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5 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Cs2CrCl4 by Materials Project

Cs2CrCl4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs1+ is bonded in a distorted q6 geometry to nine Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.53–3.65 Å. Cr2+ is bonded to six Cl1- atoms to form corner-sharing CrCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.45 Å) and four longer (2.58 Å) Cr–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to five equivalent Cs1+ and one Cr2+ atom to form distorted ClCs5Cr octahedra that share corners with seventeen ClCs5Cr octahedra, edges with eight equivalent ClCs5Cr octahedra, and faces with four equivalent ClCs4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–58°. In the second Cl1- site, Cl1- is bonded to four equivalent Cs1+ and two equivalent Cr2+ atoms to form distorted ClCs4Cr2 octahedra that share corners with fourteen ClCs5Cr octahedra, edges with two equivalent ClCs4Cr2 octahedra, and faces with eight ClCs5Cr octahedra. The corner-sharing octahedra tilt angles range from 0–58°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsCrCl3 by Materials Project

CsCrCl3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cs1+ is bonded to twelve Cl1- atoms to form distorted CsCl12 cuboctahedra that share corners with six equivalent CsCl12 cuboctahedra, corners with six CrCl6 octahedra, faces with eight equivalent CsCl12 cuboctahedra, and faces with six CrCl6 octahedra. The corner-sharing octahedra tilt angles range from 9–25°. There are a spread of Cs–Cl bond distances ranging from 3.69–4.08 Å. There are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded to six Cl1- atoms to form CrCl6 octahedra that share corners with six equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with two equivalent CrCl6 octahedra. There are two shorter (2.39 Å) and four longer (2.60 Å) Cr–Cl bond lengths. In the second Cr2+ site, Cr2+ is bonded to six Cl1- atoms to form CrCl6 octahedra that share corners with six equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with two equivalent CrCl6 octahedra. There are four shorter (2.42 Å) and two longer (2.78 Å) Cr–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four equivalent Cs1+ and two Cr2+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four equivalent Cs1+ and two Cr2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsCrCl3 by Materials Project

CsCrCl3 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 CrCl6 octahedra, faces with eight equivalent CsCl12 cuboctahedra, and faces with six equivalent CrCl6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are six shorter (3.70 Å) and six longer (3.84 Å) Cs–Cl bond lengths. Cr2+ is bonded to six equivalent Cl1- atoms to form CrCl6 octahedra that share corners with six equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with two equivalent CrCl6 octahedra. All Cr–Cl bond lengths are 2.51 Å. Cl1- is bonded in a 6-coordinate geometry to four equivalent Cs1+ and two equivalent Cr2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsCrCl3 by Materials Project

CsCrCl3 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 CrCl6 octahedra, faces with eight equivalent CsCl12 cuboctahedra, and faces with six equivalent CrCl6 octahedra. The corner-sharing octahedra tilt angles range from 15–16°. There are a spread of Cs–Cl bond distances ranging from 3.70–3.92 Å. Cr2+ is bonded to six equivalent Cl1- atoms to form CrCl6 octahedra that share corners with six equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with two equivalent CrCl6 octahedra. All Cr–Cl bond lengths are 2.51 Å. Cl1- is bonded in a 6-coordinate geometry to four equivalent Cs1+ and two equivalent Cr2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Cr2Cl9 by Materials Project

Cs3Cr2Cl9 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with six equivalent CrCl6 octahedra. There are six shorter (3.69 Å) and six longer (3.73 Å) Cs–Cl bond lengths. In the second Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form distorted CsCl12 cuboctahedra that share corners with nine CsCl12 cuboctahedra, corners with three equivalent CrCl6 octahedra, faces with seven CsCl12 cuboctahedra, and faces with four equivalent CrCl6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Cs–Cl bond distances ranging from 3.68–4.09 Å. Cr3+ is bonded to six Cl1- atoms to form CrCl6 octahedra that share corners with three equivalent CsCl12 cuboctahedra, faces with seven CsCl12 cuboctahedra, and a faceface with one CrCl6 octahedra. There are three shorter (2.29 Å) and three longer (2.45 Å) Cr–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to four Cs1+ and two equivalent Cr3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Cr3+ atom.

36 MATERIALS SCIENCE↗