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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CuCl4 by Materials Project

CuCl4 is Silicon tetrafluoride-like structured and crystallizes in the orthorhombic Fmm2 space group. The structure is zero-dimensional and consists of four CuCl4 clusters. Cu is bonded in a tetrahedral geometry to four Cl atoms. All Cu–Cl bond lengths are 2.17 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Cu atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Cu atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2CuCl3 by Materials Project

K2CuCl3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to seven Cl1- atoms to form distorted KCl7 pentagonal bipyramids that share corners with four equivalent KCl7 pentagonal bipyramids, corners with three equivalent CuCl4 tetrahedra, edges with eight KCl7 pentagonal bipyramids, edges with three equivalent CuCl4 tetrahedra, and faces with two equivalent KCl7 pentagonal bipyramids. There are a spread of K–Cl bond distances ranging from 3.20–3.30 Å. In the second K1+ site, K1+ is bonded to seven Cl1- atoms to form distorted KCl7 pentagonal bipyramids that share corners with six KCl7 pentagonal bipyramids, a cornercorner with one CuCl4 tetrahedra, edges with ten KCl7 pentagonal bipyramids, and edges with four equivalent CuCl4 tetrahedra. There are a spread of K–Cl bond distances ranging from 3.16–3.27 Å. Cu1+ is bonded to four Cl1- atoms to form CuCl4 tetrahedra that share corners with four KCl7 pentagonal bipyramids, corners with two equivalent CuCl4 tetrahedra, and edges with seven KCl7 pentagonal bipyramids. There are a spread of Cu–Cl bond distances ranging from 2.33–2.40 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four K1+ and two equivalent Cu1+ atoms. In the second Cl1- site, Cl1- is bonded to five K1+ and one Cu1+ atom to form distorted edge-sharing ClK5Cu octahedra. In the third Cl1- site, Cl1- is bonded in a 6-coordinate geometry to five K1+ and one Cu1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2CuCl3 by Materials Project

Rb2CuCl3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to seven Cl1- atoms to form distorted RbCl7 pentagonal bipyramids that share corners with four equivalent RbCl7 pentagonal bipyramids, corners with three equivalent CuCl4 tetrahedra, edges with eight RbCl7 pentagonal bipyramids, edges with three equivalent CuCl4 tetrahedra, and faces with two equivalent RbCl7 pentagonal bipyramids. There are a spread of Rb–Cl bond distances ranging from 3.33–3.42 Å. In the second Rb1+ site, Rb1+ is bonded to seven Cl1- atoms to form distorted RbCl7 pentagonal bipyramids that share corners with six RbCl7 pentagonal bipyramids, a cornercorner with one CuCl4 tetrahedra, edges with ten RbCl7 pentagonal bipyramids, and edges with four equivalent CuCl4 tetrahedra. There are a spread of Rb–Cl bond distances ranging from 3.28–3.38 Å. Cu1+ is bonded to four Cl1- atoms to form CuCl4 tetrahedra that share corners with four RbCl7 pentagonal bipyramids, corners with two equivalent CuCl4 tetrahedra, and edges with seven RbCl7 pentagonal bipyramids. There are two shorter (2.33 Å) and two longer (2.46 Å) Cu–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to five Rb1+ and one Cu1+ atom to form a mixture of distorted edge, face, and corner-sharing ClRb5Cu octahedra. The corner-sharing octahedra tilt angles range from 13–60°. In the second Cl1- site, Cl1- is bonded to five Rb1+ and one Cu1+ atom to form a mixture of distorted edge, face, and corner-sharing ClRb5Cu octahedra. The corner-sharing octahedra tilt angles range from 27–61°. In the third Cl1- site, Cl1- is bonded to four Rb1+ and two equivalent Cu1+ atoms to form a mixture of distorted edge, face, and corner-sharing ClRb4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 13–61°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn2Cu2CNCl7 by Materials Project

Cu2Zn2Cl7CN crystallizes in the monoclinic Pc space group. The structure is three-dimensional and consists of two hydrogen cyanide molecules and one Cu2Zn2Cl7 framework. In the Cu2Zn2Cl7 framework, there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Cl1- atoms to form CuCl4 tetrahedra that share corners with two equivalent CuCl4 tetrahedra and corners with four ZnCl4 tetrahedra. There are a spread of Cu–Cl bond distances ranging from 2.19–2.51 Å. In the second Cu1+ site, Cu1+ is bonded to four Cl1- atoms to form CuCl4 tetrahedra that share corners with two equivalent CuCl4 tetrahedra and corners with three ZnCl4 tetrahedra. There are a spread of Cu–Cl bond distances ranging from 2.20–2.39 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four Cl1- atoms to form ZnCl4 tetrahedra that share corners with two equivalent ZnCl4 tetrahedra and corners with four CuCl4 tetrahedra. There are a spread of Zn–Cl bond distances ranging from 2.25–2.38 Å. In the second Zn2+ site, Zn2+ is bonded to four Cl1- atoms to form ZnCl4 tetrahedra that share corners with two equivalent ZnCl4 tetrahedra and corners with three CuCl4 tetrahedra. There are a spread of Zn–Cl bond distances ranging from 2.25–2.38 Å. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two Cu1+ atoms. In the second Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Cu1+ and one Zn2+ atom. In the third Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to two Cu1+ and one Zn2+ atom. In the fourth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Cu1+ and one Zn2+ atom. In the fifth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two Zn2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to one Cu1+ and two Zn2+ atoms. In the seventh Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Cu1+ and one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe8Cu3Te12(Cl5O16)2 by Materials Project

Cu3Fe8Te12O32Cl10 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional and consists of one CuCl4 cluster; one CuCl2 ribbon oriented in the (1, 0, 0) direction; and one Fe4Te6O16Cl framework. In the CuCl4 cluster, Cu1+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are two shorter (2.23 Å) and two longer (2.35 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 Cu1+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Cu1+ atom. In the CuCl2 ribbon, there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Cl1- atoms to form edge-sharing CuCl4 tetrahedra. There are two shorter (2.32 Å) and two longer (2.33 Å) Cu–Cl bond lengths. In the second Cu1+ site, Cu1+ is bonded to four Cl1- atoms to form edge-sharing CuCl4 tetrahedra. There are two shorter (2.29 Å) and two longer (2.40 Å) Cu–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Cu1+ atoms. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to two Cu1+ atoms. In the Fe4Te6O16Cl framework, there are two inequivalent Fe+2.88+ sites. In the first Fe+2.88+ site, Fe+2.88+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Fe–O bond distances ranging from 1.99–2.21 Å. In the second Fe+2.88+ site, Fe+2.88+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Fe–O bond distances ranging from 1.95–2.15 Å. There are four inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.90 Å) and one longer (1.97 Å) Te–O bond length. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.91 Å) and one longer (1.97 Å) Te–O bond length. In the third Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There is one shorter (1.86 Å) and two longer (1.97 Å) Te–O bond length. The Te–Cl bond length is 3.10 Å. In the fourth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There is one shorter (1.87 Å) and two longer (1.97 Å) Te–O bond length. The Te–Cl bond length is 3.07 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.88+ and one Te4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.88+ and one Te4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Te4+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Te4+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Fe+2.88+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Fe+2.88+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.88+ and one Te4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.88+ and one Te4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe+2.88+ and one Te4+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe+2.88+ and one Te4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four equivalent Te4+ atoms. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four equivalent Te4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlCuCl4 by Materials Project

CuAlCl4 crystallizes in the tetragonal P-42c space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent Cl1- atoms to form CuCl4 tetrahedra that share corners with four equivalent AlCl4 tetrahedra. All Cu–Cl bond lengths are 2.35 Å. Al3+ is bonded to four equivalent Cl1- atoms to form AlCl4 tetrahedra that share corners with four equivalent CuCl4 tetrahedra. All Al–Cl bond lengths are 2.17 Å. Cl1- is bonded in a bent 120 degrees geometry to one Cu1+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GaCuCl4 by Materials Project

CuGaCl4 crystallizes in the tetragonal P-42c space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent Cl1- atoms to form CuCl4 tetrahedra that share corners with four equivalent GaCl4 tetrahedra. All Cu–Cl bond lengths are 2.34 Å. Ga3+ is bonded to four equivalent Cl1- atoms to form GaCl4 tetrahedra that share corners with four equivalent CuCl4 tetrahedra. All Ga–Cl bond lengths are 2.22 Å. Cl1- is bonded in a water-like geometry to one Cu1+ and one Ga3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuCl by Materials Project

CuCl is Zincblende, Sphalerite structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent Cl1- atoms to form corner-sharing CuCl4 tetrahedra. All Cu–Cl bond lengths are 2.34 Å. Cl1- is bonded to four equivalent Cu1+ atoms to form corner-sharing ClCu4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsCu2Cl3 by Materials Project

CsCu2Cl3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.53–3.70 Å. Cu1+ is bonded to four Cl1- atoms to form a mixture of edge and corner-sharing CuCl4 tetrahedra. There are two shorter (2.28 Å) and two longer (2.49 Å) Cu–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to two equivalent Cs1+ and four equivalent Cu1+ atoms. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three equivalent Cs1+ and two equivalent Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuCl by Materials Project

CuCl is SC16 CuCl, stable at 5GPa structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent Cl1- atoms to form corner-sharing CuCl4 trigonal pyramids. There are three shorter (2.33 Å) and one longer (2.53 Å) Cu–Cl bond lengths. Cl1- is bonded to four equivalent Cu1+ atoms to form corner-sharing ClCu4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu5SeCl5O4 by Materials Project

Cu5SeO4Cl5 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are five inequivalent Cu+1.80+ sites. In the first Cu+1.80+ site, Cu+1.80+ is bonded in a distorted rectangular see-saw-like geometry to one O2- and three Cl1- atoms. The Cu–O bond length is 2.00 Å. There are a spread of Cu–Cl bond distances ranging from 2.25–2.35 Å. In the second Cu+1.80+ site, Cu+1.80+ is bonded to three O2- and two Cl1- atoms to form distorted corner-sharing CuCl2O3 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.99–2.15 Å. There are one shorter (2.21 Å) and one longer (2.44 Å) Cu–Cl bond lengths. In the third Cu+1.80+ site, Cu+1.80+ is bonded in a distorted square co-planar geometry to two O2- and two Cl1- atoms. There is one shorter (1.94 Å) and one longer (2.02 Å) Cu–O bond length. There are one shorter (2.26 Å) and one longer (2.35 Å) Cu–Cl bond lengths. In the fourth Cu+1.80+ site, Cu+1.80+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.92 Å) and two longer (1.96 Å) Cu–O bond length. In the fifth Cu+1.80+ site, Cu+1.80+ is bonded to four Cl1- atoms to form distorted corner-sharing CuCl4 trigonal pyramids. There are a spread of Cu–Cl bond distances ranging from 2.21–2.84 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.74 Å) and one longer (1.76 Å) Se–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Cu+1.80+ atoms to form corner-sharing OCu4 tetrahedra. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Cu+1.80+ and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu+1.80+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu+1.80+ and one Se4+ atom. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two Cu+1.80+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Cu+1.80+ atoms. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Cu+1.80+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Cu+1.80+ atoms. In the fifth Cl1- site, Cl1- is bonded in a water-like geometry to two Cu+1.80+ atoms.

36 MATERIALS SCIENCE↗