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DOE OSTI2020

Materials Data on Ho2Ga8Co by Materials Project

Ho2CoGa8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ho is bonded to twelve Ga atoms to form HoGa12 cuboctahedra that share corners with eight equivalent HoGa12 cuboctahedra, edges with twelve GaHo4Ga8 cuboctahedra, faces with five equivalent HoGa12 cuboctahedra, and faces with eight GaHo4Ga8 cuboctahedra. There are a spread of Ho–Ga bond distances ranging from 2.98–3.02 Å. Co is bonded in a body-centered cubic geometry to eight Ga atoms. All Co–Ga bond lengths are 2.48 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Ho and eight Ga atoms to form distorted GaHo4Ga8 cuboctahedra that share corners with four equivalent GaHo4Ga8 cuboctahedra, edges with eight equivalent HoGa12 cuboctahedra, edges with eight equivalent GaHo4Ga8 cuboctahedra, faces with four equivalent HoGa12 cuboctahedra, and faces with twelve GaHo4Ga8 cuboctahedra. There are four shorter (2.99 Å) and four longer (3.04 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Ho, two equivalent Co, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.59–2.99 Å. In the third Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Ho, two equivalent Co, and seven Ga atoms. There are one shorter (2.59 Å) and two longer (2.97 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded to four equivalent Ho and eight Ga atoms to form distorted GaHo4Ga8 cuboctahedra that share corners with eight equivalent GaHo4Ga8 cuboctahedra, edges with four equivalent HoGa12 cuboctahedra, edges with eight equivalent GaHo4Ga8 cuboctahedra, faces with four equivalent HoGa12 cuboctahedra, and faces with nine GaHo4Ga8 cuboctahedra. Both Ga–Ga bond lengths are 2.97 Å. In the fifth Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Ho, two equivalent Co, and seven Ga atoms. Both Ga–Ho bond lengths are 2.98 Å. All Ga–Ga bond lengths are 2.99 Å.

36 MATERIALS SCIENCE↗
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Materials Data on NaCuO2 by Materials Project

NaCuO2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent O2- atoms to form edge-sharing NaO6 octahedra. There are four shorter (2.40 Å) and two longer (2.41 Å) Na–O bond lengths. Cu3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.85 Å. O2- is bonded in a 5-coordinate geometry to three equivalent Na1+ and two equivalent Cu3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ba4Nb14O23 by Materials Project

Ba4Nb14O23 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with five equivalent BaO12 cuboctahedra, corners with two equivalent NbO5 square pyramids, faces with four equivalent BaO12 cuboctahedra, faces with two equivalent NbO6 octahedra, and faces with six NbO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.88–3.03 Å. There are seven inequivalent Nb+2.71+ sites. In the first Nb+2.71+ site, Nb+2.71+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four NbO5 square pyramids, and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Nb–O bond distances ranging from 2.02–2.10 Å. In the second Nb+2.71+ site, Nb+2.71+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with two equivalent BaO12 cuboctahedra, corners with five NbO5 square pyramids, an edgeedge with one NbO5 square pyramid, and faces with two equivalent BaO12 cuboctahedra. There are a spread of Nb–O bond distances ranging from 2.11–2.19 Å. In the third Nb+2.71+ site, Nb+2.71+ is bonded to five O2- atoms to form NbO5 square pyramids that share a cornercorner with one NbO6 octahedra, corners with four NbO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Nb–O bond distances ranging from 2.10–2.21 Å. In the fourth Nb+2.71+ site, Nb+2.71+ is bonded to five O2- atoms to form NbO5 square pyramids that share a cornercorner with one NbO6 octahedra, corners with six NbO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Nb–O bond distances ranging from 2.09–2.23 Å. In the fifth Nb+2.71+ site, Nb+2.71+ is bonded in a square co-planar geometry to four O2- atoms. There are three shorter (2.11 Å) and one longer (2.18 Å) Nb–O bond lengths. In the sixth Nb+2.71+ site, Nb+2.71+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.10 Å) and two longer (2.14 Å) Nb–O bond lengths. In the seventh Nb+2.71+ site, Nb+2.71+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.12 Å) and two longer (2.15 Å) Nb–O bond lengths. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Nb+2.71+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Nb+2.71+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Nb+2.71+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three Nb+2.71+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ba2+ and three Nb+2.71+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three Nb+2.71+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three Nb+2.71+ atoms. In the eighth O2- site, O2- is bonded in a square co-planar geometry to four Nb+2.71+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three Nb+2.71+ atoms.

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Materials Data on UGa5Co by Materials Project

UCoGa5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. U is bonded to twelve Ga atoms to form UGa12 cuboctahedra that share corners with four equivalent UGa12 cuboctahedra, faces with four equivalent UGa12 cuboctahedra, and faces with four equivalent GaU4Ga8 cuboctahedra. There are eight shorter (2.95 Å) and four longer (3.00 Å) U–Ga bond lengths. Co is bonded in a body-centered cubic geometry to eight Ga atoms. All Co–Ga bond lengths are 2.49 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent U and eight Ga atoms to form GaU4Ga8 cuboctahedra that share corners with four equivalent GaU4Ga8 cuboctahedra, faces with four equivalent UGa12 cuboctahedra, and faces with four equivalent GaU4Ga8 cuboctahedra. All Ga–Ga bond lengths are 2.95 Å. In the second Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent U, two equivalent Co, and seven Ga atoms. There are one shorter (2.60 Å) and four longer (3.00 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent U, two equivalent Co, and seven Ga atoms. All Ga–Ga bond lengths are 3.00 Å.

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Materials Data on HoGa5Co by Materials Project

HoCoGa5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ho is bonded to twelve Ga atoms to form HoGa12 cuboctahedra that share corners with four equivalent HoGa12 cuboctahedra, faces with four equivalent HoGa12 cuboctahedra, and faces with four equivalent GaHo4Ga8 cuboctahedra. All Ho–Ga bond lengths are 2.99 Å. Co is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Co–Ga bond lengths are 2.47 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Ho and eight equivalent Ga atoms to form distorted GaHo4Ga8 cuboctahedra that share corners with four equivalent GaHo4Ga8 cuboctahedra, faces with four equivalent HoGa12 cuboctahedra, and faces with four equivalent GaHo4Ga8 cuboctahedra. All Ga–Ga bond lengths are 2.99 Å. In the second Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Ho, two equivalent Co, and seven Ga atoms. There are one shorter (2.58 Å) and four longer (2.99 Å) Ga–Ga bond lengths.

36 MATERIALS SCIENCE↗
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Materials Data on V2NiS4 by Materials Project

NiV2S4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. V3+ is bonded to six S2- atoms to form VS6 octahedra that share corners with six equivalent NiS6 octahedra, edges with six equivalent VS6 octahedra, and a faceface with one NiS6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of V–S bond distances ranging from 2.30–2.51 Å. Ni2+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with twelve equivalent VS6 octahedra, edges with two equivalent NiS6 octahedra, and faces with two equivalent VS6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are two shorter (2.36 Å) and four longer (2.37 Å) Ni–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent V3+ and one Ni2+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent V3+ and two equivalent Ni2+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on MgSO4 by Materials Project

MgSO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent SO4 tetrahedra and edges with two equivalent MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.00–2.30 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with six equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one S6+ atom.

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Materials Data on CoSeO4 by Materials Project

CoSeO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent SeO4 tetrahedra and edges with two equivalent CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.99–2.28 Å. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Se–O bond distances ranging from 1.67–1.71 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Co2+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co2+ and one Se6+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Co2+ and one Se6+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on CrCuO4 by Materials Project

CuCrO4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with six equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There is two shorter (1.61 Å) and two longer (1.76 Å) Cr–O bond length. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent CrO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are four shorter (1.98 Å) and two longer (2.38 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr6+ and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and one Cu2+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on BaNb7O9 by Materials Project

BaNb7O9 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight equivalent NbO5 square pyramids. There are eight shorter (2.93 Å) and four longer (3.00 Å) Ba–O bond lengths. There are three inequivalent Nb+2.29+ sites. In the first Nb+2.29+ site, Nb+2.29+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Nb–O bond lengths are 2.12 Å. In the second Nb+2.29+ site, Nb+2.29+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Nb–O bond distances ranging from 2.11–2.16 Å. In the third Nb+2.29+ site, Nb+2.29+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with five equivalent NbO5 square pyramids and faces with four equivalent BaO12 cuboctahedra. There are one shorter (2.12 Å) and four longer (2.13 Å) Nb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a square co-planar geometry to four Nb+2.29+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four equivalent Nb+2.29+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three Nb+2.29+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Nb+2.29+ atoms.

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Materials Data on Ba2LaCu3O8 by Materials Project

Ba2LaCu3O8 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with eight equivalent BaO12 cuboctahedra, faces with five equivalent BaO12 cuboctahedra, faces with four equivalent CuO6 octahedra, and faces with four equivalent CuO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.80–3.10 Å. La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.52 Å) and four longer (2.53 Å) La–O bond lengths. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four equivalent CuO6 octahedra, corners with two equivalent CuO5 square pyramids, and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Cu–O bond distances ranging from 1.97–1.99 Å. In the second Cu3+ site, Cu3+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one CuO6 octahedra, corners with four equivalent CuO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–O bond lengths are 2.02 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Cu3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Cu3+ atoms. In the third O2- site, O2- is bonded to four equivalent Ba2+ and two Cu3+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Cu3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Cu3+ atoms.

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Materials Data on V2Cu2O7 by Materials Project

Cu2V2O7 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO4 tetrahedra and corners with five equivalent CuO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.69–1.80 Å. Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with five equivalent VO4 tetrahedra and edges with two equivalent CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.92–2.58 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent V5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one V5+ and two equivalent Cu2+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two equivalent Cu2+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Cu2+ atom.

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Materials Data on BaNb4O6 by Materials Project

BaNb4O6 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight equivalent NbO5 square pyramids. There are eight shorter (2.93 Å) and four longer (3.00 Å) Ba–O bond lengths. There are two inequivalent Nb+2.50+ sites. In the first Nb+2.50+ site, Nb+2.50+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.12 Å) and two longer (2.13 Å) Nb–O bond lengths. In the second Nb+2.50+ site, Nb+2.50+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with five equivalent NbO5 square pyramids and faces with four equivalent BaO12 cuboctahedra. There are one shorter (2.10 Å) and four longer (2.12 Å) Nb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Nb+2.50+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three Nb+2.50+ atoms. In the third O2- site, O2- is bonded in a square co-planar geometry to four equivalent Nb+2.50+ atoms.

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Materials Data on Ba2CuWO6 by Materials Project

Ba2WCuO6 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent WO6 octahedra, and faces with four equivalent CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.82–3.06 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent CuO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There is two shorter (1.95 Å) and four longer (1.96 Å) W–O bond length. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent WO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are four shorter (2.01 Å) and two longer (2.55 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one W6+, and one Cu2+ atom. In the second O2- site, O2- is bonded to four equivalent Ba2+, one W6+, and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OBa4CuW octahedra. The corner-sharing octahedra tilt angles range from 0–12°.

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Materials Data on Ta2Cr4Si5 by Materials Project

Ta2Cr4Si5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Ta4+ is bonded to six Si4- atoms to form TaSi6 octahedra that share corners with four equivalent TaSi6 octahedra, corners with six equivalent CrSi7 pentagonal bipyramids, edges with two equivalent TaSi6 octahedra, faces with two equivalent TaSi6 octahedra, and faces with four equivalent CrSi7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 39°. There are a spread of Ta–Si bond distances ranging from 2.57–2.65 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Cr–Si bond distances ranging from 2.30–2.84 Å. In the second Cr3+ site, Cr3+ is bonded to seven Si4- atoms to form CrSi7 pentagonal bipyramids that share corners with six equivalent TaSi6 octahedra, corners with six equivalent CrSi7 pentagonal bipyramids, edges with three equivalent CrSi7 pentagonal bipyramids, faces with four equivalent TaSi6 octahedra, and faces with two equivalent CrSi7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–55°. There are a spread of Cr–Si bond distances ranging from 2.53–2.86 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 10-coordinate geometry to eight Cr3+ and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.58 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Ta4+ and five Cr3+ atoms. In the third Si4- site, Si4- is bonded in a 8-coordinate geometry to two equivalent Ta4+, five Cr3+, and one Si4- atom. The Si–Si bond length is 2.37 Å.

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Materials Data on Ti2FeSe4 by Materials Project

Ti2FeSe4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ti3+ is bonded to six Se2- atoms to form TiSe6 octahedra that share corners with six equivalent FeSe6 octahedra, edges with six equivalent TiSe6 octahedra, and a faceface with one FeSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Ti–Se bond distances ranging from 2.55–2.65 Å. Fe2+ is bonded to six Se2- atoms to form FeSe6 octahedra that share corners with twelve equivalent TiSe6 octahedra, edges with two equivalent FeSe6 octahedra, and faces with two equivalent TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are two shorter (2.51 Å) and four longer (2.56 Å) Fe–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Ti3+ and two equivalent Fe2+ atoms to form a mixture of distorted corner and edge-sharing SeTi3Fe2 square pyramids. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ti3+ and one Fe2+ atom.

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Materials Data on MnVCuO4 by Materials Project

VMnCuO4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with six equivalent MnO6 octahedra, corners with two equivalent CuO4 tetrahedra, and an edgeedge with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–53°. There is two shorter (1.74 Å) and two longer (1.80 Å) V–O bond length. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent VO4 tetrahedra, corners with six equivalent CuO4 tetrahedra, and edges with two equivalent MnO6 octahedra. There are two shorter (2.20 Å) and four longer (2.21 Å) Mn–O bond lengths. Cu1+ is bonded to four O2- atoms to form distorted CuO4 tetrahedra that share corners with six equivalent MnO6 octahedra, corners with two equivalent VO4 tetrahedra, and an edgeedge with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 68–74°. There are two shorter (1.93 Å) and two longer (2.27 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+, one Mn2+, and one Cu1+ atom. In the second O2- site, O2- is bonded to one V5+, two equivalent Mn2+, and one Cu1+ atom to form a mixture of distorted edge and corner-sharing OMn2VCu tetrahedra.

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Materials Data on NdIn5Rh by Materials Project

NdRhIn5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Nd is bonded to twelve In atoms to form NdIn12 cuboctahedra that share corners with four equivalent NdIn12 cuboctahedra, faces with four equivalent NdIn12 cuboctahedra, and faces with four equivalent InNd4In8 cuboctahedra. There are eight shorter (3.32 Å) and four longer (3.35 Å) Nd–In bond lengths. Rh is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Rh–In bond lengths are 2.81 Å. There are two inequivalent In sites. In the first In site, In is bonded to four equivalent Nd and eight equivalent In atoms to form distorted InNd4In8 cuboctahedra that share corners with four equivalent InNd4In8 cuboctahedra, faces with four equivalent NdIn12 cuboctahedra, and faces with four equivalent InNd4In8 cuboctahedra. All In–In bond lengths are 3.32 Å. In the second In site, In is bonded in a 4-coordinate geometry to two equivalent Nd, two equivalent Rh, and two equivalent In atoms.

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