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6 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CsTlBr4 by Materials Project

CsTlBr4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.91–4.24 Å. Tl3+ is bonded in a tetrahedral geometry to four Br1- atoms. There are a spread of Tl–Br bond distances ranging from 2.61–2.65 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Tl3+ atom. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Tl3+ atom. In the third Br1- site, Br1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Tl3+ atom. In the fourth Br1- site, Br1- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Tl3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsTlBr3 by Materials Project

CsTlBr3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Cs is bonded to twelve Br atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and faces with eight equivalent TlBr6 octahedra. There are a spread of Cs–Br bond distances ranging from 4.09–4.21 Å. Tl is bonded to six Br atoms to form TlBr6 octahedra that share corners with six equivalent TlBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are three shorter (2.93 Å) and three longer (2.94 Å) Tl–Br bond lengths. There are three inequivalent Br sites. In the first Br site, Br is bonded to four equivalent Cs and two equivalent Tl atoms to form a mixture of distorted face, edge, and corner-sharing BrCs4Tl2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the second Br site, Br is bonded to four equivalent Cs and two equivalent Tl atoms to form a mixture of distorted face, edge, and corner-sharing BrCs4Tl2 octahedra. The corner-sharing octahedra tilt angles range from 2–62°. In the third Br site, Br is bonded to four equivalent Cs and two equivalent Tl atoms to form a mixture of distorted face, edge, and corner-sharing BrCs4Tl2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Cs3Tl2Br9 by Materials Project

Cs3Tl2Br9 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve Br1- atoms to form CsBr12 cuboctahedra that share corners with four equivalent CsBr12 cuboctahedra, an edgeedge with one TlBr4 tetrahedra, faces with two equivalent CsBr12 cuboctahedra, and faces with four equivalent TlBr6 octahedra. There are a spread of Cs–Br bond distances ranging from 3.96–4.25 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.76–4.11 Å. In the third Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.82–4.20 Å. There are two inequivalent Tl3+ sites. In the first Tl3+ site, Tl3+ is bonded to four Br1- atoms to form TlBr4 tetrahedra that share an edgeedge with one CsBr12 cuboctahedra. There are a spread of Tl–Br bond distances ranging from 2.61–2.68 Å. In the second Tl3+ site, Tl3+ is bonded to six Br1- atoms to form TlBr6 octahedra that share corners with two equivalent TlBr6 octahedra and faces with four equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Tl–Br bond distances ranging from 2.71–3.01 Å. There are nine inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to three Cs1+ and one Tl3+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to three Cs1+ and one Tl3+ atom. In the third Br1- site, Br1- is bonded in a distorted single-bond geometry to four Cs1+ and one Tl3+ atom. In the fourth Br1- site, Br1- is bonded in a distorted single-bond geometry to four Cs1+ and one Tl3+ atom. In the fifth Br1- site, Br1- is bonded in a distorted single-bond geometry to four Cs1+ and one Tl3+ atom. In the sixth Br1- site, Br1- is bonded in a distorted single-bond geometry to four Cs1+ and one Tl3+ atom. In the seventh Br1- site, Br1- is bonded in a distorted single-bond geometry to four Cs1+ and one Tl3+ atom. In the eighth Br1- site, Br1- is bonded to four Cs1+ and two equivalent Tl3+ atoms to form distorted face-sharing BrCs4Tl2 octahedra. In the ninth Br1- site, Br1- is bonded in a 1-coordinate geometry to two Cs1+ and one Tl3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3TlBr6 by Materials Project

Cs3TlBr6 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 Br1- atoms to form distorted CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, faces with four equivalent CsBr6 octahedra, and faces with four equivalent TlBr6 octahedra. All Cs–Br bond lengths are 4.38 Å. In the second Cs1+ site, Cs1+ is bonded to six equivalent Br1- atoms to form CsBr6 octahedra that share corners with six equivalent TlBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cs–Br bond lengths are 3.40 Å. Tl3+ is bonded to six equivalent Br1- atoms to form TlBr6 octahedra that share corners with six equivalent CsBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–Br bond lengths are 2.79 Å. Br1- is bonded in a linear geometry to five Cs1+ and one Tl3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsTlBr3 by Materials Project

CsTlBr3 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs is bonded to twelve equivalent Br atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and faces with eight TlBr6 octahedra. All Cs–Br bond lengths are 4.20 Å. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded to six equivalent Br atoms to form TlBr6 octahedra that share corners with six equivalent TlBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–Br bond lengths are 3.12 Å. In the second Tl site, Tl is bonded to six equivalent Br atoms to form TlBr6 octahedra that share corners with six equivalent TlBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–Br bond lengths are 2.81 Å. Br is bonded in a distorted linear geometry to four equivalent Cs and two Tl atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Tl2Br9 by Materials Project

Cs3Tl2Br9 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve CsBr12 cuboctahedra, faces with six CsBr12 cuboctahedra, and faces with five equivalent TlBr6 octahedra. There are a spread of Cs–Br bond distances ranging from 4.02–4.06 Å. In the second Cs1+ site, Cs1+ is bonded to twelve Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and faces with six equivalent TlBr6 octahedra. There are six shorter (3.95 Å) and six longer (4.02 Å) Cs–Br bond lengths. Tl3+ is bonded to six Br1- atoms to form TlBr6 octahedra that share corners with three equivalent TlBr6 octahedra and faces with eight CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.69 Å) and three longer (2.97 Å) Tl–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four Cs1+ and two equivalent Tl3+ atoms to form a mixture of distorted face and corner-sharing BrCs4Tl2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to four Cs1+ and one Tl3+ atom.

36 MATERIALS SCIENCE↗