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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Rb2CrCl4 by Materials Project

Rb2CrCl4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Rb1+ is bonded to five Cl1- atoms to form a mixture of edge and corner-sharing RbCl5 square pyramids. There are four shorter (3.24 Å) and one longer (3.59 Å) Rb–Cl bond lengths. Cr2+ is bonded in a linear geometry to two equivalent Cl1- atoms. Both Cr–Cl bond lengths are 2.17 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a square co-planar geometry to four equivalent Rb1+ atoms. In the second Cl1- site, Cl1- is bonded in a linear geometry to one Rb1+ and one Cr2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2CrCl4 by Materials Project

Rb2CrCl4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Rb1+ is bonded in a distorted body-centered cubic geometry to eight equivalent Cl1- atoms. There are four shorter (3.14 Å) and four longer (3.50 Å) Rb–Cl bond lengths. Cr2+ is bonded in a body-centered cubic geometry to eight equivalent Cl1- atoms. All Cr–Cl bond lengths are 2.95 Å. Cl1- is bonded in a 4-coordinate geometry to four equivalent Rb1+ and two equivalent Cr2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbCrCl3 by Materials Project

RbCrCl3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.37–3.72 Å. There are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded to six Cl1- atoms to form face-sharing CrCl6 octahedra. There are a spread of Cr–Cl bond distances ranging from 2.38–2.87 Å. In the second Cr2+ site, Cr2+ is bonded to six Cl1- atoms to form face-sharing CrCl6 octahedra. There are a spread of Cr–Cl bond distances ranging from 2.38–2.85 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to three equivalent Rb1+ and two Cr2+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three equivalent Rb1+ and two Cr2+ atoms. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three equivalent Rb1+ and two Cr2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbCrCl3 by Materials Project

RbCrCl3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.45–3.72 Å. In the second Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.45–3.98 Å. There are three inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded to six Cl1- atoms to form face-sharing CrCl6 octahedra. There are a spread of Cr–Cl bond distances ranging from 2.39–2.83 Å. In the second Cr2+ site, Cr2+ is bonded to six Cl1- atoms to form face-sharing CrCl6 octahedra. There are a spread of Cr–Cl bond distances ranging from 2.38–2.83 Å. In the third Cr2+ site, Cr2+ is bonded to six Cl1- atoms to form face-sharing CrCl6 octahedra. There are a spread of Cr–Cl bond distances ranging from 2.40–2.80 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three Rb1+ and two Cr2+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three equivalent Rb1+ and two Cr2+ atoms. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Rb1+ and two Cr2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three equivalent Rb1+ and two Cr2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three Rb1+ and two Cr2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three equivalent Rb1+ and two Cr2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbCrCl3 by Materials Project

RbCrCl3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.45–3.60 Å. There are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded to six Cl1- atoms to form face-sharing CrCl6 octahedra. There are two shorter (2.39 Å) and four longer (2.61 Å) Cr–Cl bond lengths. In the second Cr2+ site, Cr2+ is bonded to six Cl1- atoms to form face-sharing CrCl6 octahedra. There are four shorter (2.42 Å) and two longer (2.75 Å) Cr–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three equivalent Rb1+ and two Cr2+ atoms. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three equivalent Rb1+ and two Cr2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2CrCl4 by Materials Project

Rb2CrCl4 is (La,Ba)CuO4 structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.40–3.60 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 (2.54 Å) Cr–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four equivalent Rb1+ and two equivalent Cr2+ atoms to form a mixture of distorted corner, edge, and face-sharing ClRb4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the second Cl1- site, Cl1- is bonded to five equivalent Rb1+ and one Cr2+ atom to form distorted ClRb5Cr octahedra that share corners with seventeen ClRb4Cr2 octahedra, edges with eight equivalent ClRb5Cr octahedra, and faces with four equivalent ClRb4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2CrCl4 by Materials Project

Rb2CrCl4 is (La,Ba)CuO4 structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.36–3.62 Å. Cr2+ is bonded to six Cl1- atoms to form corner-sharing CrCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.51 Å) and two longer (2.52 Å) Cr–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four equivalent Rb1+ and two equivalent Cr2+ atoms to form a mixture of distorted edge, face, and corner-sharing ClRb4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–57°. In the second Cl1- site, Cl1- is bonded to five equivalent Rb1+ and one Cr2+ atom to form distorted ClRb5Cr octahedra that share corners with seventeen ClRb4Cr2 octahedra, edges with eight equivalent ClRb5Cr octahedra, and faces with four equivalent ClRb4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–57°.

36 MATERIALS SCIENCE↗