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DOE OSTI2020

Materials Data on Rb2MnBr4 by Materials Project

Rb2MnBr4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.48–3.84 Å. Mn2+ is bonded to six Br1- atoms to form corner-sharing MnBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.68 Å) and four longer (2.70 Å) Mn–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to five equivalent Rb1+ and one Mn2+ atom to form distorted BrRb5Mn octahedra that share corners with seventeen BrRb5Mn octahedra, edges with eight equivalent BrRb5Mn octahedra, and faces with four equivalent BrRb4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the second Br1- site, Br1- is bonded to four equivalent Rb1+ and two equivalent Mn2+ atoms to form distorted BrRb4Mn2 octahedra that share corners with fourteen BrRb5Mn octahedra, edges with two equivalent BrRb4Mn2 octahedra, and faces with eight BrRb5Mn octahedra. The corner-sharing octahedra tilt angles range from 0–55°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3Mn2Br7 by Materials Project

Rb3Mn2Br7 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.47–3.84 Å. In the second Rb1+ site, Rb1+ is bonded to twelve Br1- atoms to form RbBr12 cuboctahedra that share corners with four equivalent RbBr12 cuboctahedra, faces with four equivalent RbBr12 cuboctahedra, and faces with eight equivalent MnBr6 octahedra. There are eight shorter (3.80 Å) and four longer (3.82 Å) Rb–Br bond lengths. Mn2+ is bonded to six Br1- atoms to form MnBr6 octahedra that share corners with five equivalent MnBr6 octahedra and faces with four equivalent RbBr12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Mn–Br bond distances ranging from 2.63–2.78 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four Rb1+ and two equivalent Mn2+ atoms to form a mixture of distorted corner, edge, and face-sharing BrRb4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the second Br1- site, Br1- is bonded to five equivalent Rb1+ and one Mn2+ atom to form distorted BrRb5Mn octahedra that share corners with sixteen BrRb4Mn2 octahedra, edges with eight equivalent BrRb5Mn octahedra, and faces with four equivalent BrRb4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 11–53°. In the third Br1- site, Br1- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent Mn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbMnBr3 by Materials Project

RbMnBr3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent Br1- atoms to form RbBr12 cuboctahedra that share corners with six equivalent RbBr12 cuboctahedra, corners with six equivalent MnBr6 octahedra, faces with eight equivalent RbBr12 cuboctahedra, and faces with six equivalent MnBr6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are six shorter (3.82 Å) and six longer (3.99 Å) Rb–Br bond lengths. Mn2+ is bonded to six equivalent Br1- atoms to form MnBr6 octahedra that share corners with six equivalent RbBr12 cuboctahedra, faces with six equivalent RbBr12 cuboctahedra, and faces with two equivalent MnBr6 octahedra. All Mn–Br bond lengths are 2.70 Å. Br1- is bonded in a 6-coordinate geometry to four equivalent Rb1+ and two equivalent Mn2+ atoms.

36 MATERIALS SCIENCE↗