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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CuI4 by Materials Project

CuI4 is Silicon tetrafluoride-like structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two CuI4 clusters. Cu is bonded in a tetrahedral geometry to four I atoms. There are one shorter (2.52 Å) and three longer (2.53 Å) Cu–I bond lengths. There are three inequivalent I sites. In the first I site, I is bonded in a single-bond geometry to one Cu atom. In the second I site, I is bonded in a single-bond geometry to one Cu atom. In the third I site, I is bonded in a single-bond geometry to one Cu atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuI by Materials Project

CuI is Moissanite 9R-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are one shorter (2.62 Å) and three longer (2.63 Å) Cu–I bond lengths. In the second Cu1+ site, Cu1+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are three shorter (2.62 Å) and one longer (2.63 Å) Cu–I bond lengths. In the third Cu1+ site, Cu1+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are one shorter (2.62 Å) and three longer (2.63 Å) Cu–I bond lengths. In the fourth Cu1+ site, Cu1+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. All Cu–I bond lengths are 2.62 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded to four Cu1+ atoms to form corner-sharing ICu4 tetrahedra. In the second I1- site, I1- is bonded to four Cu1+ atoms to form corner-sharing ICu4 tetrahedra. In the third I1- site, I1- is bonded to four Cu1+ atoms to form corner-sharing ICu4 tetrahedra. In the fourth I1- site, I1- is bonded to four Cu1+ atoms to form corner-sharing ICu4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu2HgI4 by Materials Project

Cu2HgI4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Cu1+ is bonded to four I1- atoms to form CuI4 tetrahedra that share corners with four equivalent CuI4 tetrahedra and corners with four equivalent HgI4 tetrahedra. There are one shorter (2.63 Å) and three longer (2.64 Å) Cu–I bond lengths. Hg2+ is bonded to four I1- atoms to form HgI4 tetrahedra that share corners with eight equivalent CuI4 tetrahedra. There are one shorter (2.88 Å) and three longer (2.89 Å) Hg–I bond lengths. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a trigonal non-coplanar geometry to two equivalent Cu1+ and one Hg2+ atom. In the second I1- site, I1- is bonded in a trigonal non-coplanar geometry to two equivalent Cu1+ and one Hg2+ atom. In the third I1- site, I1- is bonded in a trigonal non-coplanar geometry to two equivalent Cu1+ and one Hg2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu2HgI4 by Materials Project

Cu2HgI4 crystallizes in the tetragonal P-42m space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent I1- atoms to form CuI4 tetrahedra that share corners with four equivalent CuI4 tetrahedra and corners with four equivalent HgI4 tetrahedra. All Cu–I bond lengths are 2.63 Å. Hg2+ is bonded to four equivalent I1- atoms to form HgI4 tetrahedra that share corners with eight equivalent CuI4 tetrahedra. All Hg–I bond lengths are 2.88 Å. I1- is bonded in a trigonal non-coplanar geometry to two equivalent Cu1+ and one Hg2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Postsynthetic Oxidation of the Coordination Site in a Heterometallic Metal-Organic Framework: Tuning Catalytic Behaviors

Postsynthetic modification (PSM) in metal-organic frameworks (MOFs) can introduce multiple functionalities and alter the structural function for the desired application. However, the PSM of the coordination site faces the challenges of structural collapse or incompatibility between the original metal site and the newly formed coordination group. Herein, we developed a novel concept of introducing “primary” and “secondary” nodes, coexisting in a water-stable, Zr-based heterometallic MOF, [Zr6(µ3-OH)8(OH)8][CuI4(L1)4]2 (1-SH-a, H2L1 = 6-mercaptopyridine-3-carboxylic acid). The post-synthetic oxidation at the coordination site was successfully achieved in the “secondary” nodes [CuI4(L1)4]4-, while the robust “primary” nodes [Zr6(µ3-OH)8(OH)8]8+ stabilized the whole framework to form [Zr6(µ3-OH)8(OH)8][(CuI0.44CuII0.56(OH)0.56)4(L2)4]2 (1-SO3H, H2L2 = 6-sulfonicotinic acid). PSM of 1-SH-a to form 1-SO3H dramatically tuned the catalytic properties toward the styrene oxide ring-opening reaction to give a regioselectivity of primary alcohol (A) of ~99% compared with 1-SH-a (~71%).

Han, Yi↗
DOE OSTI2020

Materials Data on CuI by Materials Project

CuI is lead oxide-like structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of three CuI sheets oriented in the (0, 0, 1) direction. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four equivalent I1- atoms to form a mixture of edge and corner-sharing CuI4 tetrahedra. There are one shorter (2.61 Å) and three longer (2.68 Å) Cu–I bond lengths. In the second Cu1+ site, Cu1+ is bonded to four equivalent I1- atoms to form a mixture of edge and corner-sharing CuI4 tetrahedra. There are one shorter (2.62 Å) and three longer (2.68 Å) Cu–I bond lengths. I1- is bonded in a 4-coordinate geometry to four equivalent Cu1+ atoms. There are one shorter (2.61 Å) and three longer (2.68 Å) I–Cu bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuI by Materials Project

CuI is Zincblende, Sphalerite structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are a spread of Cu–I bond distances ranging from 2.61–2.67 Å. In the second Cu1+ site, Cu1+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are a spread of Cu–I bond distances ranging from 2.59–2.66 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded to four Cu1+ atoms to form corner-sharing ICu4 tetrahedra. In the second I1- site, I1- is bonded to four Cu1+ atoms to form corner-sharing ICu4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuI by Materials Project

CuI is lead oxide structured and crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one CuI sheet oriented in the (0, 0, 1) direction. Cu1+ is bonded to four equivalent I1- atoms to form a mixture of edge and corner-sharing CuI4 tetrahedra. All Cu–I bond lengths are 2.67 Å. I1- is bonded in a 4-coordinate geometry to four equivalent Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuI by Materials Project

CuI is Zincblende, Sphalerite structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent I1- atoms to form corner-sharing CuI4 tetrahedra. There are one shorter (2.61 Å) and three longer (2.62 Å) Cu–I bond lengths. I1- is bonded to four equivalent Cu1+ atoms to form corner-sharing ICu4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuI by Materials Project

CuI crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cu1+ is bonded to four I1- atoms to form a mixture of edge and corner-sharing CuI4 tetrahedra. There are one shorter (2.52 Å) and three longer (2.70 Å) Cu–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a linear geometry to two equivalent Cu1+ atoms. In the second I1- site, I1- is bonded in a 6-coordinate geometry to six equivalent Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsCu2I3 by Materials Project

CsCu2I3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Cs–I bond distances ranging from 3.92–4.18 Å. Cu1+ is bonded to four I1- atoms to form a mixture of edge and corner-sharing CuI4 tetrahedra. There are two shorter (2.64 Å) and two longer (2.68 Å) Cu–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 6-coordinate geometry to two equivalent Cs1+ and four equivalent Cu1+ atoms. In the second I1- site, I1- is bonded in a 5-coordinate geometry to three equivalent Cs1+ and two equivalent Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuI by Materials Project

CuI is Wurtzite structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent I1- atoms to form corner-sharing CuI4 tetrahedra. There are three shorter (2.61 Å) and one longer (2.62 Å) Cu–I bond lengths. I1- is bonded to four equivalent Cu1+ atoms to form corner-sharing ICu4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbCu2I3 by Materials Project

RbCu2I3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of Rb–I bond distances ranging from 3.70–3.93 Å. Cu1+ is bonded to four I1- atoms to form a mixture of corner and edge-sharing CuI4 tetrahedra. There are a spread of Cu–I bond distances ranging from 2.61–2.74 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 5-coordinate geometry to three equivalent Rb1+ and two equivalent Cu1+ atoms. In the second I1- site, I1- is bonded in a 6-coordinate geometry to two equivalent Rb1+ and four equivalent Cu1+ atoms. In the third I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent Rb1+ and two equivalent Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbCu2I3 by Materials Project

RbCu2I3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Rb–I bond distances ranging from 3.75–4.12 Å. Cu1+ is bonded to four I1- atoms to form a mixture of edge and corner-sharing CuI4 tetrahedra. There are two shorter (2.63 Å) and two longer (2.73 Å) Cu–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 6-coordinate geometry to two equivalent Rb1+ and four equivalent Cu1+ atoms. In the second I1- site, I1- is bonded in a 5-coordinate geometry to three equivalent Rb1+ and two equivalent Cu1+ atoms.

36 MATERIALS SCIENCE↗