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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on ReO2F3 by Materials Project

ReO2F3 crystallizes in the orthorhombic Cmce space group. The structure is zero-dimensional and consists of four ReO2F3 clusters. there are two inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded to two equivalent O2- and four F1- atoms to form distorted corner-sharing ReO2F4 octahedra. The corner-sharing octahedral tilt angles are 13°. Both Re–O bond lengths are 1.70 Å. There are two shorter (1.87 Å) and two longer (2.13 Å) Re–F bond lengths. In the second Re7+ site, Re7+ is bonded to two equivalent O2- and four F1- atoms to form distorted corner-sharing ReO2F4 octahedra. The corner-sharing octahedral tilt angles are 13°. Both Re–O bond lengths are 1.70 Å. There are a spread of Re–F bond distances ranging from 1.87–2.14 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Re7+ atom. In the second F1- site, F1- is bonded in a linear geometry to two Re7+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one Re7+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Re7+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ReO2F3 by Materials Project

ReO2F3 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two ReO2F3 ribbons oriented in the (0, 1, 0) direction. Re7+ is bonded to two O2- and four F1- atoms to form distorted corner-sharing ReO2F4 octahedra. The corner-sharing octahedral tilt angles are 31°. Both Re–O bond lengths are 1.70 Å. There are a spread of Re–F bond distances ranging from 1.86–2.17 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Re7+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Re7+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one Re7+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ReO3F by Materials Project

ReO3F crystallizes in the monoclinic P2/c space group. The structure is one-dimensional and consists of two ReO3F ribbons oriented in the (1, 0, 0) direction. Re7+ is bonded in a 6-coordinate geometry to four O2- and two equivalent F1- atoms. There is two shorter (1.71 Å) and two longer (1.92 Å) Re–O bond length. Both Re–F bond lengths are 2.17 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. The O–Re bond length is 1.71 Å. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Re7+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. The O–Re bond length is 1.71 Å. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Re7+ atoms. Both O–Re bond lengths are 1.91 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted water-like geometry to two equivalent Re7+ atoms. Both F–Re bond lengths are 2.18 Å. In the second F1- site, F1- is bonded in a distorted water-like geometry to two equivalent Re7+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ReOF4 by Materials Project

ReOF4 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of eight ReOF4 ribbons oriented in the (0, 1, 0) direction. there are two inequivalent Re6+ sites. In the first Re6+ site, Re6+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Re–O bond length is 1.68 Å. There are a spread of Re–F bond distances ranging from 1.88–2.36 Å. In the second Re6+ site, Re6+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Re–O bond length is 1.68 Å. There are a spread of Re–F bond distances ranging from 1.88–2.38 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Re6+ atom. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Re6+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two Re6+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one Re6+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Re6+ atoms. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Re6+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Re6+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Re6+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Re6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ReO2F3 by Materials Project

ReO2F3 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four ReO2F3 ribbons oriented in the (1, 0, 0) direction. In two of the ReO2F3 ribbons, there are two inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded to two O2- and four F1- atoms to form distorted corner-sharing ReO2F4 octahedra. The corner-sharing octahedra tilt angles range from 11–26°. Both Re–O bond lengths are 1.71 Å. There are a spread of Re–F bond distances ranging from 1.87–2.15 Å. In the second Re7+ site, Re7+ is bonded to two O2- and four F1- atoms to form distorted corner-sharing ReO2F4 octahedra. The corner-sharing octahedra tilt angles range from 11–26°. Both Re–O bond lengths are 1.70 Å. There are two shorter (1.87 Å) and two longer (2.16 Å) Re–F bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Re7+ atom. In the second F1- site, F1- is bonded in a linear geometry to two Re7+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one Re7+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two Re7+ atoms. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Re7+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Re7+ atom. In two of the ReO2F3 ribbons, there are two inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded to two O2- and four F1- atoms to form distorted corner-sharing ReO2F4 octahedra. The corner-sharing octahedra tilt angles range from 23–26°. There is one shorter (1.70 Å) and one longer (1.71 Å) Re–O bond length. There are a spread of Re–F bond distances ranging from 1.87–2.17 Å. In the second Re7+ site, Re7+ is bonded to two O2- and four F1- atoms to form distorted corner-sharing ReO2F4 octahedra. The corner-sharing octahedra tilt angles range from 23–26°. Both Re–O bond lengths are 1.71 Å. There are a spread of Re–F bond distances ranging from 1.87–2.15 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Re7+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Re7+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Re7+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two Re7+ atoms. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Re7+ atom. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two Re7+ atoms.

36 MATERIALS SCIENCE↗