Materials Data on RbMgH12(ClO2)3 by Materials Project
RbCl3Mg(H2O)6 is High-temperature superconductor-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of two magnesium;hexahydrate molecules and one RbCl3 framework. In the RbCl3 framework, there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to six Cl1- atoms to form corner-sharing RbCl6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Rb–Cl bond distances ranging from 3.29–3.44 Å. In the second Rb1+ site, Rb1+ is bonded to six Cl1- atoms to form corner-sharing RbCl6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Rb–Cl bond distances ranging from 3.28–3.47 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to two Rb1+ atoms. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to two Rb1+ atoms. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to two equivalent Rb1+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent Rb1+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent Rb1+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Rb1+ atoms.
- Research Organization:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1291523
- Report Number(s):
- mp-759878
- Country of Publication:
- United States
- Language:
- English
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