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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on TePb3 by Materials Project

(Pb)2PbTe crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two Pb sheets oriented in the (0, 0, 1) direction and two PbTe sheets oriented in the (0, 0, 1) direction. In each Pb sheet, Pb is bonded in a distorted square co-planar geometry to four equivalent Pb atoms. All Pb–Pb bond lengths are 3.43 Å. In each PbTe sheet, Pb is bonded in a square co-planar geometry to four equivalent Te atoms. All Pb–Te bond lengths are 3.43 Å. Te is bonded in a square co-planar geometry to four equivalent Pb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TePb3 by Materials Project

Pb3Te crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pb is bonded to eight equivalent Pb and four equivalent Te atoms to form distorted PbTe4Pb8 cuboctahedra that share corners with four equivalent TePb12 cuboctahedra, corners with fourteen equivalent PbTe4Pb8 cuboctahedra, edges with six equivalent TePb12 cuboctahedra, edges with twelve equivalent PbTe4Pb8 cuboctahedra, faces with four equivalent TePb12 cuboctahedra, and faces with sixteen equivalent PbTe4Pb8 cuboctahedra. There are a spread of Pb–Pb bond distances ranging from 3.52–3.62 Å. There are two shorter (3.53 Å) and two longer (3.61 Å) Pb–Te bond lengths. Te is bonded to twelve equivalent Pb atoms to form distorted TePb12 cuboctahedra that share corners with six equivalent TePb12 cuboctahedra, corners with twelve equivalent PbTe4Pb8 cuboctahedra, edges with eighteen equivalent PbTe4Pb8 cuboctahedra, faces with eight equivalent TePb12 cuboctahedra, and faces with twelve equivalent PbTe4Pb8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TePb3(ClO2)2 by Materials Project

Pb3Te(O2Cl)2 is Hazelwoodite-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four equivalent O2- and four Cl1- atoms. All Pb–O bond lengths are 2.54 Å. There are two shorter (3.31 Å) and two longer (3.38 Å) Pb–Cl bond lengths. In the second Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four equivalent O2- and four Cl1- atoms. All Pb–O bond lengths are 2.48 Å. There are two shorter (3.31 Å) and two longer (3.38 Å) Pb–Cl bond lengths. In the third Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four equivalent O2- and four Cl1- atoms. All Pb–O bond lengths are 2.43 Å. There are two shorter (3.36 Å) and two longer (3.41 Å) Pb–Cl bond lengths. Te4+ is bonded in a distorted trigonal pyramidal geometry to four equivalent O2- atoms. All Te–O bond lengths are 2.03 Å. O2- is bonded to three Pb2+ and one Te4+ atom to form a mixture of distorted edge and corner-sharing OTePb3 tetrahedra. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted hexagonal planar geometry to six Pb2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted hexagonal planar geometry to six Pb2+ atoms.

36 MATERIALS SCIENCE↗