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At least 1,423 records · Page 79
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DOE OSTI2020

Materials Data on Li9Al4 by Materials Project

Al4Li9 is zeta silver zinc-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Li sites. In the first Li site, Li is bonded in a 2-coordinate geometry to two Al atoms. There are one shorter (2.79 Å) and one longer (2.83 Å) Li–Al bond lengths. In the second Li site, Li is bonded in a 4-coordinate geometry to four Al atoms. There are a spread of Li–Al bond distances ranging from 2.77–2.92 Å. In the third Li site, Li is bonded in a 2-coordinate geometry to two equivalent Al atoms. There are one shorter (2.76 Å) and one longer (2.91 Å) Li–Al bond lengths. In the fourth Li site, Li is bonded in a distorted linear geometry to two equivalent Al atoms. Both Li–Al bond lengths are 2.75 Å. In the fifth Li site, Li is bonded in a 3-coordinate geometry to three Al atoms. There are two shorter (2.71 Å) and one longer (2.85 Å) Li–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 8-coordinate geometry to six Li atoms. In the second Al site, Al is bonded in a 9-coordinate geometry to six Li atoms.

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DOE OSTI2020

Materials Data on ZnI2 by Materials Project

ZnI2 crystallizes in the hexagonal P6/mmm space group. The structure is two-dimensional and consists of one I sheet oriented in the (0, 0, 1) direction and one zinc molecule. In the I sheet, I1- is bonded in a distorted trigonal planar geometry to three equivalent I1- atoms. All I–I bond lengths are 3.22 Å.

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Materials Data on GaAg2 by Materials Project

Ag2Ga is zeta silver zinc structured and crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Ag sites. In the first Ag site, Ag is bonded to eight Ag and four Ga atoms to form a mixture of distorted corner, edge, and face-sharing AgGa4Ag8 cuboctahedra. There are a spread of Ag–Ag bond distances ranging from 2.93–3.03 Å. There are two shorter (2.74 Å) and two longer (2.82 Å) Ag–Ga bond lengths. In the second Ag site, Ag is bonded in a 1-coordinate geometry to eight Ag and five Ga atoms. Both Ag–Ag bond lengths are 2.93 Å. There are one shorter (2.85 Å) and four longer (2.92 Å) Ag–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to nine Ag and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.93 Å. In the second Ga site, Ga is bonded in a 11-coordinate geometry to nine Ag and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.93 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Zn(CN)4 by Materials Project

K2Zn(CN)4 crystallizes in the trigonal R-3c space group. The structure is three-dimensional and consists of one K(CN)2 framework and twelve zinc molecules. In the K(CN)2 framework, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six N3- atoms to form distorted edge-sharing KN6 pentagonal pyramids. There are a spread of K–N bond distances ranging from 2.87–3.02 Å. In the second K1+ site, K1+ is bonded to six equivalent N3- atoms to form edge-sharing KN6 octahedra. All K–N bond lengths are 2.86 Å. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to three K1+ and one C2+ atom. In the second N3- site, N3- is bonded to three equivalent K1+ and one C2+ atom to form distorted corner-sharing NK3C tetrahedra.

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DOE OSTI2020

Materials Data on K2Zn(CN)4 by Materials Project

K2Zn(CN)4 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional and consists of one K(CN)2 framework and eight zinc molecules. In the K(CN)2 framework, K1+ is bonded to six equivalent N3- atoms to form edge-sharing KN6 octahedra. All K–N bond lengths are 2.94 Å. C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. N3- is bonded to three equivalent K1+ and one C2+ atom to form a mixture of distorted corner and edge-sharing NK3C tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnH4(BrO)2 by Materials Project

(ZnBr3)2Zn(H2O)6 crystallizes in the orthorhombic Immm space group. The structure is zero-dimensional and consists of two ZnBr3 clusters and two zinc hexahydrate molecules. In each ZnBr3 cluster, Zn2+ is bonded to four Br1- atoms to form edge-sharing ZnBr4 tetrahedra. There are two shorter (2.43 Å) and two longer (2.48 Å) Zn–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Zn2+ atom. In the second Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Zn2+ atoms.

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Materials Data on TiZnH12(OF)6 by Materials Project

TiF6Zn(H2O)6 crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of three TiF6 clusters and three zinc hexahydrate molecules. In each TiF6 cluster, Ti4+ is bonded in an octahedral geometry to six equivalent F1- atoms. All Ti–F bond lengths are 1.89 Å. F1- is bonded in a single-bond geometry to one Ti4+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on SnCl8O25 by Materials Project

(Sn(O4Cl)6)2(ClO)2Cl2 is zeta silver zinc structured and crystallizes in the trigonal P3 space group. The structure is zero-dimensional and consists of three hydrochloric acid molecules, three hypochlorous acid molecules, and three Sn(O4Cl)6 clusters. In each Sn(O4Cl)6 cluster, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with six ClO4 tetrahedra. There are three shorter (2.10 Å) and three longer (2.12 Å) Sn–O bond lengths. There are eight inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Sn and one Cl atom. The O–Cl bond length is 1.56 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the fifth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the sixth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Sn and one Cl atom. The O–Cl bond length is 1.60 Å. In the eighth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded to four O atoms to form ClO4 tetrahedra that share a cornercorner with one SnO6 octahedra. The corner-sharing octahedral tilt angles are 48°. In the second Cl site, Cl is bonded to four O atoms to form ClO4 tetrahedra that share a cornercorner with one SnO6 octahedra. The corner-sharing octahedral tilt angles are 50°.

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Materials Data on TiZnH12(OF)6 by Materials Project

TiF6Zn(H2O)6 crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of three TiF6 clusters and three zinc hexahydrate molecules. In each TiF6 cluster, Ti4+ is bonded in an octahedral geometry to six equivalent F1- atoms. All Ti–F bond lengths are 1.90 Å. F1- is bonded in a single-bond geometry to one Ti4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnGaO3 by Materials Project

ZnGaO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one GaO3 framework and one zinc molecule. In the GaO3 framework, Ga is bonded to six equivalent O atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ga–O bond lengths are 1.91 Å. O is bonded in a linear geometry to two equivalent Ga atoms.

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Materials Data on Ba2Tl2Zn3(SnO3)4 by Materials Project

(BaTlSnO4)2Zn(ZnSnO2)2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two BaTlSnO4 sheets oriented in the (0, 0, 1) direction; four ZnSnO2 sheets oriented in the (0, 0, 1) direction; and two zinc molecules. In each BaTlSnO4 sheet, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.13 Å. Tl1+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TlO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Tl–O bond distances ranging from 2.02–2.79 Å. Sn3+ is bonded in a distorted see-saw-like geometry to four equivalent O2- atoms. All Sn–O bond lengths are 2.10 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Sn3+ atoms. In the second O2- site, O2- is bonded to one Ba2+ and five equivalent Tl1+ atoms to form a mixture of distorted edge and corner-sharing OBaTl5 octahedra. The corner-sharing octahedral tilt angles are 9°. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Ba2+ and one Tl1+ atom. In each ZnSnO2 sheet, Zn2+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Zn–O bond lengths are 2.04 Å. Sn3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Sn–O bond lengths are 2.26 Å. O2- is bonded in a distorted see-saw-like geometry to two equivalent Zn2+ and two equivalent Sn3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnW2O5 by Materials Project

ZnW2O5 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one W2O5 sheet oriented in the (0, 1, 0) direction and two zinc molecules. In the W2O5 sheet, there are three inequivalent W4+ sites. In the first W4+ site, W4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of W–O bond distances ranging from 1.73–2.09 Å. In the second W4+ site, W4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of W–O bond distances ranging from 1.73–2.09 Å. In the third W4+ site, W4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of W–O bond distances ranging from 1.73–2.09 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two W4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three W4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three W4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three W4+ atoms. The O–W bond length is 2.08 Å. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three W4+ atoms. Both O–W bond lengths are 2.09 Å. In the seventh O2- site, O2- is bonded in a single-bond geometry to one W4+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one W4+ atom. The O–W bond length is 1.73 Å. In the ninth O2- site, O2- is bonded in a single-bond geometry to one W4+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one W4+ atom.

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Materials Data on ZnMo2O5 by Materials Project

ZnMo2O5 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Mo2O5 sheet oriented in the (0, 1, 0) direction and two zinc molecules. In the Mo2O5 sheet, there are two inequivalent Mo4+ sites. In the first Mo4+ site, Mo4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.70–2.07 Å. In the second Mo4+ site, Mo4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.70–2.07 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Mo4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Mo4+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Mo4+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Mo4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrZnO3 by Materials Project

ZnZrO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one ZrO3 framework and one zinc molecule. In the ZrO3 framework, Zr4+ is bonded to six equivalent O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Zr–O bond lengths are 2.07 Å. O2- is bonded in a linear geometry to two equivalent Zr4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnAsPt5 by Materials Project

PtZnAsPt4 crystallizes in the tetragonal P4/mmm space group. The structure is two-dimensional and consists of one platinum molecule; one AsPt4 sheet oriented in the (0, 0, 1) direction; and one zinc molecule. In the AsPt4 sheet, Pt+0.20+ is bonded in a water-like geometry to two equivalent As3- atoms. Both Pt–As bond lengths are 2.54 Å. As3- is bonded in a body-centered cubic geometry to eight equivalent Pt+0.20+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnPPt5 by Materials Project

PtZnPt4P crystallizes in the tetragonal P4/mmm space group. The structure is two-dimensional and consists of one platinum molecule; one Pt4P sheet oriented in the (0, 0, 1) direction; and one zinc molecule. In the Pt4P sheet, Pt+0.20+ is bonded in a water-like geometry to two equivalent P3- atoms. Both Pt–P bond lengths are 2.45 Å. P3- is bonded in a body-centered cubic geometry to eight equivalent Pt+0.20+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Zn2S2O11 by Materials Project

ZnO2Zn3(SO4)4(O2)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two hydrogen peroxide molecules; one Zn3(SO4)4 sheet oriented in the (0, 1, 0) direction; and one zinc dihydroxide molecule. In the Zn3(SO4)4 sheet, there are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a linear geometry to four O atoms. There are two shorter (1.81 Å) and two longer (2.59 Å) Zn–O bond lengths. In the second Zn site, Zn is bonded in a tetrahedral geometry to four O atoms. There are a spread of Zn–O bond distances ranging from 1.95–2.04 Å. There are two inequivalent S sites. In the first S site, S is bonded in a trigonal non-coplanar geometry to three O atoms. There is one shorter (1.47 Å) and two longer (1.51 Å) S–O bond length. In the second S site, S is bonded in a trigonal non-coplanar geometry to three O atoms. There is two shorter (1.52 Å) and one longer (1.64 Å) S–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one S atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Zn and one S atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Zn and one S atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Zn and one S atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Zn and one S atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Zn and one S atom. In the seventh O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the eighth O site, O is bonded in a water-like geometry to one Zn and one O atom.

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