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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CsI2Br by Materials Project

CsI2Br crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs is bonded in a 10-coordinate geometry to six I and four equivalent Br atoms. There are a spread of Cs–I bond distances ranging from 4.06–4.27 Å. There are a spread of Cs–Br bond distances ranging from 3.74–3.91 Å. There are two inequivalent I sites. In the first I site, I is bonded to four equivalent Cs and one I atom to form a mixture of edge and corner-sharing ICs4I trigonal bipyramids. The I–I bond length is 2.86 Å. In the second I site, I is bonded in a 1-coordinate geometry to two equivalent Cs, one I, and one Br atom. The I–Br bond length is 2.86 Å. Br is bonded in a 5-coordinate geometry to four equivalent Cs and one I atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Y2Br9 by Materials Project

Cs3Y2Br9 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Cs1+ is bonded to twelve Br1- atoms to form CsBr12 cuboctahedra that share corners with six equivalent CsBr12 cuboctahedra, corners with four equivalent YBr6 octahedra, faces with eight equivalent CsBr12 cuboctahedra, and faces with four equivalent YBr6 octahedra. The corner-sharing octahedra tilt angles range from 11–30°. There are a spread of Cs–Br bond distances ranging from 3.96–4.16 Å. Y3+ is bonded to six Br1- atoms to form YBr6 octahedra that share corners with six equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and a faceface with one YBr6 octahedra. There are three shorter (2.73 Å) and three longer (2.92 Å) Y–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted L-shaped geometry to four equivalent Cs1+ and two equivalent Y3+ atoms. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Y3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2IBr by Materials Project

Cs2IBr crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Cs2IBr ribbons oriented in the (0, 1, 0) direction. Cs1+ is bonded in a linear geometry to one I1- and one Br1- atom. The Cs–I bond length is 3.60 Å. The Cs–Br bond length is 3.35 Å. I1- is bonded in a linear geometry to two equivalent Cs1+ atoms. Br1- is bonded in a linear geometry to two equivalent Cs1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3YBr6 by Materials Project

(Cs)2CsYBr6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight cesium-133 molecules and one CsYBr6 framework. In the CsYBr6 framework, Cs1+ is bonded to six equivalent Br1- atoms to form CsBr6 octahedra that share corners with six equivalent YBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cs–Br bond lengths are 3.43 Å. Y3+ is bonded to six equivalent Br1- atoms to form YBr6 octahedra that share corners with six equivalent CsBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Y–Br bond lengths are 2.80 Å. Br1- is bonded in a linear geometry to one Cs1+ and one Y3+ atom.

36 MATERIALS SCIENCE↗