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Materials Data on Ba2Zr6BCl17 by Materials Project

Ba2Zr6BCl17 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are four shorter (3.15 Å) and four longer (3.60 Å) Ba–Cl bond lengths. There are two inequivalent Zr+2.67+ sites. In the first Zr+2.67+ site, Zr+2.67+ is bonded to one B3- and five Cl1- atoms to form a mixture of corner and edge-sharing ZrBCl5 octahedra. The corner-sharing octahedral tilt angles are 0°. The Zr–B bond length is 2.34 Å. There are four shorter (2.59 Å) and one longer (2.67 Å) Zr–Cl bond lengths. In the second Zr+2.67+ site, Zr+2.67+ is bonded to one B3- and five Cl1- atoms to form a mixture of corner and edge-sharing ZrBCl5 octahedra. The corner-sharing octahedral tilt angles are 0°. The Zr–B bond length is 2.31 Å. There are a spread of Zr–Cl bond distances ranging from 2.56–2.72 Å. B3- is bonded in an octahedral geometry to six Zr+2.67+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Zr+2.67+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ba2+ and one Zr+2.67+ atom. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Ba2+ and two Zr+2.67+ atoms. In the fourth Cl1- site, Cl1- is bonded in a linear geometry to two equivalent Zr+2.67+ atoms.

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Materials Data on Zr3Al3C5 by Materials Project

Zr3Al3C5 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are three inequivalent Zr+3.67+ sites. In the first Zr+3.67+ site, Zr+3.67+ is bonded to six C4- atoms to form ZrC6 octahedra that share corners with three equivalent ZrC6 octahedra, corners with three equivalent AlC4 tetrahedra, edges with nine ZrC6 octahedra, and edges with three equivalent AlC4 tetrahedra. The corner-sharing octahedral tilt angles are 3°. There are three shorter (2.32 Å) and three longer (2.50 Å) Zr–C bond lengths. In the second Zr+3.67+ site, Zr+3.67+ is bonded to six C4- atoms to form ZrC6 octahedra that share corners with three equivalent ZrC6 octahedra, corners with three equivalent AlC4 tetrahedra, edges with nine ZrC6 octahedra, and edges with three equivalent AlC4 tetrahedra. The corner-sharing octahedral tilt angles are 3°. There are three shorter (2.31 Å) and three longer (2.50 Å) Zr–C bond lengths. In the third Zr+3.67+ site, Zr+3.67+ is bonded to six C4- atoms to form a mixture of edge and corner-sharing ZrC6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Zr–C bond lengths are 2.39 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a trigonal planar geometry to three equivalent C4- atoms. All Al–C bond lengths are 1.94 Å. In the second Al3+ site, Al3+ is bonded to four C4- atoms to form AlC4 tetrahedra that share corners with three equivalent ZrC6 octahedra, corners with seven AlC4 tetrahedra, and edges with three equivalent ZrC6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are one shorter (2.02 Å) and three longer (2.06 Å) Al–C bond lengths. In the third Al3+ site, Al3+ is bonded to four C4- atoms to form AlC4 tetrahedra that share corners with three equivalent ZrC6 octahedra, corners with seven AlC4 tetrahedra, and edges with three equivalent ZrC6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are one shorter (2.02 Å) and three longer (2.06 Å) Al–C bond lengths. There are five inequivalent C4- sites. In the first C4- site, C4- is bonded to six Zr+3.67+ atoms to form a mixture of edge and corner-sharing CZr6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second C4- site, C4- is bonded to six Zr+3.67+ atoms to form a mixture of edge and corner-sharing CZr6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third C4- site, C4- is bonded in a 6-coordinate geometry to three equivalent Zr+3.67+ and three equivalent Al3+ atoms. In the fourth C4- site, C4- is bonded in a 6-coordinate geometry to three equivalent Zr+3.67+ and three equivalent Al3+ atoms. In the fifth C4- site, C4- is bonded to five Al3+ atoms to form corner-sharing CAl5 trigonal bipyramids.

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Materials Data on K(Zr3I7)2 by Materials Project

K(Zr3I7)2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. K1+ is bonded in an octahedral geometry to six Zr+2.17+ atoms. There are two shorter (2.82 Å) and four longer (2.88 Å) K–Zr bond lengths. There are two inequivalent Zr+2.17+ sites. In the first Zr+2.17+ site, Zr+2.17+ is bonded to one K1+ and five I1- atoms to form a mixture of corner and edge-sharing ZrKI5 octahedra. The corner-sharing octahedra tilt angles range from 0–48°. There are a spread of Zr–I bond distances ranging from 2.91–3.05 Å. In the second Zr+2.17+ site, Zr+2.17+ is bonded to one K1+ and five I1- atoms to form a mixture of corner and edge-sharing ZrKI5 octahedra. The corner-sharing octahedra tilt angles range from 0–48°. There are a spread of Zr–I bond distances ranging from 2.93–3.13 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted bent 120 degrees geometry to two equivalent Zr+2.17+ atoms. In the second I1- site, I1- is bonded in a distorted T-shaped geometry to three Zr+2.17+ atoms. In the third I1- site, I1- is bonded in an L-shaped geometry to two Zr+2.17+ atoms. In the fourth I1- site, I1- is bonded in an L-shaped geometry to two equivalent Zr+2.17+ atoms. In the fifth I1- site, I1- is bonded in an L-shaped geometry to two Zr+2.17+ atoms.

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Materials Data on Zr5AlNi4 by Materials Project

Zr5Ni4Al crystallizes in the tetragonal P4_2/m space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 8-coordinate geometry to six equivalent Ni and two equivalent Al atoms. There are a spread of Zr–Ni bond distances ranging from 2.67–2.79 Å. Both Zr–Al bond lengths are 3.01 Å. In the second Zr site, Zr is bonded in a rectangular see-saw-like geometry to four equivalent Ni atoms. All Zr–Ni bond lengths are 2.79 Å. In the third Zr site, Zr is bonded in a 8-coordinate geometry to six equivalent Ni and two equivalent Al atoms. There are a spread of Zr–Ni bond distances ranging from 2.66–2.76 Å. Both Zr–Al bond lengths are 3.00 Å. Ni is bonded in a 9-coordinate geometry to seven Zr, one Ni, and one Al atom. The Ni–Ni bond length is 2.58 Å. The Ni–Al bond length is 2.89 Å. Al is bonded to eight Zr and four equivalent Ni atoms to form face-sharing AlZr8Ni4 cuboctahedra.

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Materials Data on Zr5Sn by Materials Project

Zr5Sn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded to nine Zr and three equivalent Sn atoms to form distorted ZrZr9Sn3 cuboctahedra that share corners with nine equivalent ZrZr9Sn3 cuboctahedra, corners with nine equivalent SnZr12 cuboctahedra, edges with eighteen ZrZr9Sn3 cuboctahedra, faces with three equivalent SnZr12 cuboctahedra, and faces with seventeen ZrZr9Sn3 cuboctahedra. There are six shorter (3.19 Å) and three longer (3.21 Å) Zr–Zr bond lengths. All Zr–Sn bond lengths are 3.21 Å. In the second Zr site, Zr is bonded to ten Zr and two equivalent Sn atoms to form distorted ZrZr10Sn2 cuboctahedra that share corners with eighteen equivalent ZrZr10Sn2 cuboctahedra, edges with four equivalent SnZr12 cuboctahedra, edges with fourteen ZrZr9Sn3 cuboctahedra, faces with four equivalent SnZr12 cuboctahedra, and faces with sixteen ZrZr9Sn3 cuboctahedra. There are two shorter (3.11 Å) and four longer (3.26 Å) Zr–Zr bond lengths. Both Zr–Sn bond lengths are 3.14 Å. Sn is bonded to twelve Zr atoms to form SnZr12 cuboctahedra that share corners with eighteen equivalent ZrZr9Sn3 cuboctahedra, edges with six equivalent SnZr12 cuboctahedra, edges with twelve equivalent ZrZr10Sn2 cuboctahedra, faces with two equivalent SnZr12 cuboctahedra, and faces with eighteen ZrZr9Sn3 cuboctahedra.

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Materials Data on Zr6Ni2O by Materials Project

Zr6Ni2O crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Zr6Ni2O sheet oriented in the (0, 0, 1) direction. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 2-coordinate geometry to two equivalent Ni atoms. Both Zr–Ni bond lengths are 2.64 Å. In the second Zr site, Zr is bonded in a distorted L-shaped geometry to two equivalent Ni and two equivalent O atoms. Both Zr–Ni bond lengths are 2.65 Å. Both Zr–O bond lengths are 2.27 Å. In the third Zr site, Zr is bonded in a distorted single-bond geometry to two equivalent Ni and one O atom. Both Zr–Ni bond lengths are 2.65 Å. The Zr–O bond length is 2.34 Å. Ni is bonded in a 6-coordinate geometry to six Zr atoms. O is bonded to six Zr atoms to form edge-sharing OZr6 octahedra.

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Materials Data on ZrSn by Materials Project

ZrSn crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to five Zr and seven Sn atoms. There are a spread of Zr–Zr bond distances ranging from 3.00–3.31 Å. There are a spread of Zr–Sn bond distances ranging from 2.98–3.28 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to four equivalent Zr and six Sn atoms. There are a spread of Zr–Sn bond distances ranging from 3.05–3.23 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted hexagonal planar geometry to six Zr atoms. In the second Sn site, Sn is bonded in a 7-coordinate geometry to seven Zr atoms. In the third Sn site, Sn is bonded in a 6-coordinate geometry to six Zr atoms.

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Materials Data on Zr6Co(SnH5)2 by Materials Project

Zr6Co(SnH5)2 crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 7-coordinate geometry to two equivalent Sn and seven H atoms. Both Zr–Sn bond lengths are 3.10 Å. There are a spread of Zr–H bond distances ranging from 2.08–2.18 Å. In the second Zr site, Zr is bonded in a 5-coordinate geometry to four equivalent Sn and five H atoms. There are two shorter (3.07 Å) and two longer (3.21 Å) Zr–Sn bond lengths. There are a spread of Zr–H bond distances ranging from 2.08–2.15 Å. Co is bonded to five H atoms to form corner-sharing CoH5 trigonal bipyramids. There is three shorter (1.66 Å) and two longer (1.84 Å) Co–H bond length. Sn is bonded in a 10-coordinate geometry to nine Zr and one Sn atom. The Sn–Sn bond length is 3.07 Å. There are four inequivalent H sites. In the first H site, H is bonded to three equivalent Zr and two equivalent Co atoms to form HZr3Co2 trigonal bipyramids that share corners with six equivalent HZr4 tetrahedra, corners with two equivalent HZr3Co2 trigonal bipyramids, and edges with nine HZr4 tetrahedra. In the second H site, H is bonded to four Zr atoms to form HZr4 tetrahedra that share corners with ten HZr4 tetrahedra, edges with four HZr4 tetrahedra, and an edgeedge with one HZr3Co2 trigonal bipyramid. In the third H site, H is bonded to four Zr atoms to form HZr4 tetrahedra that share corners with twelve HZr4 tetrahedra, corners with two equivalent HZr3Co2 trigonal bipyramids, and edges with three HZr4 tetrahedra. In the fourth H site, H is bonded to three Zr and one Co atom to form distorted HZr3Co tetrahedra that share corners with ten HZr4 tetrahedra, edges with three HZr4 tetrahedra, and edges with two equivalent HZr3Co2 trigonal bipyramids.

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Materials Data on Zr6Ga2CoH10 by Materials Project

Zr6CoGa2H10 crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 7-coordinate geometry to two equivalent Ga and seven H atoms. Both Zr–Ga bond lengths are 3.04 Å. There are a spread of Zr–H bond distances ranging from 2.09–2.20 Å. In the second Zr site, Zr is bonded in a 5-coordinate geometry to four equivalent Ga and five H atoms. There are two shorter (3.06 Å) and two longer (3.12 Å) Zr–Ga bond lengths. There are a spread of Zr–H bond distances ranging from 2.04–2.11 Å. Co is bonded to five H atoms to form corner-sharing CoH5 trigonal bipyramids. There is three shorter (1.69 Å) and two longer (1.80 Å) Co–H bond length. Ga is bonded in a 10-coordinate geometry to nine Zr and one Ga atom. The Ga–Ga bond length is 2.86 Å. There are four inequivalent H sites. In the first H site, H is bonded to three equivalent Zr and two equivalent Co atoms to form HZr3Co2 trigonal bipyramids that share corners with six equivalent HZr4 tetrahedra, corners with two equivalent HZr3Co2 trigonal bipyramids, and edges with nine HZr4 tetrahedra. In the second H site, H is bonded to four Zr atoms to form HZr4 tetrahedra that share corners with ten HZr4 tetrahedra, edges with four HZr4 tetrahedra, and an edgeedge with one HZr3Co2 trigonal bipyramid. In the third H site, H is bonded to four Zr atoms to form HZr4 tetrahedra that share corners with twelve HZr4 tetrahedra, corners with two equivalent HZr3Co2 trigonal bipyramids, and edges with three HZr4 tetrahedra. In the fourth H site, H is bonded to three Zr and one Co atom to form HZr3Co tetrahedra that share corners with ten HZr4 tetrahedra, edges with three HZr4 tetrahedra, and edges with two equivalent HZr3Co2 trigonal bipyramids.

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Materials Data on YZr2Co9 by Materials Project

YZr2Co9 is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to four Zr and twelve Co atoms. There are three shorter (3.11 Å) and one longer (3.35 Å) Y–Zr bond lengths. There are a spread of Y–Co bond distances ranging from 2.81–3.05 Å. There are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 9-coordinate geometry to three equivalent Y and twelve Co atoms. There are a spread of Zr–Co bond distances ranging from 2.77–3.11 Å. In the second Zr site, Zr is bonded in a distorted hexagonal planar geometry to one Y and eighteen Co atoms. There are a spread of Zr–Co bond distances ranging from 2.80–3.11 Å. There are five inequivalent Co sites. In the first Co site, Co is bonded to two equivalent Y, three Zr, and seven Co atoms to form distorted CoY2Zr3Co7 cuboctahedra that share corners with twenty-one CoY2Zr3Co7 cuboctahedra, edges with twelve CoZr3Co6 cuboctahedra, and faces with sixteen CoY2Zr3Co7 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.39–2.50 Å. In the second Co site, Co is bonded to one Y, four Zr, and seven Co atoms to form distorted CoYZr4Co7 cuboctahedra that share corners with twenty-one CoY2Zr3Co7 cuboctahedra, edges with twelve CoZr3Co6 cuboctahedra, and faces with sixteen CoY2Zr3Co7 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.39–2.47 Å. In the third Co site, Co is bonded to three equivalent Zr and six Co atoms to form a mixture of distorted edge, corner, and face-sharing CoZr3Co6 cuboctahedra. In the fourth Co site, Co is bonded to three equivalent Zr and six Co atoms to form a mixture of distorted edge, corner, and face-sharing CoZr3Co6 cuboctahedra. In the fifth Co site, Co is bonded to three equivalent Y, three equivalent Zr, and six Co atoms to form CoY3Zr3Co6 cuboctahedra that share corners with eighteen CoY2Zr3Co7 cuboctahedra, edges with six equivalent CoY3Zr3Co6 cuboctahedra, and faces with twenty CoY2Zr3Co7 cuboctahedra.

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Materials Data on Zr4NiMo by Materials Project

Zr4MoNi crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to three equivalent Mo and three equivalent Ni atoms. All Zr–Mo bond lengths are 3.08 Å. All Zr–Ni bond lengths are 2.63 Å. In the second Zr site, Zr is bonded in a 2-coordinate geometry to two equivalent Mo and two equivalent Ni atoms. Both Zr–Mo bond lengths are 3.06 Å. Both Zr–Ni bond lengths are 2.61 Å. In the third Zr site, Zr is bonded in a 2-coordinate geometry to two equivalent Mo atoms. Both Zr–Mo bond lengths are 2.96 Å. Mo is bonded in a 12-coordinate geometry to nine Zr and three equivalent Mo atoms. All Mo–Mo bond lengths are 2.91 Å. Ni is bonded in a 6-coordinate geometry to six Zr atoms.

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Materials Data on Zr5Sc5Ga6 by Materials Project

Sc5Zr5Ga6 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 6-coordinate geometry to six Ga atoms. There are a spread of Sc–Ga bond distances ranging from 2.86–2.89 Å. In the second Sc site, Sc is bonded in a 5-coordinate geometry to five Ga atoms. There are a spread of Sc–Ga bond distances ranging from 2.80–3.20 Å. There are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 3-coordinate geometry to five Ga atoms. There are a spread of Zr–Ga bond distances ranging from 2.78–3.20 Å. In the second Zr site, Zr is bonded in a 5-coordinate geometry to five Ga atoms. There are a spread of Zr–Ga bond distances ranging from 2.80–3.19 Å. In the third Zr site, Zr is bonded in a 5-coordinate geometry to five Ga atoms. There are a spread of Zr–Ga bond distances ranging from 2.80–3.21 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to five Sc and four Zr atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to five Sc and four Zr atoms. In the third Ga site, Ga is bonded in a 9-coordinate geometry to six Sc and three Zr atoms. In the fourth Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Sc and five Zr atoms.

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Materials Data on Zr6P2O by Materials Project

Zr6P2O crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 2-coordinate geometry to three equivalent P and two equivalent O atoms. There are two shorter (2.69 Å) and one longer (2.87 Å) Zr–P bond lengths. Both Zr–O bond lengths are 2.35 Å. In the second Zr site, Zr is bonded in a distorted trigonal non-coplanar geometry to three equivalent P atoms. There are two shorter (2.67 Å) and one longer (2.83 Å) Zr–P bond lengths. In the third Zr site, Zr is bonded in a distorted single-bond geometry to two equivalent P and one O atom. Both Zr–P bond lengths are 2.72 Å. The Zr–O bond length is 2.27 Å. P is bonded in a 8-coordinate geometry to eight Zr atoms. O is bonded to six Zr atoms to form edge-sharing OZr6 octahedra.

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Materials Data on Zr2Mn12GaSn11 by Materials Project

Zr2Mn12GaSn11 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded to three equivalent Ga and five Sn atoms to form distorted ZrGa3Sn5 hexagonal bipyramids that share corners with three equivalent GaZr3Mn6Sn3 cuboctahedra, corners with three equivalent SnZr3Mn6Ga3 cuboctahedra, edges with three equivalent GaZr3Mn6Sn3 cuboctahedra, edges with three equivalent SnZr3Mn6Ga3 cuboctahedra, and edges with six equivalent ZrGa3Sn5 hexagonal bipyramids. There are one shorter (3.10 Å) and two longer (3.11 Å) Zr–Ga bond lengths. There are a spread of Zr–Sn bond distances ranging from 2.92–3.11 Å. In the second Zr site, Zr is bonded to eight Sn atoms to form edge-sharing ZrSn8 hexagonal bipyramids. There are a spread of Zr–Sn bond distances ranging from 2.95–3.11 Å. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded in a 12-coordinate geometry to one Ga and five Sn atoms. The Mn–Ga bond length is 2.63 Å. There are a spread of Mn–Sn bond distances ranging from 2.67–2.80 Å. In the second Mn site, Mn is bonded in a 12-coordinate geometry to six Sn atoms. There are a spread of Mn–Sn bond distances ranging from 2.71–2.78 Å. In the third Mn site, Mn is bonded in a 12-coordinate geometry to one Ga and five Sn atoms. The Mn–Ga bond length is 2.63 Å. There are a spread of Mn–Sn bond distances ranging from 2.67–2.80 Å. In the fourth Mn site, Mn is bonded in a 12-coordinate geometry to six Sn atoms. There are a spread of Mn–Sn bond distances ranging from 2.71–2.79 Å. Ga is bonded to three equivalent Zr, six Mn, and three equivalent Sn atoms to form distorted GaZr3Mn6Sn3 cuboctahedra that share corners with three equivalent SnZr3Mn6Ga3 cuboctahedra, corners with three equivalent ZrGa3Sn5 hexagonal bipyramids, edges with six equivalent GaZr3Mn6Sn3 cuboctahedra, edges with three equivalent ZrGa3Sn5 hexagonal bipyramids, and faces with three equivalent SnZr3Mn6Ga3 cuboctahedra. There are one shorter (3.10 Å) and two longer (3.11 Å) Ga–Sn bond lengths. There are seven inequivalent Sn sites. In the first Sn site, Sn is bonded in a 6-coordinate geometry to six Mn atoms. In the second Sn site, Sn is bonded in a 6-coordinate geometry to six Mn atoms. In the third Sn site, Sn is bonded in a 12-coordinate geometry to three equivalent Zr and six Mn atoms. In the fourth Sn site, Sn is bonded to three equivalent Zr, six Mn, and three equivalent Ga atoms to form distorted SnZr3Mn6Ga3 cuboctahedra that share corners with three equivalent GaZr3Mn6Sn3 cuboctahedra, corners with three equivalent ZrGa3Sn5 hexagonal bipyramids, edges with six equivalent SnZr3Mn6Ga3 cuboctahedra, edges with three equivalent ZrGa3Sn5 hexagonal bipyramids, and faces with three equivalent GaZr3Mn6Sn3 cuboctahedra. In the fifth Sn site, Sn is bonded in a 12-coordinate geometry to three equivalent Zr and six Mn atoms. In the sixth Sn site, Sn is bonded in a 7-coordinate geometry to one Zr and six Mn atoms. In the seventh Sn site, Sn is bonded in a 7-coordinate geometry to one Zr and six Mn atoms.

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Materials Data on Zr6Al2FeH10 by Materials Project

Zr6FeAl2H10 crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 7-coordinate geometry to two equivalent Al and seven H atoms. Both Zr–Al bond lengths are 3.08 Å. There are a spread of Zr–H bond distances ranging from 2.09–2.21 Å. In the second Zr site, Zr is bonded in a 5-coordinate geometry to four equivalent Al and five H atoms. There are two shorter (3.06 Å) and two longer (3.14 Å) Zr–Al bond lengths. There are a spread of Zr–H bond distances ranging from 2.05–2.16 Å. Fe is bonded to five H atoms to form corner-sharing FeH5 trigonal bipyramids. There is three shorter (1.66 Å) and two longer (1.79 Å) Fe–H bond length. Al is bonded in a 10-coordinate geometry to nine Zr and one Al atom. The Al–Al bond length is 2.83 Å. There are four inequivalent H sites. In the first H site, H is bonded to three equivalent Zr and two equivalent Fe atoms to form HZr3Fe2 trigonal bipyramids that share corners with six equivalent HZr4 tetrahedra, corners with two equivalent HZr3Fe2 trigonal bipyramids, and edges with nine HZr4 tetrahedra. In the second H site, H is bonded to four Zr atoms to form HZr4 tetrahedra that share corners with ten HZr4 tetrahedra, edges with four HZr4 tetrahedra, and an edgeedge with one HZr3Fe2 trigonal bipyramid. In the third H site, H is bonded to four Zr atoms to form HZr4 tetrahedra that share corners with twelve HZr4 tetrahedra, corners with two equivalent HZr3Fe2 trigonal bipyramids, and edges with three HZr4 tetrahedra. In the fourth H site, H is bonded to three Zr and one Fe atom to form distorted HZr3Fe tetrahedra that share corners with ten HZr4 tetrahedra, edges with three HZr4 tetrahedra, and edges with two equivalent HZr3Fe2 trigonal bipyramids.

36 MATERIALS SCIENCE↗
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Materials Data on Cs3Zr7MnCl20 by Materials Project

Cs3Zr7MnCl20 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with four equivalent CsCl12 cuboctahedra, corners with six equivalent ZrMnCl5 octahedra, edges with four equivalent CsCl12 cuboctahedra, edges with two equivalent ZrMnCl5 octahedra, edges with two equivalent ZrCl5 trigonal bipyramids, and faces with two equivalent ZrMnCl5 octahedra. The corner-sharing octahedra tilt angles range from 16–46°. There are a spread of Cs–Cl bond distances ranging from 3.69–4.03 Å. There are two inequivalent Zr+2.14+ sites. In the first Zr+2.14+ site, Zr+2.14+ is bonded to one Mn2+ and five Cl1- atoms to form ZrMnCl5 octahedra that share corners with three equivalent CsCl12 cuboctahedra, corners with two equivalent ZrMnCl5 octahedra, an edgeedge with one CsCl12 cuboctahedra, edges with four equivalent ZrMnCl5 octahedra, and a faceface with one CsCl12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–45°. The Zr–Mn bond length is 2.44 Å. There are a spread of Zr–Cl bond distances ranging from 2.59–2.84 Å. In the second Zr+2.14+ site, Zr+2.14+ is bonded to five Cl1- atoms to form ZrCl5 trigonal bipyramids that share edges with six equivalent CsCl12 cuboctahedra. There are three shorter (2.40 Å) and two longer (2.48 Å) Zr–Cl bond lengths. Mn2+ is bonded in an octahedral geometry to six equivalent Zr+2.14+ atoms. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Zr+2.14+ atom. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Cs1+ and two equivalent Zr+2.14+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Zr+2.14+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Cs1+ and two equivalent Zr+2.14+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two equivalent Zr+2.14+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr3(MnGa3)2 by Materials Project

Zr3(MnGa3)2 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 11-coordinate geometry to two equivalent Mn and nine Ga atoms. Both Zr–Mn bond lengths are 3.01 Å. There are a spread of Zr–Ga bond distances ranging from 2.82–3.02 Å. In the second Zr site, Zr is bonded in a 7-coordinate geometry to four equivalent Mn and seven Ga atoms. All Zr–Mn bond lengths are 3.08 Å. There are a spread of Zr–Ga bond distances ranging from 2.72–2.96 Å. Mn is bonded to four Zr, two equivalent Mn, and six Ga atoms to form a mixture of distorted face, edge, and corner-sharing MnZr4Mn2Ga6 cuboctahedra. Both Mn–Mn bond lengths are 2.70 Å. There are a spread of Mn–Ga bond distances ranging from 2.51–2.77 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four Zr, two equivalent Mn, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.62 Å. In the second Ga site, Ga is bonded in a 1-coordinate geometry to three Zr, four equivalent Mn, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.82 Å. In the third Ga site, Ga is bonded in a 12-coordinate geometry to four Zr and four equivalent Mn atoms. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to five Zr and five Ga atoms. There are one shorter (2.59 Å) and one longer (2.81 Å) Ga–Ga bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr6Fe2O by Materials Project

Zr6Fe2O crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 3-coordinate geometry to three equivalent Fe atoms. There are two shorter (2.89 Å) and one longer (2.98 Å) Zr–Fe bond lengths. In the second Zr site, Zr is bonded in a distorted L-shaped geometry to three equivalent Fe and two equivalent O atoms. There are two shorter (2.88 Å) and one longer (2.97 Å) Zr–Fe bond lengths. Both Zr–O bond lengths are 2.29 Å. In the third Zr site, Zr is bonded in a distorted single-bond geometry to two equivalent Fe and one O atom. Both Zr–Fe bond lengths are 2.81 Å. The Zr–O bond length is 2.34 Å. Fe is bonded in a 8-coordinate geometry to eight Zr atoms. O is bonded to six Zr atoms to form edge-sharing OZr6 octahedra.

36 MATERIALS SCIENCE↗