Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Cl-Cs-Pb”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

7 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CsPbCl3 by Materials Project

CsPbCl3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with eight equivalent PbCl6 octahedra. All Cs–Cl bond lengths are 4.05 Å. Pb2+ is bonded to six equivalent Cl1- atoms to form PbCl6 octahedra that share corners with six equivalent PbCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pb–Cl bond lengths are 2.87 Å. Cl1- is bonded to four equivalent Cs1+ and two equivalent Pb2+ atoms to form a mixture of distorted edge, face, and corner-sharing ClCs4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsPbCl3 by Materials Project

CsPbCl3 is (Cubic) Perovskite structured and crystallizes in the trigonal R32 space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine equivalent Cl1- atoms. There are three shorter (3.77 Å) and six longer (4.08 Å) Cs–Cl bond lengths. Pb2+ is bonded to six equivalent Cl1- atoms to form corner-sharing PbCl6 octahedra. The corner-sharing octahedral tilt angles are 11°. All Pb–Cl bond lengths are 2.88 Å. Cl1- is bonded in a 5-coordinate geometry to three equivalent Cs1+ and two equivalent Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsPbCl3 by Materials Project

CsPbCl3 is Ilmenite-like structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.74–3.82 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are four shorter (3.74 Å) and two longer (3.82 Å) Cs–Cl bond lengths. Pb2+ is bonded to six Cl1- atoms to form corner-sharing PbCl6 octahedra. The corner-sharing octahedra tilt angles range from 11–20°. There are a spread of Pb–Cl bond distances ranging from 2.88–2.92 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted see-saw-like geometry to two equivalent Cs1+ and two equivalent Pb2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to two Cs1+ and two equivalent Pb2+ atoms. In the third Cl1- site, Cl1- is bonded to two equivalent Cs1+ and two equivalent Pb2+ atoms to form distorted corner-sharing ClCs2Pb2 trigonal pyramids. In the fourth Cl1- site, Cl1- is bonded in a distorted see-saw-like geometry to two equivalent Cs1+ and two equivalent Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsPb2Cl5 by Materials Project

CsPb2Cl5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are eight shorter (3.70 Å) and two longer (3.83 Å) Cs–Cl bond lengths. Pb2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Pb–Cl bond distances ranging from 2.78–3.27 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to two equivalent Cs1+ and four equivalent Pb2+ atoms to form distorted ClCs2Pb4 octahedra that share corners with six equivalent ClCs2Pb4 octahedra, corners with sixteen equivalent ClCs2Pb3 square pyramids, and faces with eight equivalent ClCs2Pb3 square pyramids. The corner-sharing octahedra tilt angles range from 0–36°. In the second Cl1- site, Cl1- is bonded to two equivalent Cs1+ and three equivalent Pb2+ atoms to form distorted ClCs2Pb3 square pyramids that share corners with four equivalent ClCs2Pb4 octahedra, corners with twelve equivalent ClCs2Pb3 square pyramids, edges with seven equivalent ClCs2Pb3 square pyramids, faces with two equivalent ClCs2Pb4 octahedra, and a faceface with one ClCs2Pb3 square pyramid. The corner-sharing octahedra tilt angles range from 45–58°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsPbCl3 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 CsPb2Cl5 by Materials Project

CsPb2Cl5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.46–4.01 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to five Cl1- atoms to form a mixture of distorted corner, edge, and face-sharing PbCl5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 66°. There are a spread of Pb–Cl bond distances ranging from 2.76–2.99 Å. In the second Pb2+ site, Pb2+ is bonded to six Cl1- atoms to form PbCl6 octahedra that share corners with two equivalent PbCl6 octahedra, a cornercorner with one PbCl5 trigonal bipyramid, an edgeedge with one PbCl5 trigonal bipyramid, and a faceface with one PbCl5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 18°. There are a spread of Pb–Cl bond distances ranging from 2.80–3.05 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+ and two Pb2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted see-saw-like geometry to one Cs1+ and three Pb2+ atoms. In the third Cl1- site, Cl1- is bonded to two equivalent Cs1+ and two Pb2+ atoms to form corner-sharing ClCs2Pb2 trigonal pyramids. In the fourth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to one Cs1+ and two Pb2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to one Cs1+ and two Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs4PbCl6 by Materials Project

Cs4PbCl6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six equivalent Cl1- atoms. All Cs–Cl bond lengths are 3.45 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight equivalent Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.64–3.78 Å. Pb2+ is bonded in an octahedral geometry to six equivalent Cl1- atoms. All Pb–Cl bond lengths are 2.93 Å. Cl1- is bonded to five Cs1+ and one Pb2+ atom to form a mixture of distorted face, edge, and corner-sharing ClCs5Pb octahedra. The corner-sharing octahedra tilt angles range from 0–65°.

36 MATERIALS SCIENCE↗