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DOE OSTI2020

Materials Data on La7Ru3 by Materials Project

La7Ru3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent La sites. In the first La site, La is bonded to four Ru atoms to form a mixture of distorted corner and edge-sharing LaRu4 tetrahedra. There are a spread of La–Ru bond distances ranging from 3.04–3.11 Å. In the second La site, La is bonded in a 3-coordinate geometry to three equivalent Ru atoms. There are a spread of La–Ru bond distances ranging from 2.92–3.18 Å. In the third La site, La is bonded in a distorted bent 150 degrees geometry to two equivalent Ru atoms. There are one shorter (2.75 Å) and one longer (2.88 Å) La–Ru bond lengths. In the fourth La site, La is bonded in a 2-coordinate geometry to three Ru atoms. There are a spread of La–Ru bond distances ranging from 2.76–3.47 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 7-coordinate geometry to seven La atoms. In the second Ru site, Ru is bonded in a 6-coordinate geometry to eight La atoms.

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Materials Data on TaRu3 by Materials Project

TaRu3 is beta-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ta is bonded to six equivalent Ta and six equivalent Ru atoms to form distorted TaTa6Ru6 cuboctahedra that share corners with six equivalent TaTa6Ru6 cuboctahedra, corners with twelve equivalent RuRu12 cuboctahedra, edges with six equivalent TaTa6Ru6 cuboctahedra, edges with twelve equivalent RuTa3Ru9 cuboctahedra, faces with six equivalent TaTa6Ru6 cuboctahedra, and faces with fourteen RuRu12 cuboctahedra. All Ta–Ta bond lengths are 2.78 Å. All Ta–Ru bond lengths are 2.88 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded to twelve Ru atoms to form RuRu12 cuboctahedra that share corners with six equivalent RuRu12 cuboctahedra, corners with twelve equivalent TaTa6Ru6 cuboctahedra, edges with eighteen RuRu12 cuboctahedra, faces with two equivalent TaTa6Ru6 cuboctahedra, and faces with eighteen RuRu12 cuboctahedra. There are six shorter (2.65 Å) and six longer (2.78 Å) Ru–Ru bond lengths. In the second Ru site, Ru is bonded to three equivalent Ta and nine Ru atoms to form distorted RuTa3Ru9 cuboctahedra that share corners with eighteen equivalent RuTa3Ru9 cuboctahedra, edges with six equivalent TaTa6Ru6 cuboctahedra, edges with twelve RuRu12 cuboctahedra, faces with six equivalent TaTa6Ru6 cuboctahedra, and faces with fourteen RuRu12 cuboctahedra. All Ru–Ru bond lengths are 2.78 Å.

36 MATERIALS SCIENCE↗
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Materials Data on SmRu2 by Materials Project

SmRu2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to twelve Ru atoms. There are nine shorter (3.13 Å) and three longer (3.26 Å) Sm–Ru bond lengths. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded to six equivalent Sm and six equivalent Ru atoms to form a mixture of edge, corner, and face-sharing RuSm6Ru6 cuboctahedra. All Ru–Ru bond lengths are 2.77 Å. In the second Ru site, Ru is bonded to six equivalent Sm and six Ru atoms to form a mixture of edge, corner, and face-sharing RuSm6Ru6 cuboctahedra. There are two shorter (2.58 Å) and two longer (2.72 Å) Ru–Ru bond lengths.

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Materials Data on UAlRu by Materials Project

URuAl crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded in a 5-coordinate geometry to five Ru atoms. There are one shorter (2.88 Å) and four longer (2.90 Å) U–Ru bond lengths. In the second U site, U is bonded in a 5-coordinate geometry to five Ru atoms. There are a spread of U–Ru bond distances ranging from 2.86–2.92 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 9-coordinate geometry to six U and three Al atoms. All Ru–Al bond lengths are 2.65 Å. In the second Ru site, Ru is bonded in a 9-coordinate geometry to three U and six Al atoms. There are two shorter (2.62 Å) and four longer (2.63 Å) Ru–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded to four Ru atoms to form a mixture of distorted edge and corner-sharing AlRu4 tetrahedra. In the second Al site, Al is bonded to four Ru atoms to form a mixture of distorted edge and corner-sharing AlRu4 tetrahedra.

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Materials Data on UGaRu by Materials Project

UGaRu crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded in a 5-coordinate geometry to five Ru and six Ga atoms. There are four shorter (2.89 Å) and one longer (2.92 Å) U–Ru bond lengths. There are two shorter (3.09 Å) and four longer (3.24 Å) U–Ga bond lengths. In the second U site, U is bonded in a 5-coordinate geometry to five Ru and six Ga atoms. There are a spread of U–Ru bond distances ranging from 2.87–2.90 Å. There are two shorter (3.10 Å) and four longer (3.24 Å) U–Ga bond lengths. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 9-coordinate geometry to six U and three Ga atoms. All Ru–Ga bond lengths are 2.66 Å. In the second Ru site, Ru is bonded in a 9-coordinate geometry to three U and six Ga atoms. There are two shorter (2.61 Å) and four longer (2.62 Å) Ru–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to six U, four Ru, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.80 Å. In the second Ga site, Ga is bonded in a 12-coordinate geometry to six U, four Ru, and two Ga atoms. The Ga–Ga bond length is 2.79 Å.

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Materials Data on VRu4 by Materials Project

VRu4 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. V is bonded in a 4-coordinate geometry to four equivalent Ru atoms. All V–Ru bond lengths are 2.49 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 12-coordinate geometry to two equivalent V and two equivalent Ru atoms. Both Ru–Ru bond lengths are 2.74 Å. In the second Ru site, Ru is bonded in a 10-coordinate geometry to ten Ru atoms. There are a spread of Ru–Ru bond distances ranging from 2.63–2.83 Å.

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Materials Data on Sm3(Al3Ru)4 by Materials Project

Sm3(RuAl3)4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sm is bonded in a 1-coordinate geometry to four equivalent Ru and eleven Al atoms. All Sm–Ru bond lengths are 3.38 Å. There are a spread of Sm–Al bond distances ranging from 2.95–3.22 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a body-centered cubic geometry to eight Al atoms. There are two shorter (2.41 Å) and six longer (2.59 Å) Ru–Al bond lengths. In the second Ru site, Ru is bonded in a 12-coordinate geometry to four equivalent Sm and eight Al atoms. There are a spread of Ru–Al bond distances ranging from 2.56–2.69 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a distorted trigonal planar geometry to three equivalent Sm and three equivalent Ru atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Sm and three Ru atoms. In the third Al site, Al is bonded in a 2-coordinate geometry to two equivalent Sm and two equivalent Ru atoms. In the fourth Al site, Al is bonded to three equivalent Sm and two equivalent Ru atoms to form distorted corner-sharing AlSm3Ru2 trigonal bipyramids.

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Materials Data on NbBRu by Materials Project

NbRuB crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a 11-coordinate geometry to six Ru and five B atoms. There are four shorter (2.77 Å) and two longer (2.89 Å) Nb–Ru bond lengths. There are a spread of Nb–B bond distances ranging from 2.38–2.70 Å. In the second Nb site, Nb is bonded in a 11-coordinate geometry to six Ru and five B atoms. There are two shorter (2.73 Å) and four longer (2.78 Å) Nb–Ru bond lengths. There are four shorter (2.50 Å) and one longer (2.60 Å) Nb–B bond lengths. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 2-coordinate geometry to six Nb and three B atoms. There are two shorter (2.23 Å) and one longer (2.48 Å) Ru–B bond lengths. In the second Ru site, Ru is bonded in a 10-coordinate geometry to six Nb and four B atoms. There are two shorter (2.24 Å) and two longer (2.45 Å) Ru–B bond lengths. There are two inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to three Nb and six Ru atoms. In the second B site, B is bonded in a 9-coordinate geometry to six Nb, two Ru, and one B atom. The B–B bond length is 1.91 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Dy3(Al3Ru)4 by Materials Project

Dy3Ru4Al12 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Dy is bonded in a 5-coordinate geometry to four equivalent Ru and eleven Al atoms. All Dy–Ru bond lengths are 3.36 Å. There are a spread of Dy–Al bond distances ranging from 2.94–3.20 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 12-coordinate geometry to four equivalent Dy and eight Al atoms. There are a spread of Ru–Al bond distances ranging from 2.54–2.68 Å. In the second Ru site, Ru is bonded in a body-centered cubic geometry to eight Al atoms. There are two shorter (2.39 Å) and six longer (2.58 Å) Ru–Al bond lengths. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to two equivalent Dy and two equivalent Ru atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Dy and three Ru atoms. In the third Al site, Al is bonded in a 3-coordinate geometry to three equivalent Dy and three equivalent Ru atoms. In the fourth Al site, Al is bonded in a distorted linear geometry to three equivalent Dy and two equivalent Ru atoms.

36 MATERIALS SCIENCE↗
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Materials Data on NdRu2 by Materials Project

NdRu2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to twelve Ru atoms. There are a spread of Nd–Ru bond distances ranging from 3.14–3.27 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded to six equivalent Nd and six equivalent Ru atoms to form a mixture of face, edge, and corner-sharing RuNd6Ru6 cuboctahedra. All Ru–Ru bond lengths are 2.78 Å. In the second Ru site, Ru is bonded to six equivalent Nd and six Ru atoms to form a mixture of face, edge, and corner-sharing RuNd6Ru6 cuboctahedra. There are two shorter (2.61 Å) and two longer (2.72 Å) Ru–Ru bond lengths.

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Materials Data on CuP4(RuO7)2 by Materials Project

CuP4(RuO7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ru+3.50+ sites. In the first Ru+3.50+ site, Ru+3.50+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ru–O bond distances ranging from 1.99–2.13 Å. In the second Ru+3.50+ site, Ru+3.50+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ru–O bond distances ranging from 2.00–2.04 Å. Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.97 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three RuO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–57°. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three RuO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–60°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ru+3.50+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ru+3.50+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ru+3.50+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ru+3.50+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ru+3.50+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Ru+3.50+, one Cu1+, and one P5+ atom.

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Materials Data on TbRu2 by Materials Project

TbRu2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to twelve Ru atoms. There are a spread of Tb–Ru bond distances ranging from 3.10–3.21 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded to six equivalent Tb and six equivalent Ru atoms to form a mixture of face, edge, and corner-sharing RuTb6Ru6 cuboctahedra. All Ru–Ru bond lengths are 2.74 Å. In the second Ru site, Ru is bonded to six equivalent Tb and six Ru atoms to form a mixture of face, edge, and corner-sharing RuTb6Ru6 cuboctahedra. There are two shorter (2.56 Å) and two longer (2.71 Å) Ru–Ru bond lengths.

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Materials Data on NbRu3 by Materials Project

Ru3Nb is beta-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Nb is bonded to six equivalent Nb and six equivalent Ru atoms to form NbNb6Ru6 cuboctahedra that share corners with six equivalent NbNb6Ru6 cuboctahedra, corners with twelve equivalent RuRu12 cuboctahedra, edges with six equivalent NbNb6Ru6 cuboctahedra, edges with twelve equivalent RuNb3Ru9 cuboctahedra, faces with six equivalent NbNb6Ru6 cuboctahedra, and faces with fourteen RuRu12 cuboctahedra. All Nb–Nb bond lengths are 2.78 Å. All Nb–Ru bond lengths are 2.88 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded to twelve Ru atoms to form RuRu12 cuboctahedra that share corners with six equivalent RuRu12 cuboctahedra, corners with twelve equivalent NbNb6Ru6 cuboctahedra, edges with eighteen RuRu12 cuboctahedra, faces with two equivalent NbNb6Ru6 cuboctahedra, and faces with eighteen RuRu12 cuboctahedra. There are six shorter (2.66 Å) and six longer (2.78 Å) Ru–Ru bond lengths. In the second Ru site, Ru is bonded to three equivalent Nb and nine Ru atoms to form distorted RuNb3Ru9 cuboctahedra that share corners with eighteen equivalent RuNb3Ru9 cuboctahedra, edges with six equivalent NbNb6Ru6 cuboctahedra, edges with twelve RuRu12 cuboctahedra, faces with six equivalent NbNb6Ru6 cuboctahedra, and faces with fourteen RuRu12 cuboctahedra. All Ru–Ru bond lengths are 2.78 Å.

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Materials Data on Nd3(Al3Ru)4 by Materials Project

Nd3Ru4Al12 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Nd is bonded in a 1-coordinate geometry to four equivalent Ru and eleven Al atoms. All Nd–Ru bond lengths are 3.40 Å. There are a spread of Nd–Al bond distances ranging from 2.96–3.23 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a body-centered cubic geometry to eight Al atoms. There are two shorter (2.42 Å) and six longer (2.60 Å) Ru–Al bond lengths. In the second Ru site, Ru is bonded in a 12-coordinate geometry to four equivalent Nd and eight Al atoms. There are a spread of Ru–Al bond distances ranging from 2.57–2.70 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a distorted trigonal planar geometry to three equivalent Nd and three equivalent Ru atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Nd and three Ru atoms. In the third Al site, Al is bonded in a 2-coordinate geometry to two equivalent Nd and two equivalent Ru atoms. In the fourth Al site, Al is bonded to three equivalent Nd and two equivalent Ru atoms to form distorted corner-sharing AlNd3Ru2 trigonal bipyramids.

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Materials Data on VRu3 by Materials Project

VRu3 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. V is bonded to six equivalent V and six equivalent Ru atoms to form distorted VV6Ru6 cuboctahedra that share corners with six equivalent VV6Ru6 cuboctahedra, corners with twelve equivalent RuRu12 cuboctahedra, edges with six equivalent VV6Ru6 cuboctahedra, edges with twelve equivalent RuV3Ru9 cuboctahedra, faces with six equivalent VV6Ru6 cuboctahedra, and faces with fourteen RuRu12 cuboctahedra. All V–V bond lengths are 2.73 Å. All V–Ru bond lengths are 2.67 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded to twelve Ru atoms to form RuRu12 cuboctahedra that share corners with six equivalent RuRu12 cuboctahedra, corners with twelve equivalent VV6Ru6 cuboctahedra, edges with eighteen RuRu12 cuboctahedra, faces with two equivalent VV6Ru6 cuboctahedra, and faces with eighteen RuRu12 cuboctahedra. There are six shorter (2.68 Å) and six longer (2.73 Å) Ru–Ru bond lengths. In the second Ru site, Ru is bonded to three equivalent V and nine Ru atoms to form distorted RuV3Ru9 cuboctahedra that share corners with eighteen equivalent RuV3Ru9 cuboctahedra, edges with six equivalent VV6Ru6 cuboctahedra, edges with twelve RuRu12 cuboctahedra, faces with six equivalent VV6Ru6 cuboctahedra, and faces with fourteen RuRu12 cuboctahedra. All Ru–Ru bond lengths are 2.73 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta3Ru2 by Materials Project

Ta3Ru2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are four inequivalent Ta sites. In the first Ta site, Ta is bonded in a 8-coordinate geometry to four equivalent Ta and four equivalent Ru atoms. All Ta–Ta bond lengths are 2.81 Å. All Ta–Ru bond lengths are 2.82 Å. In the second Ta site, Ta is bonded in a body-centered cubic geometry to eight Ru atoms. There are four shorter (2.74 Å) and four longer (2.75 Å) Ta–Ru bond lengths. In the third Ta site, Ta is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Ta–Ru bond lengths are 2.77 Å. In the fourth Ta site, Ta is bonded in a 8-coordinate geometry to twelve Ta and two equivalent Ru atoms. All Ta–Ta bond lengths are 3.22 Å. Both Ta–Ru bond lengths are 3.31 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a body-centered cubic geometry to nine Ta atoms. In the second Ru site, Ru is bonded in a body-centered cubic geometry to eight Ta atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ba5GaRu2O11 by Materials Project

Ba5Ru2GaO11 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.08 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–2.97 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.52–3.21 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.58–3.21 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.15 Å. There are two inequivalent Ru+4.50+ sites. In the first Ru+4.50+ site, Ru+4.50+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with two equivalent GaO4 tetrahedra and a faceface with one RuO6 octahedra. There are a spread of Ru–O bond distances ranging from 1.91–2.08 Å. In the second Ru+4.50+ site, Ru+4.50+ is bonded to six O2- atoms to form face-sharing RuO6 octahedra. There are a spread of Ru–O bond distances ranging from 1.92–2.10 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ga–O bond distances ranging from 1.83–1.87 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Ru+4.50+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ga3+ atom. In the third O2- site, O2- is bonded to four Ba2+ and one Ru+4.50+ atom to form distorted OBa4Ru square pyramids that share a cornercorner with one OBa4Ru2 octahedra, corners with two equivalent OBa4Ru square pyramids, and edges with two equivalent OBa4Ga square pyramids. The corner-sharing octahedral tilt angles are 5°. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ru+4.50+, and one Ga3+ atom. In the fifth O2- site, O2- is bonded to four Ba2+ and one Ga3+ atom to form distorted OBa4Ga square pyramids that share a cornercorner with one OBa4Ru2 octahedra, corners with two equivalent OBa4Ga square pyramids, and edges with two equivalent OBa4Ru square pyramids. The corner-sharing octahedral tilt angles are 38°. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Ru+4.50+ atom. In the seventh O2- site, O2- is bonded to four Ba2+ and two Ru+4.50+ atoms to form distorted OBa4Ru2 octahedra that share corners with two equivalent OBa4Ru2 octahedra, corners with two OBa4Ru square pyramids, and edges with two equivalent OBa4Ru2 octahedra. The corner-sharing octahedral tilt angles are 5°. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.50+ atoms.

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Structural Diversity and Magnetic Properties of Hybrid Ruthenium Halide Perovskites and Related Compounds

Abstract There has been a great deal of recent interest in extended compounds containing Ru 3+ and Ru 4+ in light of their range of unusual physical properties. Many of these properties are displayed in compounds with the perovskite and related structures. Here we report an array of structurally diverse hybrid ruthenium halide perovskites and related compounds: MA 2 Ru X 6 ( X =Cl or Br), MA 2 M RuX 6 ( M =Na, K or Ag; X =Cl or Br) and MA 3 Ru 2 X 9 ( X =Br) based upon the use of methylammonium (MA=CH 3 NH 3 + ) on the perovskite A site. The compounds MA 2 Ru X 6 with Ru 4+ crystallize in the trigonal space group and can be described as vacancy‐ordered double‐perovskites. The ordered compounds MA 2 M Ru X 6 with M + and Ru 3+ crystallize in a structure related to BaNiO 3 with alternating MX 6 and Ru X 6 face‐shared octahedra forming linear chains in the trigonal space group. The compound MA 3 Ru 2 Br 9 crystallizes in the orthorhombic Cmcm space group and displays pairs of face‐sharing octahedra forming isolated Ru 2 Br 9 moieties with very short Ru–Ru contacts of 2.789 Å. The structural details, including the role of hydrogen bonding and dimensionality, as well as the optical and magnetic properties of these compounds are described. The magnetic behavior of all three classes of compounds is influenced by spin–orbit coupling and their temperature‐dependent behavior has been compared with the predictions of the appropriate Kotani models.

Vishnoi, Pratap↗