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DOE OSTI2020

Materials Data on Ca3PbSe4 by Materials Project

Ca3PbSe4 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six Se2- atoms to form CaSe6 octahedra that share corners with six equivalent CaSe6 octahedra, edges with four equivalent PbSe6 octahedra, and edges with eight CaSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are two shorter (3.01 Å) and four longer (3.03 Å) Ca–Se bond lengths. In the second Ca2+ site, Ca2+ is bonded to six Se2- atoms to form CaSe6 octahedra that share corners with two equivalent CaSe6 octahedra, corners with four equivalent PbSe6 octahedra, edges with two equivalent PbSe6 octahedra, and edges with ten CaSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are four shorter (2.96 Å) and two longer (3.03 Å) Ca–Se bond lengths. Pb2+ is bonded to six Se2- atoms to form PbSe6 octahedra that share corners with two equivalent PbSe6 octahedra, corners with four equivalent CaSe6 octahedra, edges with two equivalent PbSe6 octahedra, and edges with ten CaSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (3.03 Å) and four longer (3.09 Å) Pb–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six Ca2+ atoms to form a mixture of edge and corner-sharing SeCa6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Se2- site, Se2- is bonded to four Ca2+ and two equivalent Pb2+ atoms to form SeCa4Pb2 octahedra that share corners with six equivalent SeCa4Pb2 octahedra and edges with twelve SeCa6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the third Se2- site, Se2- is bonded to four equivalent Ca2+ and two equivalent Pb2+ atoms to form a mixture of edge and corner-sharing SeCa4Pb2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CaPb3Se4 by Materials Project

CaPb3Se4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ca2+ is bonded to six Se2- atoms to form CaSe6 octahedra that share corners with six equivalent PbSe6 octahedra, edges with two equivalent CaSe6 octahedra, and edges with ten PbSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. All Ca–Se bond lengths are 3.03 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to six Se2- atoms to form PbSe6 octahedra that share corners with six equivalent PbSe6 octahedra, edges with four equivalent CaSe6 octahedra, and edges with eight PbSe6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. All Pb–Se bond lengths are 3.09 Å. In the second Pb2+ site, Pb2+ is bonded to six Se2- atoms to form PbSe6 octahedra that share corners with six equivalent CaSe6 octahedra, edges with two equivalent CaSe6 octahedra, and edges with ten PbSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. All Pb–Se bond lengths are 3.15 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one Ca2+ and five Pb2+ atoms to form a mixture of edge and corner-sharing SeCaPb5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Se2- site, Se2- is bonded to two equivalent Ca2+ and four Pb2+ atoms to form SeCa2Pb4 octahedra that share corners with six equivalent SeCa2Pb4 octahedra and edges with twelve SeCaPb5 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CaPbSe2 by Materials Project

CaPbSe2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ca2+ is bonded to six Se2- atoms to form CaSe6 octahedra that share corners with six equivalent CaSe6 octahedra, edges with four equivalent CaSe6 octahedra, and edges with eight equivalent PbSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (3.05 Å) and two longer (3.06 Å) Ca–Se bond lengths. Pb2+ is bonded to six Se2- atoms to form PbSe6 octahedra that share corners with six equivalent PbSe6 octahedra, edges with four equivalent PbSe6 octahedra, and edges with eight equivalent CaSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (3.05 Å) and two longer (3.06 Å) Pb–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Ca2+ and four equivalent Pb2+ atoms to form a mixture of corner and edge-sharing SeCa2Pb4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Se2- site, Se2- is bonded to four equivalent Ca2+ and two equivalent Pb2+ atoms to form SeCa4Pb2 octahedra that share corners with six equivalent SeCa4Pb2 octahedra and edges with twelve SeCa2Pb4 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗