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ReO3 is alpha Rhenium trioxide structured and crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Re6+ is bonded to six equivalent O2- atoms to form corner-sharing ReO6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Re–O bond lengths are 1.90 Å. O2- is bonded in a linear geometry to two equivalent Re6+ atoms.
ReO3 is alpha Rhenium trioxide structured and crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Re6+ is bonded to six equivalent O2- atoms to form corner-sharing ReO6 octahedra. The corner-sharing octahedral tilt angles are 6°. All Re–O bond lengths are 1.90 Å. O2- is bonded in a linear geometry to two equivalent Re6+ atoms.
Sr(ReO3)3 crystallizes in the orthorhombic Pnn2 space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–3.01 Å. There are four inequivalent Re+5.33+ sites. In the first Re+5.33+ site, Re+5.33+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 41–43°. There are a spread of Re–O bond distances ranging from 1.92–2.00 Å. In the second Re+5.33+ site, Re+5.33+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 40–43°. There are a spread of Re–O bond distances ranging from 1.89–2.01 Å. In the third Re+5.33+ site, Re+5.33+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 40–43°. There are a spread of Re–O bond distances ranging from 1.91–2.04 Å. In the fourth Re+5.33+ site, Re+5.33+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 40–42°. There are a spread of Re–O bond distances ranging from 1.90–1.99 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in an L-shaped geometry to two equivalent Re+5.33+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and two Re+5.33+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Re+5.33+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two equivalent Re+5.33+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Re+5.33+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Re+5.33+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and two Re+5.33+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Re+5.33+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and two Re+5.33+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Re+5.33+ atoms.
ReO3 is High-temperature superconductor-like structured and crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Re6+ is bonded to six O2- atoms to form corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. All Re–O bond lengths are 1.90 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Re6+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Re6+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Re6+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Re6+ atoms.
Li(ReO3)5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted square co-planar geometry to eight O2- atoms. There are a spread of Li–O bond distances ranging from 2.22–2.68 Å. In the second Li1+ site, Li1+ is bonded in a distorted square co-planar geometry to eight O2- atoms. There are a spread of Li–O bond distances ranging from 2.22–2.68 Å. There are twelve inequivalent Re+5.80+ sites. In the first Re+5.80+ site, Re+5.80+ is bonded to six O2- atoms to form corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 20–25°. There are a spread of Re–O bond distances ranging from 1.89–1.92 Å. In the second Re+5.80+ site, Re+5.80+ is bonded to six O2- atoms to form corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 20–25°. There are a spread of Re–O bond distances ranging from 1.89–1.94 Å. In the third Re+5.80+ site, Re+5.80+ is bonded to six O2- atoms to form corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 20–25°. There are a spread of Re–O bond distances ranging from 1.89–1.94 Å. In the fourth Re+5.80+ site, Re+5.80+ is bonded to six O2- atoms to form corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 21–25°. There is four shorter (1.90 Å) and two longer (1.92 Å) Re–O bond length. In the fifth Re+5.80+ site, Re+5.80+ is bonded to six O2- atoms to form corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 20–26°. There are a spread of Re–O bond distances ranging from 1.88–1.95 Å. In the sixth Re+5.80+ site, Re+5.80+ is bonded to six O2- atoms to form corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 20–26°. There are a spread of Re–O bond distances ranging from 1.88–1.94 Å. In the seventh Re+5.80+ site, Re+5.80+ is bonded to six O2- atoms to form corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 20–25°. There are a spread of Re–O bond distances ranging from 1.89–1.92 Å. In the eighth Re+5.80+ site, Re+5.80+ is bonded to six O2- atoms to form corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 20–25°. There are a spread of Re–O bond distances ranging from 1.89–1.92 Å. In the ninth Re+5.80+ site, Re+5.80+ is bonded to six O2- atoms to form corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 20–26°. There are a spread of Re–O bond distances ranging from 1.88–1.94 Å. In the tenth Re+5.80+ site, Re+5.80+ is bonded to six O2- atoms to form corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 20–26°. There are a spread of Re–O bond distances ranging from 1.89–1.93 Å. In the eleventh Re+5.80+ site, Re+5.80+ is bonded to six O2- atoms to form corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 20–25°. There are a spread of Re–O bond distances ranging from 1.89–1.94 Å. In the twelfth Re+5.80+ site, Re+5.80+ is bonded to six O2- atoms to form corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 20–25°. There is four shorter (1.90 Å) and two longer (1.92 Å) Re–O bond length. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two Re+5.80+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Re+5.80+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two Re+5.80+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Re+5.80+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Re+5.80+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two Re+5.80+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two Re+5.80+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Re+5.80+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two Re+5.80+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Re+5.80+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Re+5.80+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two Re+5.80+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two Re+5.80+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Re+5.80+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Re+5.80+ atoms. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Re+5.80+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two Re+5.80+ atoms. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Re+5.80+ atoms. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Re+5.80+ atoms. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to two Re+5.80+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two Re+5.80+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two Re+5.80+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two Re+5.80+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two Re+5.80+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two Re+5.80+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two Re+5.80+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two Re+5.80+ atoms. In the twenty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Re+5.80+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two Re+5.80+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two Re+5.80+ atoms.
ReO3 is High-temperature superconductor-like structured and crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Re6+ is bonded to six equivalent O2- atoms to form corner-sharing ReO6 octahedra. The corner-sharing octahedral tilt angles are 9°. All Re–O bond lengths are 1.90 Å. O2- is bonded in a linear geometry to two equivalent Re6+ atoms.
Li(ReO3)4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Li1+ is bonded in a distorted square co-planar geometry to eight O2- atoms. There are four shorter (2.23 Å) and four longer (2.69 Å) Li–O bond lengths. Re+5.75+ is bonded to six O2- atoms to form corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 21–25°. There are a spread of Re–O bond distances ranging from 1.90–1.93 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two equivalent Re+5.75+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two equivalent Re+5.75+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Re+5.75+ atoms.
Sr5(ReO3)12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.98 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.95 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–3.03 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–3.05 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.97 Å. There are twelve inequivalent Re+5.17+ sites. In the first Re+5.17+ site, Re+5.17+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 43–45°. There are a spread of Re–O bond distances ranging from 1.92–2.01 Å. In the second Re+5.17+ site, Re+5.17+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of Re–O bond distances ranging from 1.84–2.06 Å. In the third Re+5.17+ site, Re+5.17+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of Re–O bond distances ranging from 1.89–2.03 Å. In the fourth Re+5.17+ site, Re+5.17+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 41–45°. There are a spread of Re–O bond distances ranging from 1.91–2.03 Å. In the fifth Re+5.17+ site, Re+5.17+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of Re–O bond distances ranging from 1.86–2.03 Å. In the sixth Re+5.17+ site, Re+5.17+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 43–46°. There are a spread of Re–O bond distances ranging from 1.90–2.04 Å. In the seventh Re+5.17+ site, Re+5.17+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of Re–O bond distances ranging from 1.90–2.01 Å. In the eighth Re+5.17+ site, Re+5.17+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 42–45°. There are a spread of Re–O bond distances ranging from 1.91–1.99 Å. In the ninth Re+5.17+ site, Re+5.17+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 40–46°. There are a spread of Re–O bond distances ranging from 1.90–2.05 Å. In the tenth Re+5.17+ site, Re+5.17+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of Re–O bond distances ranging from 1.92–2.03 Å. In the eleventh Re+5.17+ site, Re+5.17+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 43–46°. There are a spread of Re–O bond distances ranging from 1.92–1.99 Å. In the twelfth Re+5.17+ site, Re+5.17+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 41–44°. There are a spread of Re–O bond distances ranging from 1.92–2.01 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Re+5.17+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Re+5.17+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Re+5.17+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Re+5.17+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and two Re+5.17+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Re+5.17+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Re+5.17+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and two Re+5.17+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and two Re+5.17+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Re+5.17+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Re+5.17+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sr2+ and two Re+5.17+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Re+5.17+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Re+5.17+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Re+5.17+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Re+5.17+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted L-shaped geometry to two Re+5.17+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Re+5.17+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Re+5.17+ atoms. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sr2+ and two Re+5.17+ atoms. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Re+5.17+ atoms. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Re+5.17+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sr2+ and two Re+5.17+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Re+5.17+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and two Re+5.17+ atoms. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Re+5.17+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Re+5.17+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sr2+ and two Re+5.17+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Re+5.17+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and two Re+5.17+ atoms. In the thirty-first O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+ and two Re+5.17+ atoms. In the thirty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Re+5.17+ atoms. In the thirty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Re+5.17+ atoms. In the thirty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and two Re+5.17+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Re+5.17+ atoms. In the thirty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Re+5.17+ atoms.
ReO3 is Upper Bainite structured and crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. Re6+ is bonded to six equivalent O2- atoms to form corner-sharing ReO6 octahedra. The corner-sharing octahedral tilt angles are 37°. All Re–O bond lengths are 1.91 Å. O2- is bonded in a bent 150 degrees geometry to two equivalent Re6+ atoms.
Cr(ReO3)2 is beta Vanadium nitride-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with eight equivalent ReO6 octahedra and edges with two equivalent ReO6 octahedra. The corner-sharing octahedra tilt angles range from 41–51°. There is two shorter (1.89 Å) and four longer (2.00 Å) Cr–O bond length. Re+4.50+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with four equivalent CrO6 octahedra, corners with four equivalent ReO6 octahedra, an edgeedge with one CrO6 octahedra, and an edgeedge with one ReO6 octahedra. The corner-sharing octahedra tilt angles range from 41–51°. There are a spread of Re–O bond distances ranging from 1.97–2.04 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Cr3+ and two equivalent Re+4.50+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Cr3+ and two equivalent Re+4.50+ atoms.
ScRe2O6 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with four equivalent ScO6 octahedra, corners with four equivalent ReO6 octahedra, and edges with two equivalent ReO6 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. There are four shorter (2.12 Å) and two longer (2.18 Å) Sc–O bond lengths. Re+4.50+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with two equivalent ScO6 octahedra, corners with six equivalent ReO6 octahedra, an edgeedge with one ScO6 octahedra, and an edgeedge with one ReO6 octahedra. The corner-sharing octahedra tilt angles range from 36–54°. There are a spread of Re–O bond distances ranging from 1.96–2.03 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sc3+ and one Re+4.50+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Re+4.50+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sc3+ and two equivalent Re+4.50+ atoms.
CoRe2O6 is beta Vanadium nitride-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Re5+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with four equivalent ReO6 octahedra, corners with four equivalent CoO6 octahedra, an edgeedge with one ReO6 octahedra, and an edgeedge with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 40–52°. There are a spread of Re–O bond distances ranging from 1.95–2.03 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with eight equivalent ReO6 octahedra and edges with two equivalent ReO6 octahedra. The corner-sharing octahedra tilt angles range from 42–52°. There is two shorter (1.89 Å) and four longer (2.07 Å) Co–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Re5+ and one Co2+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Re5+ and one Co2+ atom.
Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
FeRe2O6 is beta Vanadium nitride-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Re+4.50+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with four equivalent ReO6 octahedra, corners with four equivalent FeO6 octahedra, an edgeedge with one ReO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–52°. There are a spread of Re–O bond distances ranging from 1.97–2.05 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with eight equivalent ReO6 octahedra and edges with two equivalent ReO6 octahedra. The corner-sharing octahedra tilt angles range from 41–52°. There is two shorter (1.90 Å) and four longer (2.03 Å) Fe–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Re+4.50+ and one Fe3+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Re+4.50+ and one Fe3+ atom.
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Long-duration storage of hydrogen is necessary for coupling renewable H2 with stationary fuel cell power applications. In this presentation, I will discuss how aluminum formate, Al(HCOO)3 (ALF), which adopts an ReO3-type structure, is shown to have remarkable H2 storage performance at non-cryogenic (> 120 K) temperatures and low pressures. The most promising performance of ALF is found between 120 K and 160 K and at 10 bar to 20 bar. The talk will cover and illustrate the H2 adsorption performance of ALF over the 77 K to 296 K temperature range using gas isotherms, in situ neutron powder diffraction, and DFT calculations, as well as technoeconomic analysis (TEA), illustrating ALF’s competitive performance for long-duration storage versus compressed hydrogen and leading metal–organic frameworks. In the TEA, it is shown that ALF’s storage capacity, when combined with a temperature/pressure swing process, has advantages versus compressed H2 at a fraction of the pressure (15 bar versus 350 bar). Given ALF’s performance in the 10 bar to 20 bar regime under moderate cooling, it is particularly promising for use in safe storage systems serving fuel cells, and is currently the only MOF that works in this moderate temperature range/ low pressure regime to be cost competitive with compressed H2 gas for large scale H2 storage.[1]
Long-duration storage of hydrogen is necessary for coupling renewable H 2 with stationary fuel cell power applications. In this work, aluminum formate (ALF), which adopts the ReO 3 -type structure, is shown to have remarkable H 2 storage performance at non-cryogenic (>120 K) temperatures and low pressures. The most promising performance of ALF is found between 120 K and 160 K and at 10 bar to 20 bar. The study illustrates H 2 adsorption performance of ALF over the 77 K to 296 K temperature range using gas isotherms, in situ neutron powder diffraction, and DFT calculations, as well as technoeconomic analysis (TEA), illustrating ALF’s competitive performance for long-duration storage versus compressed hydrogen and leading metal–organic frameworks. In the TEA, it is shown that ALF’s storage capacity, when combined with a temperature/pressure swing process, has advantages versus compressed H 2 at a fraction of the pressure (15 bar versus 350 bar). In conclusion, given ALF’s performance in the 10 bar to 20 bar regime under moderate cooling, it is particularly promising for use in safe storage systems serving fuel cells.
In recent years, metastable cation-disordered oxides have had a significant impact on both fundamental and application-driven materials science research. Along this direction, developing new and simple structural types that can accommodate cation disorder at the same crystallographic site has yet to receive extensive research focus. In this work, we use niobium tungsten oxides (NbWOs), a series of materials encompassing diverse structural features, as a material platform to explore new cation-disordered structural types. Relying on mechanochemistry, we realized primitive cubic cation-disordered NbWOs with a ReO 3 -type structure, featuring unique electronic and vibrational properties. Furthermore, when applied as a Li-ion battery anode, the materials undergo a unique perovskite-rock salt structural change mechanism, different from that of complex ordered NbWOs. All these advancements suggest a rich opportunity in developing other new material structural types and realizing new material properties based on the methodology of the work.