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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Rb3HoCl6 by Materials Project

Rb3HoCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to twelve equivalent Cl1- atoms to form distorted RbCl12 cuboctahedra that share corners with twelve equivalent RbCl12 cuboctahedra, faces with six equivalent RbCl12 cuboctahedra, faces with four equivalent RbCl6 octahedra, and faces with four equivalent HoCl6 octahedra. All Rb–Cl bond lengths are 4.07 Å. In the second Rb1+ site, Rb1+ is bonded to six equivalent Cl1- atoms to form RbCl6 octahedra that share corners with six equivalent HoCl6 octahedra and faces with eight equivalent RbCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Rb–Cl bond lengths are 3.12 Å. Ho3+ is bonded to six equivalent Cl1- atoms to form HoCl6 octahedra that share corners with six equivalent RbCl6 octahedra and faces with eight equivalent RbCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ho–Cl bond lengths are 2.62 Å. Cl1- is bonded in a linear geometry to five Rb1+ and one Ho3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3HoCl6 by Materials Project

Rb3HoCl6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.53–3.84 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.25–3.68 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.29–3.71 Å. There are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in an octahedral geometry to six Cl1- atoms. There are two shorter (2.61 Å) and four longer (2.65 Å) Ho–Cl bond lengths. In the second Ho3+ site, Ho3+ is bonded in an octahedral geometry to six Cl1- atoms. There are two shorter (2.64 Å) and four longer (2.66 Å) Ho–Cl bond lengths. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Ho3+ atom. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Ho3+ atom. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Ho3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Ho3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Rb1+ and one Ho3+ atom. In the sixth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Ho3+ atom.

36 MATERIALS SCIENCE↗