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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ge2Pb5SO12 by Materials Project

Pb5Ge2SO12 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eight inequivalent Pb+3.60+ sites. In the first Pb+3.60+ site, Pb+3.60+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.21–2.90 Å. In the second Pb+3.60+ site, Pb+3.60+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.40–2.58 Å. In the third Pb+3.60+ site, Pb+3.60+ is bonded in a 4-coordinate geometry to four O2- atoms. There are one shorter (2.42 Å) and three longer (2.44 Å) Pb–O bond lengths. In the fourth Pb+3.60+ site, Pb+3.60+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.31–2.98 Å. In the fifth Pb+3.60+ site, Pb+3.60+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.24–2.76 Å. In the sixth Pb+3.60+ site, Pb+3.60+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.27–2.79 Å. In the seventh Pb+3.60+ site, Pb+3.60+ is bonded in a 6-coordinate geometry to three O2- atoms. There are two shorter (2.39 Å) and one longer (2.48 Å) Pb–O bond lengths. In the eighth Pb+3.60+ site, Pb+3.60+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.57–2.88 Å. There are four inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.78 Å) and one longer (1.79 Å) Ge–O bond length. In the second Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.77 Å) and three longer (1.79 Å) Ge–O bond length. In the third Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Ge–O bond distances ranging from 1.75–1.82 Å. In the fourth Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Ge–O bond distances ranging from 1.76–1.81 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.49–1.52 Å. In the second S2- site, S2- is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.49 Å) and one longer (1.51 Å) S–O bond length. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Pb+3.60+ and one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to two Pb+3.60+ and one S2- atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+3.60+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+3.60+ and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+3.60+ and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+3.60+ and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Pb+3.60+ and one S2- atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb+3.60+ and one S2- atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Pb+3.60+ and one Ge4+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Pb+3.60+ and one Ge4+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Pb+3.60+ and one Ge4+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Pb+3.60+ and one Ge4+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to three Pb+3.60+ and one S2- atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb+3.60+ and one S2- atom. In the fifteenth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Pb+3.60+ and one Ge4+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Pb+3.60+ and one Ge4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb+3.60+ and one Ge4+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Pb+3.60+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GePb(S2O7)3 by Materials Project

PbGe(S2O7)3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one PbGe(S2O7)3 sheet oriented in the (0, 0, 1) direction. Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.60–3.14 Å. Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.89–1.93 Å. There are six inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one GeO6 octahedra and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of S–O bond distances ranging from 1.43–1.64 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one GeO6 octahedra and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of S–O bond distances ranging from 1.43–1.63 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one GeO6 octahedra and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of S–O bond distances ranging from 1.42–1.68 Å. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one GeO6 octahedra and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of S–O bond distances ranging from 1.42–1.67 Å. In the fifth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one GeO6 octahedra and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of S–O bond distances ranging from 1.44–1.63 Å. In the sixth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one GeO6 octahedra and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of S–O bond distances ranging from 1.42–1.67 Å. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ge4+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ge4+ and one S6+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Ge4+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Ge4+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ge4+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Pb2+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ge4+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one Pb2+ and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one Pb2+ and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+ and one S6+ atom. In the eighteenth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the nineteenth O2- site, O2- is bonded in a single-bond geometry to one Pb2+ and one S6+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+ and one S6+ atom. In the twenty-first O2- site, O2- is bonded in a single-bond geometry to one Pb2+ and one S6+ atom.

36 MATERIALS SCIENCE↗