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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on SiPb4(ClO)4 by Materials Project

Pb4Si(OCl)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to two O2- and three Cl1- atoms. There are one shorter (2.34 Å) and one longer (2.38 Å) Pb–O bond lengths. There are a spread of Pb–Cl bond distances ranging from 2.84–3.27 Å. In the second Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to two O2- and seven Cl1- atoms. There are one shorter (2.41 Å) and one longer (2.56 Å) Pb–O bond lengths. There are a spread of Pb–Cl bond distances ranging from 2.90–3.65 Å. In the third Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to two O2- and three Cl1- atoms. There are one shorter (2.30 Å) and one longer (2.33 Å) Pb–O bond lengths. There are a spread of Pb–Cl bond distances ranging from 2.93–3.18 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to three O2- and five Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.52–2.59 Å. There are a spread of Pb–Cl bond distances ranging from 3.05–3.34 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.65 Å) and one longer (1.66 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Pb2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Pb2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Pb2+ and one Si4+ atom. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to five Pb2+ atoms. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Pb2+ atoms. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Pb2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted square co-planar geometry to four Pb2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiPb7(ClO4)2 by Materials Project

(PbO)4Pb3Si(O2Cl)2 crystallizes in the orthorhombic Amm2 space group. The structure is two-dimensional and consists of two Pb3Si(O2Cl)2 sheets oriented in the (0, 1, 0) direction and two PbO sheets oriented in the (0, 1, 0) direction. In each Pb3Si(O2Cl)2 sheet, there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to four equivalent O2- and four Cl1- atoms. All Pb–O bond lengths are 2.51 Å. There are two shorter (3.09 Å) and two longer (3.13 Å) Pb–Cl bond lengths. In the second Pb2+ site, Pb2+ is bonded to four equivalent O2- atoms to form distorted PbO4 trigonal pyramids that share corners with four equivalent SiClO4 square pyramids. All Pb–O bond lengths are 2.51 Å. Si4+ is bonded to four equivalent O2- and one Cl1- atom to form distorted SiClO4 square pyramids that share corners with four equivalent PbO4 trigonal pyramids. All Si–O bond lengths are 1.74 Å. The Si–Cl bond length is 2.56 Å. O2- is bonded in a 1-coordinate geometry to three Pb2+ and one Si4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four equivalent Pb2+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four equivalent Pb2+ and one Si4+ atom. In each PbO sheet, there are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Pb–O bond lengths are 2.37 Å. In the second Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Pb–O bond lengths are 2.37 Å. In the third Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Pb–O bond lengths are 2.33 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Pb–O bond lengths are 2.33 Å. O2- is bonded to four Pb2+ atoms to form a mixture of corner and edge-sharing OPb4 tetrahedra.

36 MATERIALS SCIENCE↗