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8 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Cs8Tl8O by Materials Project

Cs8Tl8O crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 6-coordinate geometry to six equivalent Tl atoms. There are three shorter (3.94 Å) and three longer (4.02 Å) Cs–Tl bond lengths. In the second Cs site, Cs is bonded in a single-bond geometry to five Tl and one O atom. There are a spread of Cs–Tl bond distances ranging from 4.00–4.42 Å. The Cs–O bond length is 2.95 Å. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded in a 9-coordinate geometry to six equivalent Cs and three equivalent Tl atoms. All Tl–Tl bond lengths are 3.24 Å. In the second Tl site, Tl is bonded in a 10-coordinate geometry to five Cs and five Tl atoms. There are two shorter (3.23 Å) and two longer (3.34 Å) Tl–Tl bond lengths. O is bonded in an octahedral geometry to six equivalent Cs atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3TlO3 by Materials Project

Cs3TlO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to four O2- atoms to form distorted CsO4 trigonal pyramids that share corners with five equivalent TlO4 tetrahedra and an edgeedge with one CsO4 trigonal pyramid. There are a spread of Cs–O bond distances ranging from 2.95–3.28 Å. In the second Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 3.06–3.42 Å. In the third Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 2.89–3.39 Å. Tl3+ is bonded to four O2- atoms to form TlO4 tetrahedra that share corners with five equivalent CsO4 trigonal pyramids and an edgeedge with one TlO4 tetrahedra. There are a spread of Tl–O bond distances ranging from 2.17–2.29 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 7-coordinate geometry to six Cs1+ and one Tl3+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Cs1+ and two equivalent Tl3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Cs1+ and one Tl3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3TlO3 by Materials Project

Cs3TlO3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 2.84–3.36 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 2.93–3.56 Å. In the third Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. There are two shorter (3.13 Å) and two longer (3.22 Å) Cs–O bond lengths. Tl3+ is bonded to four O2- atoms to form edge-sharing TlO4 tetrahedra. There are two shorter (2.18 Å) and two longer (2.27 Å) Tl–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Cs1+ and two equivalent Tl3+ atoms. In the second O2- site, O2- is bonded in a 7-coordinate geometry to six Cs1+ and one Tl3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsTlO3 by Materials Project

CsTlO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs is bonded to twelve equivalent O atoms to form CsO12 cuboctahedra that share corners with twelve equivalent CsO12 cuboctahedra, faces with six equivalent CsO12 cuboctahedra, and faces with eight equivalent TlO6 octahedra. All Cs–O bond lengths are 3.21 Å. Tl is bonded to six equivalent O atoms to form TlO6 octahedra that share corners with six equivalent TlO6 octahedra and faces with eight equivalent CsO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–O bond lengths are 2.27 Å. O is bonded to four equivalent Cs and two equivalent Tl atoms to form a mixture of distorted edge, face, and corner-sharing OCs4Tl2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on CsTlO2 by Materials Project

CsTlO2 is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Cs–O bond lengths are 3.03 Å. Tl3+ is bonded to six equivalent O2- atoms to form edge-sharing TlO6 octahedra. All Tl–O bond lengths are 2.39 Å. O2- is bonded to three equivalent Cs1+ and three equivalent Tl3+ atoms to form a mixture of distorted edge, face, and corner-sharing OCs3Tl3 octahedra. The corner-sharing octahedra tilt angles range from 0–40°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs4Tl2O by Materials Project

Cs4Tl2O crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in an L-shaped geometry to two equivalent Tl and two O atoms. Both Cs–Tl bond lengths are 4.61 Å. There are one shorter (2.81 Å) and one longer (2.93 Å) Cs–O bond lengths. In the second Cs site, Cs is bonded in a single-bond geometry to five equivalent Tl and one O atom. There are a spread of Cs–Tl bond distances ranging from 4.24–4.35 Å. The Cs–O bond length is 2.86 Å. Tl is bonded in a 11-coordinate geometry to seven Cs and four equivalent Tl atoms. There are two shorter (3.27 Å) and two longer (3.29 Å) Tl–Tl bond lengths. There are two inequivalent O sites. In the first O site, O is bonded to six Cs atoms to form face-sharing OCs6 octahedra. In the second O site, O is bonded to six equivalent Cs atoms to form face-sharing OCs6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on CsTl3O5 by Materials Project

CsTl3O5 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cs–O bond distances ranging from 2.99–3.52 Å. There are three inequivalent Tl3+ sites. In the first Tl3+ site, Tl3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TlO6 octahedra. The corner-sharing octahedra tilt angles range from 9–57°. There are a spread of Tl–O bond distances ranging from 2.24–2.46 Å. In the second Tl3+ site, Tl3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TlO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Tl–O bond distances ranging from 2.23–2.48 Å. In the third Tl3+ site, Tl3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TlO6 octahedra. The corner-sharing octahedra tilt angles range from 7–57°. There are a spread of Tl–O bond distances ranging from 2.18–2.76 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cs1+ and three Tl3+ atoms. In the second O2- site, O2- is bonded to six Tl3+ atoms to form OTl6 octahedra that share corners with three equivalent OCsTl3 tetrahedra, edges with four equivalent OTl6 octahedra, and an edgeedge with one OCsTl3 tetrahedra. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cs1+ and three Tl3+ atoms. In the fourth O2- site, O2- is bonded to one Cs1+ and three Tl3+ atoms to form distorted OCsTl3 tetrahedra that share corners with three equivalent OTl6 octahedra, corners with two equivalent OCsTl3 tetrahedra, and an edgeedge with one OTl6 octahedra. The corner-sharing octahedra tilt angles range from 8–13°. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Tl3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsTlO by Materials Project

CsTlO is trigonal omega-derived structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two CsTlO sheets oriented in the (1, 0, 0) direction. Cs1+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. There are two shorter (3.00 Å) and one longer (3.04 Å) Cs–O bond lengths. Tl1+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. There are one shorter (2.37 Å) and two longer (2.51 Å) Tl–O bond lengths. O2- is bonded to three equivalent Cs1+ and three equivalent Tl1+ atoms to form edge-sharing OCs3Tl3 octahedra.

36 MATERIALS SCIENCE↗