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6 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CsCu2F6 by Materials Project

CsCu2F6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cs1+ is bonded to six F1- atoms to form CsF6 octahedra that share corners with twelve CuF6 octahedra. The corner-sharing octahedra tilt angles range from 69–70°. There are a spread of Cs–F bond distances ranging from 3.13–3.21 Å. There are two inequivalent Cu+2.50+ sites. In the first Cu+2.50+ site, Cu+2.50+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with six equivalent CsF6 octahedra and corners with six CuF6 octahedra. The corner-sharing octahedra tilt angles range from 41–69°. There is four shorter (1.95 Å) and two longer (1.96 Å) Cu–F bond length. In the second Cu+2.50+ site, Cu+2.50+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with six equivalent CsF6 octahedra and corners with six CuF6 octahedra. The corner-sharing octahedra tilt angles range from 41–70°. There is four shorter (1.95 Å) and two longer (1.97 Å) Cu–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two Cu+2.50+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Cu+2.50+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Cu+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2CuF6 by Materials Project

Cs2CuF6 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs is bonded to twelve F atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, and faces with four equivalent CuF6 octahedra. All Cs–F bond lengths are 3.24 Å. Cu is bonded to six F atoms to form CuF6 octahedra that share faces with eight equivalent CsF12 cuboctahedra. There is four shorter (1.86 Å) and two longer (1.87 Å) Cu–F bond length. There are two inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to four equivalent Cs and one Cu atom. In the second F site, F is bonded in a single-bond geometry to four equivalent Cs and one Cu atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs4Cu3F10 by Materials Project

Cs4Cu3F10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to two F1- atoms. There are one shorter (2.13 Å) and one longer (2.52 Å) Cs–F bond lengths. In the second Cs1+ site, Cs1+ is bonded in a distorted single-bond geometry to three F1- atoms. There are a spread of Cs–F bond distances ranging from 1.94–2.99 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to three F1- atoms. There are a spread of Cu–F bond distances ranging from 2.04–2.17 Å. In the second Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to four F1- atoms. There is two shorter (1.50 Å) and two longer (1.83 Å) Cu–F bond length. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to one Cs1+ and one Cu2+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and one Cu2+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Cu2+, and one F1- atom. The F–F bond length is 1.80 Å. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to one Cu2+ atom. In the fifth F1- site, F1- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two equivalent Cu2+, and two equivalent F1- atoms. In the sixth F1- site, F1- is bonded in a linear geometry to two equivalent Cs1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsCuF4 by Materials Project

CsCuF4 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight equivalent F1- atoms. All Cs–F bond lengths are 3.05 Å. Cu3+ is bonded in a square co-planar geometry to four equivalent F1- atoms. All Cu–F bond lengths are 1.78 Å. F1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Cu3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsCu2F5 by Materials Project

CsCu2F5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 5-coordinate geometry to eleven F1- atoms. There are a spread of Cs–F bond distances ranging from 2.97–3.53 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five F1- atoms to form CuF5 square pyramids that share corners with two equivalent CuF6 octahedra and corners with two equivalent CuF5 square pyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Cu–F bond distances ranging from 1.90–2.39 Å. In the second Cu2+ site, Cu2+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. There are a spread of Cu–F bond distances ranging from 1.95–2.16 Å. In the third Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four F1- atoms. There is two shorter (1.88 Å) and two longer (1.93 Å) Cu–F bond length. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to three equivalent Cs1+ and two Cu2+ atoms. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+ and two equivalent Cu2+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two Cu2+ atoms. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and two Cu2+ atoms. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two Cu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2CuF4 by Materials Project

Cs2CuF4 is (La,Ba)CuO4 structured and crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. Cs1+ is bonded in a distorted q6 geometry to nine F1- atoms. There are a spread of Cs–F bond distances ranging from 3.01–3.15 Å. Cu2+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Cu–F bond distances ranging from 1.94–2.19 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to five equivalent Cs1+ and one Cu2+ atom. In the second F1- site, F1- is bonded to four equivalent Cs1+ and two equivalent Cu2+ atoms to form a mixture of distorted face, edge, and corner-sharing FCs4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗