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6 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Materials Data on CuCl3 by Materials Project

CuCl3 crystallizes in the orthorhombic Cmmm space group. The structure is one-dimensional and consists of eight CuCl3 ribbons oriented in the (0, 0, 1) direction. Cu3+ is bonded to four Cl1- atoms to form corner-sharing CuCl4 tetrahedra. There are two shorter (2.17 Å) and two longer (2.25 Å) Cu–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Cu3+ atom. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Cu3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Materials Data on Zr(CuCl3)2 by Materials Project

Cu2ZrCl6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six Cl1- atoms to form ZrCl6 octahedra that share corners with two CuCl4 tetrahedra, a cornercorner with one CuCl4 trigonal pyramid, an edgeedge with one CuCl4 tetrahedra, and an edgeedge with one CuCl4 trigonal pyramid. There are a spread of Zr–Cl bond distances ranging from 2.47–2.61 Å. In the second Zr4+ site, Zr4+ is bonded to six Cl1- atoms to form ZrCl6 octahedra that share corners with five CuCl4 tetrahedra and edges with two CuCl4 tetrahedra. There are a spread of Zr–Cl bond distances ranging from 2.48–2.58 Å. In the third Zr4+ site, Zr4+ is bonded to six Cl1- atoms to form ZrCl6 octahedra that share corners with three CuCl4 tetrahedra, a cornercorner with one CuCl4 trigonal pyramid, and edges with two CuCl4 tetrahedra. There are a spread of Zr–Cl bond distances ranging from 2.37–2.68 Å. There are six inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Cl1- atoms to form CuCl4 trigonal pyramids that share corners with two ZrCl6 octahedra, a cornercorner with one CuCl4 tetrahedra, and an edgeedge with one ZrCl6 octahedra. The corner-sharing octahedra tilt angles range from 25–66°. There are a spread of Cu–Cl bond distances ranging from 2.23–2.72 Å. In the second Cu1+ site, Cu1+ is bonded to four Cl1- atoms to form CuCl4 tetrahedra that share corners with two ZrCl6 octahedra, corners with three CuCl4 tetrahedra, and an edgeedge with one ZrCl6 octahedra. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of Cu–Cl bond distances ranging from 2.26–2.40 Å. In the third Cu1+ site, Cu1+ is bonded to four Cl1- atoms to form CuCl4 tetrahedra that share corners with two ZrCl6 octahedra, corners with two equivalent CuCl4 tetrahedra, and an edgeedge with one ZrCl6 octahedra. The corner-sharing octahedra tilt angles range from 53–61°. There are a spread of Cu–Cl bond distances ranging from 2.24–2.59 Å. In the fourth Cu1+ site, Cu1+ is bonded to four Cl1- atoms to form CuCl4 tetrahedra that share corners with two ZrCl6 octahedra, corners with three CuCl4 tetrahedra, and an edgeedge with one ZrCl6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Cu–Cl bond distances ranging from 2.25–2.52 Å. In the fifth Cu1+ site, Cu1+ is bonded to four Cl1- atoms to form CuCl4 tetrahedra that share corners with two ZrCl6 octahedra, corners with two equivalent CuCl4 tetrahedra, and an edgeedge with one ZrCl6 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Cu–Cl bond distances ranging from 2.26–2.46 Å. In the sixth Cu1+ site, Cu1+ is bonded to four Cl1- atoms to form CuCl4 tetrahedra that share corners with two ZrCl6 octahedra, corners with two CuCl4 tetrahedra, a cornercorner with one CuCl4 trigonal pyramid, and an edgeedge with one ZrCl6 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Cu–Cl bond distances ranging from 2.26–2.60 Å. There are eighteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Zr4+ and one Cu1+ atom. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Zr4+ and one Cu1+ atom. In the third Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Zr4+ and one Cu1+ atom. In the fourth Cl1- site, Cl1- is bonded in a trigonal planar geometry to one Zr4+ and two Cu1+ atoms. In the fifth Cl1- site, Cl1- is bonded in a trigonal planar geometry to one Zr4+ and two Cu1+ atoms. In the sixth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Zr4+ and one Cu1+ atom. In the seventh Cl1- site, Cl1- is bonded in an L-shaped geometry to one Zr4+ and one Cu1+ atom. In the eighth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Zr4+ and one Cu1+ atom. In the ninth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Zr4+ and one Cu1+ atom. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Zr4+ atom. In the eleventh Cl1- site, Cl1- is bonded in an L-shaped geometry to one Zr4+ and one Cu1+ atom. In the twelfth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Zr4+ and one Cu1+ atom. In the thirteenth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Zr4+ and two Cu1+ atoms. In the fourteenth Cl1- site, Cl1- is bonded in a trigonal planar geometry to one Zr4+ and two Cu1+ atoms. In the fifteenth Cl1- site, Cl1- is bonded in a trigonal planar geometry to one Zr4+ and two Cu1+ atoms. In the sixteenth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Zr4+ and two Cu1+ atoms. In the seventeenth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Zr4+ and one Cu1+ atom. In the eighteenth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Zr4+ and two Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuPb2Cl3O2 by Materials Project

CuCl3(PbO)2 crystallizes in the tetragonal I4_1/acd space group. The structure is one-dimensional and consists of eight PbO clusters and four CuCl3 ribbons oriented in the (0, 0, 1) direction. In each PbO cluster, Pb3+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. There are one shorter (2.28 Å) and two longer (2.29 Å) Pb–O bond lengths. O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Pb3+ atoms. In each CuCl3 ribbon, Cu1+ is bonded to four Cl1- atoms to form corner-sharing CuCl4 tetrahedra. There are two shorter (2.28 Å) and two longer (2.43 Å) Cu–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Cu1+ atom. In the second Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two equivalent Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuNCl3 by Materials Project

(CuCl3)2N2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonia molecules and two CuCl3 clusters. In each CuCl3 cluster, Cu2+ is bonded in a rectangular see-saw-like geometry to four Cl1- atoms. There are a spread of Cu–Cl bond distances ranging from 2.14–2.24 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Cu2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Cu2+ atom. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Cu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuH8C2NCl3 by Materials Project

(CH3)2NH2CuCl3 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of four dimethylazanium molecules and one CuCl3 ribbon oriented in the (0, 1, -1) direction. In the CuCl3 ribbon, there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five Cl1- atoms to form distorted edge-sharing CuCl5 trigonal bipyramids. There are a spread of Cu–Cl bond distances ranging from 2.26–2.82 Å. In the second Cu2+ site, Cu2+ is bonded to five Cl1- atoms to form edge-sharing CuCl5 trigonal bipyramids. There are a spread of Cu–Cl bond distances ranging from 2.28–2.65 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Cu2+ atom. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Cu2+ atoms. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to two Cu2+ atoms. In the fourth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Cu2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Cu2+ atom. In the sixth Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Cu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuH8C2NCl3 by Materials Project

(CH3)2NH2CuCl3 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of eight dimethylazanium molecules and two CuCl3 ribbons oriented in the (0, 0, 1) direction. In each CuCl3 ribbon, Cu2+ is bonded to five Cl1- atoms to form edge-sharing CuCl5 trigonal bipyramids. There are a spread of Cu–Cl bond distances ranging from 2.27–2.77 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Cu2+ atoms. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Cu2+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Cu2+ atom.

36 MATERIALS SCIENCE↗