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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Cs2PbO3 by Materials Project

Cs2PbO3 crystallizes in the orthorhombic Cmcm 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 3.01–3.63 Å. Pb4+ is bonded to five O2- atoms to form distorted edge-sharing PbO5 trigonal bipyramids. There are one shorter (2.07 Å) and four longer (2.23 Å) Pb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to six equivalent Cs1+ and one Pb4+ atom. In the second O2- site, O2- is bonded to four equivalent Cs1+ and two equivalent Pb4+ atoms to form a mixture of distorted edge, face, and corner-sharing OCs4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 37–48°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2PbO3 by Materials Project

Cs2PbO3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.04–3.30 Å. Pb4+ is bonded to five O2- atoms to form distorted edge-sharing PbO5 trigonal bipyramids. There are a spread of Pb–O bond distances ranging from 2.08–2.24 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Cs1+ and one Pb4+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Cs1+ and two equivalent Pb4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs4PbO4 by Materials Project

Cs4PbO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first 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 2.99–3.49 Å. In the second Cs1+ site, Cs1+ is bonded to four O2- atoms to form distorted CsO4 trigonal pyramids that share corners with four equivalent PbO4 tetrahedra and an edgeedge with one CsO4 trigonal pyramid. There are a spread of Cs–O bond distances ranging from 2.88–2.99 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 3.09–3.23 Å. In the fourth 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 2.86–3.63 Å. Pb4+ is bonded to four O2- atoms to form PbO4 tetrahedra that share corners with four equivalent CsO4 trigonal pyramids. There are three shorter (2.12 Å) and one longer (2.13 Å) Pb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Cs1+ and one Pb4+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Cs1+ and one Pb4+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Cs1+ and one Pb4+ atom. In the fourth O2- site, O2- is bonded to five Cs1+ and one Pb4+ atom to form a mixture of distorted edge and corner-sharing OCs5Pb octahedra. The corner-sharing octahedra tilt angles range from 43–46°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2PbO2 by Materials Project

Cs2PbO2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Cs–O bond distances ranging from 2.93–3.04 Å. In the second Cs1+ site, Cs1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 3.00–3.32 Å. In the third Cs1+ site, Cs1+ is bonded to five O2- atoms to form distorted edge-sharing CsO5 square pyramids. There are a spread of Cs–O bond distances ranging from 3.02–3.22 Å. In the fourth Cs1+ site, Cs1+ is bonded to five O2- atoms to form distorted edge-sharing CsO5 trigonal bipyramids. There are a spread of Cs–O bond distances ranging from 2.96–3.30 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.15–2.31 Å. In the second Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.16–2.29 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Cs1+ and two equivalent Pb2+ atoms to form distorted OCs4Pb2 octahedra that share corners with three equivalent OCs3Pb2 trigonal bipyramids and edges with eight OCs4Pb2 octahedra. In the second O2- site, O2- is bonded to five Cs1+ and one Pb2+ atom to form distorted OCs5Pb octahedra that share corners with three equivalent OCs5Pb octahedra, edges with four OCs4Pb2 octahedra, and edges with three equivalent OCs3Pb2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 16–20°. In the third O2- site, O2- is bonded to five Cs1+ and one Pb2+ atom to form distorted OCs5Pb octahedra that share corners with three equivalent OCs5Pb octahedra, a cornercorner with one OCs3Pb2 trigonal bipyramid, edges with seven OCs4Pb2 octahedra, and an edgeedge with one OCs3Pb2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 16–20°. In the fourth O2- site, O2- is bonded to three Cs1+ and two equivalent Pb2+ atoms to form distorted OCs3Pb2 trigonal bipyramids that share corners with four OCs4Pb2 octahedra, edges with four OCs5Pb octahedra, and an edgeedge with one OCs3Pb2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 30–79°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs4PbO3 by Materials Project

Cs4PbO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 2.81–3.31 Å. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 2.80–3.32 Å. In the third Cs1+ site, Cs1+ is bonded in a distorted water-like geometry to three O2- atoms. There are a spread of Cs–O bond distances ranging from 2.83–3.56 Å. In the fourth Cs1+ site, Cs1+ is bonded in a distorted water-like geometry to three O2- atoms. There are a spread of Cs–O bond distances ranging from 2.82–3.61 Å. In the fifth 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 3.07–3.64 Å. In the sixth 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 3.07–3.64 Å. In the seventh Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 3.03–3.42 Å. In the eighth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 3.02–3.41 Å. In the ninth Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Cs–O bond distances ranging from 3.13–3.36 Å. In the tenth Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (3.12 Å) and two longer (3.35 Å) Cs–O bond lengths. In the eleventh Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 2.92–3.53 Å. In the twelfth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 2.91–3.54 Å. In the thirteenth Cs1+ site, Cs1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 2.90–3.12 Å. In the fourteenth Cs1+ site, Cs1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 2.90–3.13 Å. In the fifteenth Cs1+ site, Cs1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Cs–O bond distances ranging from 2.78–2.96 Å. In the sixteenth Cs1+ site, Cs1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Cs–O bond distances ranging from 2.78–2.96 Å. There are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.19–2.25 Å. In the second Pb2+ site, Pb2+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.19–2.26 Å. In the third Pb2+ site, Pb2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are two shorter (2.20 Å) and one longer (2.25 Å) Pb–O bond lengths. In the fourth Pb2+ site, Pb2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are two shorter (2.20 Å) and one longer (2.25 Å) Pb–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Cs1+ and one Pb2+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Cs1+ and one Pb2+ atom. In the third O2- site, O2- is bonded to five Cs1+ and one Pb2+ atom to form distorted corner-sharing OCs5Pb octahedra. The corner-sharing octahedra tilt angles range from 43–44°. In the fourth O2- site, O2- is bonded to five Cs1+ and one Pb2+ atom to form distorted corner-sharing OCs5Pb octahedra. The corner-sharing octahedra tilt angles range from 43–44°. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to five Cs1+ and one Pb2+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to five Cs1+ and one Pb2+ atom. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to five Cs1+ and one Pb2+ atom. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to five Cs1+ and one Pb2+ atom. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to five Cs1+ and one Pb2+ atom. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to five Cs1+ and one Pb2+ atom. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to five Cs1+ and one Pb2+ atom. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to five Cs1+ and one Pb2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Pb2O3 by Materials Project

Cs2Pb2O3 crystallizes in the cubic I2_13 space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (3.21 Å) and three longer (3.30 Å) Cs–O bond lengths. Pb2+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent O2- atoms. All Pb–O bond lengths are 2.22 Å. O2- is bonded to four equivalent Cs1+ and two equivalent Pb2+ atoms to form a mixture of distorted face, edge, and corner-sharing OCs4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 56–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsPbO3 by Materials Project

CsPbO3 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 PbO6 octahedra. All Cs–O bond lengths are 3.17 Å. Pb is bonded to six equivalent O atoms to form PbO6 octahedra that share corners with six equivalent PbO6 octahedra and faces with eight equivalent CsO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pb–O bond lengths are 2.24 Å. O is bonded to four equivalent Cs and two equivalent Pb atoms to form a mixture of distorted edge, face, and corner-sharing OCs4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗