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All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Materials Data on Cs3EuCl6 by Materials Project

Cs3EuCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve equivalent Cl1- atoms to form distorted CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent CsCl6 octahedra, and faces with four equivalent EuCl6 octahedra. All Cs–Cl bond lengths are 4.25 Å. In the second Cs1+ site, Cs1+ is bonded to six equivalent Cl1- atoms to form CsCl6 octahedra that share corners with six equivalent EuCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cs–Cl bond lengths are 3.28 Å. Eu3+ is bonded to six equivalent Cl1- atoms to form EuCl6 octahedra that share corners with six equivalent CsCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Eu–Cl bond lengths are 2.71 Å. Cl1- is bonded in a linear geometry to five Cs1+ and one Eu3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsEuCl3 by Materials Project

CsEuCl3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.50–3.90 Å. Eu2+ is bonded to six Cl1- atoms to form corner-sharing EuCl6 octahedra. The corner-sharing octahedra tilt angles range from 26–27°. There are two shorter (2.87 Å) and four longer (2.92 Å) Eu–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 Cs1+ and two equivalent Eu2+ atoms. In the second Cl1- site, Cl1- is bonded to two equivalent Cs1+ and two equivalent Eu2+ atoms to form distorted corner-sharing ClCs2Eu2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Cs2EuCl5 by Materials Project

Cs2EuCl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.60–4.14 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.56–3.90 Å. Eu3+ is bonded to six Cl1- atoms to form corner-sharing EuCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Eu–Cl bond distances ranging from 2.68–2.78 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+ and one Eu3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Eu3+ atom. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Cs1+ and one Eu3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted linear geometry to four Cs1+ and two equivalent Eu3+ atoms.

36 MATERIALS SCIENCE↗