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DOE OSTI2020

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.

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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.

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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.

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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.

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Materials Data on Zr5Co4Ni by Materials Project

Zr5Co4Ni is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a body-centered cubic geometry to four equivalent Co and four equivalent Ni atoms. All Zr–Co bond lengths are 2.79 Å. All Zr–Ni bond lengths are 2.79 Å. In the second Zr site, Zr is bonded in a body-centered cubic geometry to eight Co atoms. There are four shorter (2.78 Å) and four longer (2.79 Å) Zr–Co bond lengths. In the third Zr site, Zr is bonded in a body-centered cubic geometry to eight equivalent Co atoms. All Zr–Co bond lengths are 2.78 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a body-centered cubic geometry to eight Zr atoms. In the second Co site, Co is bonded in a body-centered cubic geometry to eight Zr atoms. Ni is bonded in a body-centered cubic geometry to eight equivalent Zr atoms.

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Materials Data on Zr6Ga2FeH10 by Materials Project

Zr6FeGa2H10 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 3.05 Å. There are a spread of Zr–H bond distances ranging from 2.08–2.19 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 (3.04 Å) and two longer (3.12 Å) Zr–Ga bond lengths. There are a spread of Zr–H bond distances ranging from 2.04–2.13 Å. Fe is bonded to five H atoms to form corner-sharing FeH5 trigonal bipyramids. There is three shorter (1.67 Å) and two longer (1.79 Å) Fe–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 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.

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Materials Data on Zr6Ga2NiH10 by Materials Project

Zr6NiGa2H10 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 3.01 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 Ga and five H atoms. There are two shorter (3.05 Å) and two longer (3.13 Å) Zr–Ga bond lengths. There are a spread of Zr–H bond distances ranging from 2.06–2.09 Å. Ni is bonded to five H atoms to form corner-sharing NiH5 trigonal bipyramids. There is three shorter (1.69 Å) and two longer (1.81 Å) Ni–H bond length. Ga is bonded in a 10-coordinate geometry to nine Zr and one Ga atom. The Ga–Ga bond length is 2.93 Å. There are four inequivalent H sites. In the first H site, H is bonded to three equivalent Zr and two equivalent Ni atoms to form HZr3Ni2 trigonal bipyramids that share corners with six equivalent HZr4 tetrahedra, corners with two equivalent HZr3Ni2 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 HZr3Ni2 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 HZr3Ni2 trigonal bipyramids, and edges with three HZr4 tetrahedra. In the fourth H site, H is bonded to three Zr and one Ni atom to form HZr3Ni tetrahedra that share corners with ten HZr4 tetrahedra, edges with three HZr4 tetrahedra, and edges with two equivalent HZr3Ni2 trigonal bipyramids.

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Materials Data on Li2Zr6MnCl15 by Materials Project

Li2Zr6MnCl15 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Li is bonded to six Cl atoms to form LiCl6 octahedra that share corners with two equivalent LiCl6 octahedra, corners with four equivalent ZrMnCl5 octahedra, and edges with four equivalent ZrMnCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.61 Å) and four longer (2.70 Å) Li–Cl bond lengths. There are two inequivalent Zr sites. In the first Zr site, Zr is bonded to one Mn and five Cl atoms to form ZrMnCl5 octahedra that share corners with two equivalent ZrMnCl5 octahedra, corners with four equivalent LiCl6 octahedra, and edges with four equivalent ZrMnCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. The Zr–Mn bond length is 2.46 Å. There are four shorter (2.62 Å) and one longer (2.76 Å) Zr–Cl bond lengths. In the second Zr site, Zr is bonded to one Mn and five Cl atoms to form ZrMnCl5 octahedra that share corners with two equivalent ZrMnCl5 octahedra, edges with two equivalent LiCl6 octahedra, and edges with four ZrMnCl5 octahedra. The corner-sharing octahedral tilt angles are 0°. The Zr–Mn bond length is 2.42 Å. There are four shorter (2.57 Å) and one longer (2.90 Å) Zr–Cl bond lengths. Mn is bonded in an octahedral geometry to six Zr atoms. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a linear geometry to two equivalent Zr atoms. In the second Cl site, Cl is bonded in a square co-planar geometry to two equivalent Li and two equivalent Zr atoms. In the third Cl site, Cl is bonded in an L-shaped geometry to two equivalent Zr atoms. In the fourth Cl site, Cl is bonded in a T-shaped geometry to one Li and two Zr atoms.

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Materials Data on Hf5Zr5Ga6 by Materials Project

Hf5Zr5Ga6 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 6-coordinate geometry to six Ga atoms. There are a spread of Hf–Ga bond distances ranging from 2.86–2.88 Å. In the second Hf site, Hf is bonded in a 5-coordinate geometry to five Ga atoms. There are a spread of Hf–Ga bond distances ranging from 2.76–3.10 Å. There are three inequivalent Zr sites. In the first 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 2.77–3.11 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 2.76–3.11 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 2.76–3.11 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to five Hf and four Zr atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to five Hf and four Zr atoms. In the third Ga site, Ga is bonded in a 9-coordinate geometry to six Hf and three Zr atoms. In the fourth Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Hf and five Zr atoms.

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Materials Data on Zr2Cr2F3 by Materials Project

Zr2Cr2F3 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one Zr2Cr2F3 sheet oriented in the (2, 0, -1) direction. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a bent 120 degrees geometry to two F atoms. There are one shorter (2.11 Å) and one longer (2.12 Å) Zr–F bond lengths. In the second Zr site, Zr is bonded in a 2-coordinate geometry to three F atoms. There are a spread of Zr–F bond distances ranging from 2.16–2.48 Å. In the third Zr site, Zr is bonded in a 3-coordinate geometry to two equivalent F atoms. Both Zr–F bond lengths are 2.45 Å. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded in a linear geometry to two F atoms. Both Cr–F bond lengths are 2.02 Å. In the second Cr site, Cr is bonded in a single-bond geometry to one F atom. The Cr–F bond length is 2.11 Å. In the third Cr site, Cr is bonded in a 2-coordinate geometry to three F atoms. There are two shorter (2.38 Å) and one longer (2.62 Å) Cr–F bond lengths. There are four inequivalent F sites. In the first F site, F is bonded in a 4-coordinate geometry to three Zr and one Cr atom. In the second F site, F is bonded in a distorted trigonal planar geometry to one Zr and two Cr atoms. In the third F site, F is bonded in a distorted trigonal non-coplanar geometry to two Zr and one Cr atom. In the fourth F site, F is bonded in a bent 120 degrees geometry to one Zr and one Cr atom.

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Materials Data on Zr9NiMo4O3 by Materials Project

Zr9Mo4NiO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 2-coordinate geometry to four Mo, one Ni, and two equivalent O atoms. There are a spread of Zr–Mo bond distances ranging from 3.01–3.18 Å. The Zr–Ni bond length is 2.61 Å. Both Zr–O bond lengths are 2.34 Å. In the second Zr site, Zr is bonded in a distorted bent 150 degrees geometry to two equivalent Mo and two equivalent O atoms. Both Zr–Mo bond lengths are 2.96 Å. Both Zr–O bond lengths are 2.27 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded to eight Zr and four Mo atoms to form distorted MoZr8Mo4 cuboctahedra that share corners with four equivalent MoZr8Mo4 cuboctahedra, corners with four equivalent OZr6 octahedra, faces with eight MoZr6Mo6 cuboctahedra, and faces with four equivalent OZr6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are two shorter (2.73 Å) and two longer (2.85 Å) Mo–Mo bond lengths. In the second Mo site, Mo is bonded to six equivalent Zr and six equivalent Mo atoms to form MoZr6Mo6 cuboctahedra that share edges with six equivalent OZr6 octahedra and faces with eight MoZr6Mo6 cuboctahedra. Ni is bonded in a 6-coordinate geometry to six equivalent Zr atoms. O is bonded to six Zr atoms to form OZr6 octahedra that share corners with four equivalent MoZr8Mo4 cuboctahedra, corners with six equivalent OZr6 octahedra, edges with two equivalent MoZr6Mo6 cuboctahedra, and faces with four equivalent MoZr8Mo4 cuboctahedra. The corner-sharing octahedra tilt angles range from 32–42°.

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Materials Data on Zr3TiCu2 by Materials Project

Zr3TiCu2 crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one Zr3TiCu2 sheet oriented in the (0, 0, 1) direction. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to four equivalent Cu atoms. All Zr–Cu bond lengths are 2.86 Å. In the second Zr site, Zr is bonded in a distorted body-centered cubic geometry to four equivalent Ti and four equivalent Cu atoms. All Zr–Ti bond lengths are 2.99 Å. All Zr–Cu bond lengths are 2.90 Å. In the third Zr site, Zr is bonded in a 4-coordinate geometry to four equivalent Cu atoms. All Zr–Cu bond lengths are 2.93 Å. Ti is bonded in a distorted body-centered cubic geometry to four equivalent Zr and four equivalent Cu atoms. All Ti–Cu bond lengths are 2.67 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a distorted body-centered cubic geometry to four equivalent Zr and four equivalent Ti atoms. In the second Cu site, Cu is bonded in a body-centered cubic geometry to eight Zr atoms.

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Materials Data on Zr3(CrGa3)2 by Materials Project

Zr3(CrGa3)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 Cr and nine Ga atoms. Both Zr–Cr bond lengths are 3.02 Å. There are a spread of Zr–Ga bond distances ranging from 2.84–3.05 Å. In the second Zr site, Zr is bonded in a 7-coordinate geometry to four equivalent Cr and seven Ga atoms. All Zr–Cr bond lengths are 3.08 Å. There are a spread of Zr–Ga bond distances ranging from 2.72–2.93 Å. Cr is bonded to four Zr, two equivalent Cr, and six Ga atoms to form a mixture of distorted edge, face, and corner-sharing CrZr4Cr2Ga6 cuboctahedra. Both Cr–Cr bond lengths are 2.68 Å. There are a spread of Cr–Ga bond distances ranging from 2.52–2.78 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 Cr, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.64 Å. In the second Ga site, Ga is bonded in a 1-coordinate geometry to three Zr, four equivalent Cr, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.84 Å. In the third Ga site, Ga is bonded in a 12-coordinate geometry to four Zr and four equivalent Cr 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 (2.57 Å) and one longer (2.79 Å) Ga–Ga bond lengths.

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Materials Data on Zr5Re24 by Materials Project

Zr5Re24 crystallizes in the cubic I-43m 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 four equivalent Zr and twelve equivalent Re atoms. All Zr–Zr bond lengths are 3.15 Å. All Zr–Re bond lengths are 3.07 Å. In the second Zr site, Zr is bonded in a 3-coordinate geometry to one Zr and fifteen Re atoms. There are a spread of Zr–Re bond distances ranging from 2.80–3.25 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded in a 1-coordinate geometry to two equivalent Zr and eleven Re atoms. There are a spread of Re–Re bond distances ranging from 2.55–2.94 Å. In the second Re site, Re is bonded to four Zr and eight Re atoms to form a mixture of distorted face, edge, and corner-sharing ReZr4Re8 cuboctahedra. There are one shorter (2.53 Å) and two longer (2.70 Å) Re–Re bond lengths.

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Materials Data on Zr2Cr30P19 by Materials Project

Zr2Cr30P19 crystallizes in the hexagonal P-6 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 six equivalent Cr and six equivalent P atoms. All Zr–Cr bond lengths are 2.96 Å. All Zr–P bond lengths are 2.75 Å. In the second Zr site, Zr is bonded to six equivalent Cr and six equivalent P atoms to form distorted ZrCr6P6 cuboctahedra that share edges with six equivalent CrZr2P4 tetrahedra and faces with two equivalent ZrCr6P6 cuboctahedra. All Zr–Cr bond lengths are 2.96 Å. All Zr–P bond lengths are 2.76 Å. There are ten inequivalent Cr sites. In the first Cr site, Cr is bonded to two equivalent Zr and four P atoms to form a mixture of distorted face, edge, and corner-sharing CrZr2P4 tetrahedra. There are a spread of Cr–P bond distances ranging from 2.28–2.36 Å. In the second Cr site, Cr is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Cr–P bond distances ranging from 2.32–2.47 Å. In the third Cr site, Cr is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Cr–P bond distances ranging from 2.34–2.46 Å. In the fourth Cr site, Cr is bonded in a 4-coordinate geometry to four P atoms. There are a spread of Cr–P bond distances ranging from 2.27–2.39 Å. In the fifth Cr site, Cr is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Cr–P bond distances ranging from 2.44–2.53 Å. In the sixth Cr site, Cr is bonded to two equivalent Zr and four P atoms to form distorted CrZr2P4 tetrahedra that share corners with four equivalent CrZr2P4 tetrahedra, edges with two equivalent ZrCr6P6 cuboctahedra, edges with two equivalent CrZr2P4 tetrahedra, and faces with two equivalent CrZr2P4 tetrahedra. There are a spread of Cr–P bond distances ranging from 2.27–2.36 Å. In the seventh Cr site, Cr is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Cr–P bond distances ranging from 2.34–2.47 Å. In the eighth Cr site, Cr is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Cr–P bond distances ranging from 2.34–2.48 Å. In the ninth Cr site, Cr is bonded in a 5-coordinate geometry to five P atoms. There are two shorter (2.30 Å) and three longer (2.35 Å) Cr–P bond lengths. In the tenth Cr site, Cr is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Cr–P bond distances ranging from 2.36–2.51 Å. There are seven inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to nine Cr atoms. In the second P site, P is bonded in a 8-coordinate geometry to eight Cr atoms. In the third P site, P is bonded in a 8-coordinate geometry to eight Cr atoms. In the fourth P site, P is bonded in a 8-coordinate geometry to two equivalent Zr and six Cr atoms. In the fifth P site, P is bonded in a 8-coordinate geometry to two equivalent Zr and six Cr atoms. In the sixth P site, P is bonded in a 8-coordinate geometry to eight Cr atoms. In the seventh P site, P is bonded in a 8-coordinate geometry to eight Cr atoms.

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Materials Data on Zr2CuGe4 by Materials Project

Zr2CuGe4 is Parent of FeAs superconductors-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded to four equivalent Cu and eight Ge atoms to form distorted ZrCu4Ge8 cuboctahedra that share corners with four equivalent ZrCu4Ge8 cuboctahedra, edges with four equivalent ZrCu4Ge8 cuboctahedra, edges with eight equivalent CuZr4Cu4Ge4 cuboctahedra, faces with four equivalent ZrCu4Ge8 cuboctahedra, and faces with four equivalent CuZr4Cu4Ge4 cuboctahedra. There are two shorter (3.09 Å) and two longer (3.10 Å) Zr–Cu bond lengths. There are four shorter (2.83 Å) and four longer (2.89 Å) Zr–Ge bond lengths. In the second Zr site, Zr is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Zr–Ge bond distances ranging from 2.79–3.15 Å. Cu is bonded to four equivalent Zr, four equivalent Cu, and four equivalent Ge atoms to form distorted CuZr4Cu4Ge4 cuboctahedra that share corners with four equivalent CuZr4Cu4Ge4 cuboctahedra, edges with eight equivalent ZrCu4Ge8 cuboctahedra, faces with four equivalent ZrCu4Ge8 cuboctahedra, and faces with eight equivalent CuZr4Cu4Ge4 cuboctahedra. All Cu–Cu bond lengths are 2.70 Å. All Cu–Ge bond lengths are 2.49 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to four Zr and four equivalent Ge atoms. All Ge–Ge bond lengths are 2.70 Å. In the second Ge site, Ge is bonded in a 8-coordinate geometry to four equivalent Zr and four equivalent Cu atoms. In the third Ge site, Ge is bonded in a 4-coordinate geometry to six equivalent Zr and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.64 Å. In the fourth Ge site, Ge is bonded in a 8-coordinate geometry to four Zr and four equivalent Ge atoms.

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DOE OSTI2020

Materials Data on Zr9Ni11 by Materials Project

Zr9Ni11 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 10-coordinate geometry to ten Ni atoms. There are eight shorter (2.86 Å) and two longer (3.24 Å) Zr–Ni bond lengths. In the second Zr site, Zr is bonded in a 9-coordinate geometry to nine Ni atoms. There are a spread of Zr–Ni bond distances ranging from 2.66–3.08 Å. In the third Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight Ni atoms. There are a spread of Zr–Ni bond distances ranging from 2.63–2.75 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted square co-planar geometry to six Zr atoms. In the second Ni site, Ni is bonded in a 4-coordinate geometry to eight Zr atoms. In the third Ni site, Ni is bonded in a 7-coordinate geometry to seven Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr9Pt11 by Materials Project

Zr9Pt11 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are three inequivalent Zr+2.44+ sites. In the first Zr+2.44+ site, Zr+2.44+ is bonded in a 9-coordinate geometry to nine Pt2- atoms. There are a spread of Zr–Pt bond distances ranging from 2.79–3.22 Å. In the second Zr+2.44+ site, Zr+2.44+ is bonded in a body-centered cubic geometry to eight Pt2- atoms. There are a spread of Zr–Pt bond distances ranging from 2.76–2.85 Å. In the third Zr+2.44+ site, Zr+2.44+ is bonded in a 10-coordinate geometry to ten Pt2- atoms. There are eight shorter (3.03 Å) and two longer (3.43 Å) Zr–Pt bond lengths. There are three inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a 7-coordinate geometry to seven Zr+2.44+ atoms. In the second Pt2- site, Pt2- is bonded in a 8-coordinate geometry to eight Zr+2.44+ atoms. In the third Pt2- site, Pt2- is bonded in a distorted square co-planar geometry to six Zr+2.44+ atoms.

36 MATERIALS SCIENCE↗