in a 7-coordinate geometry to one O2- and six F1- atoms. The U–O bond length is 1.81 Å. There are a spread of U–F bond distances ranging from 2.04–2.32 Å. Mn7+ is bonded in an octahedral geometry to two O2- and four F1- atoms. There is one shorter (1.68 Å) and one longer (1.69 Å) Mn–O bond length. There is two shorter (1.93 Å) and two longer (1.95 Å) Mn–F bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one U5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one U5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Mn7+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Mn7+ atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one U5+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one U5+ and one Mn7+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one U5+ and one Mn7+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one U5+ and one Mn7+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one U5+ atom. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one U5+ and one Mn7+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NpFe(OF2)3 by Materials Project

NpFe(OF2)3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Np sites. In the first Np site, Np is bonded to one O and six F atoms to form distorted NpOF6 pentagonal bipyramids that share corners with four equivalent FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 33–37°. The Np–O bond length is 1.80 Å. There are a spread of Np–F bond distances ranging from 2.04–2.18 Å. In the second Np site, Np is bonded to one O and six F atoms to form distorted NpOF6 pentagonal bipyramids that share corners with four equivalent FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 33–37°. The Np–O bond length is 1.80 Å. There are a spread of Np–F bond distances ranging from 2.04–2.18 Å. Fe is bonded to two O and four F atoms to form FeO2F4 octahedra that share corners with four NpOF6 pentagonal bipyramids. Both Fe–O bond lengths are 1.67 Å. There are two shorter (2.07 Å) and two longer (2.20 Å) Fe–F bond lengths. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Np atom. In the second O site, O is bonded in a single-bond geometry to one Fe atom. In the third O site, O is bonded in a single-bond geometry to one Np atom. In the fourth O site, O is bonded in a single-bond geometry to one Fe atom. There are six inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to one Np and one Fe atom. In the second F site, F is bonded in a bent 150 degrees geometry to one Np and one Fe atom. In the third F site, F is bonded in a bent 150 degrees geometry to one Np and one Fe atom. In the fourth F site, F is bonded in a single-bond geometry to one Np atom. In the fifth F site, F is bonded in a bent 150 degrees geometry to one Np and one Fe atom. In the sixth F site, F is bonded in a single-bond geometry to one Np atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NpMn(OF2)3 by Materials Project

NpMn2O5F8NpOF4 crystallizes in the monoclinic C2 space group. The structure is zero-dimensional and consists of two NpMn2O5F8 clusters and two NpOF4 clusters. In each NpMn2O5F8 cluster, Np5+ is bonded in a 7-coordinate geometry to one O2- and six F1- atoms. The Np–O bond length is 1.80 Å. There are four shorter (2.03 Å) and two longer (2.51 Å) Np–F bond lengths. Mn7+ is bonded in a tetrahedral geometry to two O2- and two F1- atoms. There is one shorter (1.59 Å) and one longer (1.60 Å) Mn–O bond length. Both Mn–F bond lengths are 1.80 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Np5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Mn7+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Mn7+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Mn7+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Np5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Np5+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Np5+ and one Mn7+ atom. In each NpOF4 cluster, Np5+ is bonded in a distorted square pyramidal geometry to one O2- and four F1- atoms. The Np–O bond length is 1.83 Å. There are two shorter (2.03 Å) and two longer (2.04 Å) Np–F bond lengths. O2- is bonded in a single-bond geometry to one Np5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Np5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Np5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co3(OF2)2 by Materials Project

Co3(OF2)2 is zeta iron carbide-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent Co+2.67+ sites. In the first Co+2.67+ site, Co+2.67+ is bonded to three O2- and three F1- atoms to form CoO3F3 octahedra that share corners with eight CoOF5 octahedra and edges with two CoO3F3 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Co–O bond distances ranging from 1.84–1.99 Å. There are a spread of Co–F bond distances ranging from 2.07–2.13 Å. In the second Co+2.67+ site, Co+2.67+ is bonded to one O2- and five F1- atoms to form CoOF5 octahedra that share corners with eight CoO3F3 octahedra and edges with two CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 48–60°. The Co–O bond length is 1.95 Å. There are a spread of Co–F bond distances ranging from 2.01–2.14 Å. In the third Co+2.67+ site, Co+2.67+ is bonded to two equivalent O2- and four F1- atoms to form CoO2F4 octahedra that share corners with eight CoOF5 octahedra and edges with two equivalent CoO3F3 octahedra. The corner-sharing octahedra tilt angles range from 45–60°. Both Co–O bond lengths are 1.91 Å. There are two shorter (1.98 Å) and two longer (2.11 Å) Co–F bond lengths. In the fourth Co+2.67+ site, Co+2.67+ is bonded to two O2- and four F1- atoms to form CoO2F4 octahedra that share corners with eight CoO3F3 octahedra and edges with two equivalent CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 45–49°. There is one shorter (1.85 Å) and one longer (1.94 Å) Co–O bond length. There are two shorter (2.05 Å) and two longer (2.09 Å) Co–F bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Co+2.67+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Co+2.67+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co+2.67+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Co+2.67+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Co+2.67+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Co+2.67+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Co+2.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe3(OF2)2 by Materials Project

Fe3(OF2)2 is zeta iron carbide-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to two O2- and four F1- atoms to form a mixture of corner and edge-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There is one shorter (1.89 Å) and one longer (1.91 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.05–2.10 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of corner and edge-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. Both Fe–O bond lengths are 2.02 Å. There are two shorter (2.06 Å) and two longer (2.20 Å) Fe–F bond lengths. In the third Fe+2.67+ site, Fe+2.67+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of corner and edge-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. Both Fe–O bond lengths are 2.00 Å. There are a spread of Fe–F bond distances ranging from 2.08–2.14 Å. In the fourth Fe+2.67+ site, Fe+2.67+ is bonded to two O2- and four F1- atoms to form a mixture of corner and edge-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There is one shorter (1.84 Å) and one longer (1.88 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.03–2.07 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.67+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.67+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to three Fe+2.67+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.67+ atoms. In the third F1- site, F1- is bonded in a trigonal planar geometry to three Fe+2.67+ atoms. In the fourth F1- site, F1- is bonded in a trigonal planar geometry to three Fe+2.67+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.67+ atoms.

36 MATERIALS SCIENCE↗