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6 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CsCuCl3 by Materials Project

CsCuCl3 crystallizes in the hexagonal P6_122 space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.66–3.76 Å. Cu2+ is bonded to six Cl1- atoms to form distorted face-sharing CuCl6 octahedra. There are a spread of Cu–Cl bond distances ranging from 2.30–2.89 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Cs1+ and two equivalent Cu2+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four equivalent Cs1+ and two equivalent Cu2+ atoms.

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 CsCuCl3 by Materials Project

CsCuCl3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with six equivalent CsCl12 cuboctahedra, corners with six equivalent CuCl6 octahedra, faces with eight equivalent CsCl12 cuboctahedra, and faces with six equivalent CuCl6 octahedra. The corner-sharing octahedra tilt angles range from 14–16°. There are a spread of Cs–Cl bond distances ranging from 3.66–3.88 Å. Cu2+ is bonded to six equivalent Cl1- atoms to form CuCl6 octahedra that share corners with six equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with two equivalent CuCl6 octahedra. There are three shorter (2.45 Å) and three longer (2.46 Å) Cu–Cl bond lengths. Cl1- is bonded in a 6-coordinate geometry to four equivalent Cs1+ and two equivalent Cu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Cu2Cl5 by Materials Project

Cs3Cu2Cl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.57–3.91 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.43–3.82 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three Cl1- atoms. There are one shorter (2.23 Å) and two longer (2.26 Å) Cu–Cl bond lengths. In the second Cu1+ site, Cu1+ is bonded in a distorted tetrahedral geometry to four Cl1- atoms. There are a spread of Cu–Cl bond distances ranging from 2.24–2.62 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to five Cs1+ and one Cu1+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+ and two Cu1+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to six Cs1+ and one Cu1+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to five Cs1+ and one Cu1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2CuCl4 by Materials Project

Cs2CuCl4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.47–4.09 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.45–3.95 Å. Cu2+ is bonded in a distorted trigonal pyramidal geometry to four Cl1- atoms. There are two shorter (2.25 Å) and two longer (2.28 Å) Cu–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to five Cs1+ and one Cu2+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to five Cs1+ and one Cu2+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to five Cs1+ and one Cu2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsCuCl3 by Materials Project

CsCuCl3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with six equivalent CsCl12 cuboctahedra, corners with six equivalent CuCl6 octahedra, faces with eight equivalent CsCl12 cuboctahedra, and faces with six equivalent CuCl6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are six shorter (3.66 Å) and six longer (3.77 Å) Cs–Cl bond lengths. Cu2+ is bonded to six equivalent Cl1- atoms to form CuCl6 octahedra that share corners with six equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with two equivalent CuCl6 octahedra. All Cu–Cl bond lengths are 2.46 Å. Cl1- is bonded in a 6-coordinate geometry to four equivalent Cs1+ and two equivalent Cu2+ atoms.

36 MATERIALS SCIENCE↗