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DOE OSTI2020

Materials Data on Rb3EuCl6 by Materials Project

Rb3EuCl6 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 3.58–3.95 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 3.29–3.74 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 3.35–3.77 Å. There are two inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Eu–Cl bond distances ranging from 2.70–2.76 Å. In the second Eu3+ site, Eu3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Eu–Cl bond distances ranging from 2.73–2.76 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Eu3+ atom. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Eu3+ atom. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Eu3+ atom. In the fourth Cl1- site, Cl1- is bonded to four Rb1+ and one Eu3+ atom to form distorted face-sharing ClRb4Eu square pyramids. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Rb1+ and one Eu3+ atom. In the sixth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Eu3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbEuCl3 by Materials Project

RbEuCl3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent Cl1- atoms to form RbCl12 cuboctahedra that share corners with twelve equivalent RbCl12 cuboctahedra, faces with six equivalent RbCl12 cuboctahedra, and faces with eight equivalent EuCl6 octahedra. All Rb–Cl bond lengths are 4.00 Å. Eu2+ is bonded to six equivalent Cl1- atoms to form EuCl6 octahedra that share corners with six equivalent EuCl6 octahedra and faces with eight equivalent RbCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Eu–Cl bond lengths are 2.83 Å. Cl1- is bonded in a linear geometry to four equivalent Rb1+ and two equivalent Eu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3EuCl6 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbEu2Cl5 by Materials Project

RbEu2Cl5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.21–3.63 Å. There are two inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Eu–Cl bond distances ranging from 2.97–3.13 Å. In the second Eu2+ site, Eu2+ is bonded to seven Cl1- atoms to form distorted edge-sharing EuCl7 pentagonal bipyramids. There are a spread of Eu–Cl bond distances ranging from 2.87–3.05 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to two equivalent Rb1+ and two equivalent Eu2+ atoms to form distorted ClRb2Eu2 tetrahedra that share corners with four equivalent ClRb2Eu3 square pyramids, corners with six ClRb2Eu2 tetrahedra, corners with two equivalent ClRb2Eu3 trigonal bipyramids, an edgeedge with one ClRb2Eu3 square pyramid, an edgeedge with one ClRb2Eu2 tetrahedra, and edges with two equivalent ClRb2Eu3 trigonal bipyramids. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three Eu2+ atoms. In the third Cl1- site, Cl1- is bonded to two equivalent Rb1+ and three Eu2+ atoms to form distorted ClRb2Eu3 trigonal bipyramids that share corners with four equivalent ClRb2Eu3 square pyramids, corners with four ClRb2Eu2 tetrahedra, corners with four equivalent ClRb2Eu3 trigonal bipyramids, an edgeedge with one ClRb2Eu3 square pyramid, edges with four ClEu4 tetrahedra, and a faceface with one ClRb2Eu3 square pyramid. In the fourth Cl1- site, Cl1- is bonded to two equivalent Rb1+ and three Eu2+ atoms to form distorted ClRb2Eu3 square pyramids that share corners with eight ClRb2Eu2 tetrahedra, corners with four equivalent ClRb2Eu3 trigonal bipyramids, edges with two equivalent ClRb2Eu3 square pyramids, edges with two ClRb2Eu2 tetrahedra, an edgeedge with one ClRb2Eu3 trigonal bipyramid, and a faceface with one ClRb2Eu3 trigonal bipyramid. In the fifth Cl1- site, Cl1- is bonded to four Eu2+ atoms to form distorted ClEu4 tetrahedra that share corners with four equivalent ClRb2Eu3 square pyramids, corners with six ClRb2Eu2 tetrahedra, corners with two equivalent ClRb2Eu3 trigonal bipyramids, an edgeedge with one ClRb2Eu3 square pyramid, an edgeedge with one ClEu4 tetrahedra, and edges with two equivalent ClRb2Eu3 trigonal bipyramids.

36 MATERIALS SCIENCE↗