Materials Data on Rb6Mn2CrCl12 by Materials Project
Rb6CrMn2Cl12 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three 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 3.33–3.61 Å. In the second 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 3.30–3.61 Å. In the third 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 3.35–3.61 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 (2.55 Å) Cr–Cl bond lengths. Mn2+ is bonded to six Cl1- atoms to form corner-sharing MnCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.52 Å) and four longer (2.55 Å) Mn–Cl bond lengths. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to five Rb1+ and one Mn2+ atom to form distorted ClRb5Mn octahedra that share corners with seventeen ClRb4Cr2 octahedra, edges with eight ClRb5Mn octahedra, and faces with four equivalent ClRb4Mn2 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 Mn2+ atom to form distorted ClRb5Mn octahedra that share corners with seventeen ClRb4Mn2 octahedra, edges with eight equivalent ClRb5Mn octahedra, and faces with four equivalent ClRb4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the third Cl1- site, Cl1- is bonded to five Rb1+ and one Cr2+ atom to form distorted ClRb5Cr octahedra that share corners with seventeen ClRb4Cr2 octahedra, edges with eight ClRb5Mn octahedra, and faces with four equivalent ClRb4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the fourth 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 0–56°. In the fifth Cl1- site, Cl1- is bonded to four Rb1+ and two equivalent Mn2+ atoms to form a mixture of distorted edge, face, and corner-sharing ClRb4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1701285
- Report Number(s):
- mp-1219632
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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