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Materials Data on Ca43Al16Pb13 by Materials Project

Ca43Al16Pb13 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are ten inequivalent Ca sites. In the first Ca site, Ca is bonded in a distorted square co-planar geometry to one Ca, two equivalent Al, and two equivalent Pb atoms. The Ca–Ca bond length is 3.89 Å. Both Ca–Al bond lengths are 3.20 Å. Both Ca–Pb bond lengths are 3.32 Å. In the second Ca site, Ca is bonded to two equivalent Al and three Pb atoms to form distorted CaAl2Pb3 trigonal bipyramids that share corners with two equivalent CaPb6 octahedra, corners with five CaAl2Pb3 trigonal bipyramids, edges with two equivalent CaAl2Pb3 trigonal bipyramids, and faces with four CaAl2Pb3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 51°. Both Ca–Al bond lengths are 3.24 Å. There are two shorter (3.39 Å) and one longer (3.69 Å) Ca–Pb bond lengths. In the third Ca site, Ca is bonded in a distorted square co-planar geometry to one Ca, two Al, and two equivalent Pb atoms. The Ca–Ca bond length is 3.92 Å. There are one shorter (3.19 Å) and one longer (3.22 Å) Ca–Al bond lengths. Both Ca–Pb bond lengths are 3.33 Å. In the fourth Ca site, Ca is bonded to two Al and three Pb atoms to form distorted CaAl2Pb3 trigonal bipyramids that share corners with two equivalent CaPb6 octahedra, corners with five CaAl2Pb3 trigonal bipyramids, edges with two equivalent CaAl2Pb3 trigonal bipyramids, and faces with four CaAl2Pb3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 49°. There are one shorter (3.24 Å) and one longer (3.25 Å) Ca–Al bond lengths. There are two shorter (3.37 Å) and one longer (3.67 Å) Ca–Pb bond lengths. In the fifth Ca site, Ca is bonded to six Pb atoms to form distorted corner-sharing CaPb6 octahedra. There are three shorter (3.44 Å) and three longer (3.63 Å) Ca–Pb bond lengths. In the sixth Ca site, Ca is bonded in a cuboctahedral geometry to twelve Ca atoms. In the seventh Ca site, Ca is bonded in a 6-coordinate geometry to three Al and three Pb atoms. There are one shorter (3.26 Å) and two longer (3.28 Å) Ca–Al bond lengths. There are one shorter (3.25 Å) and two longer (3.37 Å) Ca–Pb bond lengths. In the eighth Ca site, Ca is bonded in a 6-coordinate geometry to three Al and three Pb atoms. There are two shorter (3.27 Å) and one longer (3.29 Å) Ca–Al bond lengths. There are two shorter (3.28 Å) and one longer (3.39 Å) Ca–Pb bond lengths. In the ninth Ca site, Ca is bonded in a 6-coordinate geometry to three equivalent Al and three equivalent Pb atoms. All Ca–Al bond lengths are 3.26 Å. All Ca–Pb bond lengths are 3.35 Å. In the tenth Ca site, Ca is bonded in a 6-coordinate geometry to three equivalent Al and three equivalent Pb atoms. All Ca–Al bond lengths are 3.28 Å. All Ca–Pb bond lengths are 3.31 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 9-coordinate geometry to six Ca and three Al atoms. There are two shorter (2.70 Å) and one longer (2.72 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 9-coordinate geometry to six Ca and three Al atoms. There are one shorter (2.70 Å) and two longer (2.72 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 9-coordinate geometry to six Ca and three equivalent Al atoms. In the fourth Al site, Al is bonded in a 9-coordinate geometry to six Ca and three equivalent Al atoms. There are three inequivalent Pb sites. In the first Pb site, Pb is bonded in a 9-coordinate geometry to nine Ca atoms. In the second Pb site, Pb is bonded in a 9-coordinate geometry to nine Ca atoms. In the third Pb site, Pb is bonded in a cuboctahedral geometry to twelve Ca atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pb3C6(N3O4)2 by Materials Project

Pb3C6(N3O4)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Pb+3.33+ sites. In the first Pb+3.33+ site, Pb+3.33+ is bonded in a 7-coordinate geometry to one N3- and six O2- atoms. The Pb–N bond length is 2.44 Å. There are a spread of Pb–O bond distances ranging from 2.26–3.01 Å. In the second Pb+3.33+ site, Pb+3.33+ is bonded in a 7-coordinate geometry to one N3- and six O2- atoms. The Pb–N bond length is 2.45 Å. There are a spread of Pb–O bond distances ranging from 2.27–3.06 Å. In the third Pb+3.33+ site, Pb+3.33+ is bonded in a 8-coordinate geometry to two N3- and six O2- atoms. There are one shorter (2.32 Å) and one longer (2.34 Å) Pb–N bond lengths. There are a spread of Pb–O bond distances ranging from 2.15–2.80 Å. There are six inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.33 Å) and one longer (1.39 Å) C–N bond length. The C–O bond length is 1.29 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.35 Å) and one longer (1.36 Å) C–N bond length. The C–O bond length is 1.30 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. Both C–N bond lengths are 1.37 Å. The C–O bond length is 1.27 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.35 Å) and one longer (1.36 Å) C–N bond length. The C–O bond length is 1.29 Å. In the fifth C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.34 Å) and one longer (1.40 Å) C–N bond length. The C–O bond length is 1.28 Å. In the sixth C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. Both C–N bond lengths are 1.37 Å. The C–O bond length is 1.26 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the second N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one Pb+3.33+ and two C4+ atoms. In the third N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one Pb+3.33+ and two C4+ atoms. In the fourth N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the fifth N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one Pb+3.33+ and two C4+ atoms. In the sixth N3- site, N3- is bonded in a 2-coordinate geometry to one Pb+3.33+ and two C4+ atoms. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three Pb+3.33+ and one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two Pb+3.33+ and one C4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Pb+3.33+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to two Pb+3.33+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to three Pb+3.33+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Pb+3.33+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Pb+3.33+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Pb+3.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSrPb6 by Materials Project

BaSrPb6 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded to twelve Pb atoms to form BaPb12 cuboctahedra that share corners with six equivalent BaPb12 cuboctahedra, corners with six SrPb12 cuboctahedra, faces with three equivalent BaPb12 cuboctahedra, and faces with three equivalent SrPb12 cuboctahedra. There are nine shorter (3.64 Å) and three longer (3.65 Å) Ba–Pb bond lengths. In the second Ba site, Ba is bonded to twelve Pb atoms to form BaPb12 cuboctahedra that share corners with three equivalent SrPb12 cuboctahedra, corners with nine BaPb12 cuboctahedra, and faces with six SrPb12 cuboctahedra. There are a spread of Ba–Pb bond distances ranging from 3.63–3.65 Å. In the third Ba site, Ba is bonded to twelve Pb atoms to form BaPb12 cuboctahedra that share corners with nine BaPb12 cuboctahedra, faces with three equivalent BaPb12 cuboctahedra, and faces with four SrPb12 cuboctahedra. There are a spread of Ba–Pb bond distances ranging from 3.63–3.67 Å. There are three inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve Pb atoms to form SrPb12 cuboctahedra that share corners with three equivalent BaPb12 cuboctahedra, corners with six equivalent SrPb12 cuboctahedra, a faceface with one SrPb12 cuboctahedra, and faces with six BaPb12 cuboctahedra. There are nine shorter (3.63 Å) and three longer (3.65 Å) Sr–Pb bond lengths. In the second Sr site, Sr is bonded to twelve Pb atoms to form SrPb12 cuboctahedra that share corners with three equivalent BaPb12 cuboctahedra, corners with six equivalent SrPb12 cuboctahedra, faces with three equivalent BaPb12 cuboctahedra, and faces with four SrPb12 cuboctahedra. There are nine shorter (3.63 Å) and three longer (3.65 Å) Sr–Pb bond lengths. In the third Sr site, Sr is bonded to twelve Pb atoms to form SrPb12 cuboctahedra that share corners with three equivalent BaPb12 cuboctahedra, corners with six equivalent SrPb12 cuboctahedra, faces with three equivalent SrPb12 cuboctahedra, and faces with four BaPb12 cuboctahedra. There are nine shorter (3.63 Å) and three longer (3.64 Å) Sr–Pb bond lengths. There are six inequivalent Pb sites. In the first Pb site, Pb is bonded in a distorted square co-planar geometry to three Ba and one Sr atom. In the second Pb site, Pb is bonded in a distorted square co-planar geometry to two Ba and two equivalent Sr atoms. In the third Pb site, Pb is bonded in a distorted square co-planar geometry to one Ba and three Sr atoms. In the fourth Pb site, Pb is bonded in a distorted square co-planar geometry to one Ba and three Sr atoms. In the fifth Pb site, Pb is bonded in a 4-coordinate geometry to three Ba and one Sr atom. In the sixth Pb site, Pb is bonded in a 4-coordinate geometry to two equivalent Ba and two Sr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe2P4Pb3O17 by Materials Project

Fe2Pb3P4O17 crystallizes in the tetragonal P4_1 space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.06 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.07 Å. There are three inequivalent Pb+2.67+ sites. In the first Pb+2.67+ site, Pb+2.67+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.56–2.85 Å. In the second Pb+2.67+ site, Pb+2.67+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.45–3.03 Å. In the third Pb+2.67+ site, Pb+2.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.46–2.54 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 36–46°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 37–45°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 39–46°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 39–46°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+, one Pb+2.67+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+, one Pb+2.67+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+, one Pb+2.67+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+, one Pb+2.67+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+, one Pb+2.67+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Fe3+, one Pb+2.67+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one Pb+2.67+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+, one Pb+2.67+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+, one Pb+2.67+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+2.67+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+2.67+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+2.67+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+2.67+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+, one Pb+2.67+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to two Pb+2.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pb3ClO3 by Materials Project

(Pb6O6Cl)2Cl2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is two-dimensional and consists of two hydrochloric acid molecules and one Pb6O6Cl sheet oriented in the (0, 1, 0) direction. In the Pb6O6Cl sheet, there are six inequivalent Pb sites. In the first Pb site, Pb is bonded in a distorted T-shaped geometry to three O atoms. There are one shorter (2.17 Å) and two longer (2.40 Å) Pb–O bond lengths. In the second Pb site, Pb is bonded in a 4-coordinate geometry to four O atoms. There are two shorter (2.41 Å) and two longer (2.44 Å) Pb–O bond lengths. In the third Pb site, Pb is bonded in a 3-coordinate geometry to three O atoms. There are one shorter (2.15 Å) and two longer (2.49 Å) Pb–O bond lengths. In the fourth Pb site, Pb is bonded in a distorted trigonal bipyramidal geometry to four O and one Cl atom. All Pb–O bond lengths are 2.18 Å. The Pb–Cl bond length is 2.60 Å. In the fifth Pb site, Pb is bonded in a 3-coordinate geometry to three O atoms. There are one shorter (2.16 Å) and two longer (2.42 Å) Pb–O bond lengths. In the sixth Pb site, Pb is bonded in a distorted T-shaped geometry to three O atoms. There are one shorter (2.18 Å) and two longer (2.35 Å) Pb–O bond lengths. There are four inequivalent O sites. In the first O site, O is bonded to four Pb atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the second O site, O is bonded to four Pb atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the third O site, O is bonded in a linear geometry to two Pb atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to two Pb atoms. Cl is bonded in a single-bond geometry to one Pb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pb7O16 by Materials Project

Pb7O16 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are five inequivalent Pb sites. In the first Pb site, Pb is bonded to six O atoms to form a mixture of edge and corner-sharing PbO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Pb–O bond distances ranging from 2.18–2.26 Å. In the second Pb site, Pb is bonded to six O atoms to form a mixture of edge and corner-sharing PbO6 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of Pb–O bond distances ranging from 2.14–2.28 Å. In the third Pb site, Pb is bonded to six O atoms to form a mixture of edge and corner-sharing PbO6 octahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Pb–O bond distances ranging from 2.18–2.24 Å. In the fourth Pb site, Pb is bonded to six O atoms to form a mixture of edge and corner-sharing PbO6 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of Pb–O bond distances ranging from 2.15–2.28 Å. In the fifth Pb site, Pb is bonded to six O atoms to form a mixture of edge and corner-sharing PbO6 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of Pb–O bond distances ranging from 2.18–2.27 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three Pb atoms. In the second O site, O is bonded in a trigonal planar geometry to three Pb atoms. In the third O site, O is bonded in a bent 120 degrees geometry to two Pb atoms. In the fourth O site, O is bonded in a trigonal planar geometry to three Pb atoms. In the fifth O site, O is bonded in a water-like geometry to two Pb atoms. In the sixth O site, O is bonded in a trigonal planar geometry to three Pb atoms. In the seventh O site, O is bonded in a trigonal planar geometry to three Pb atoms. In the eighth O site, O is bonded in a bent 120 degrees geometry to two Pb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiPb(OF3)2 by Materials Project

(Pb2Si2(OF4)3)2O2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of eight water molecules and one Pb2Si2(OF4)3 framework. In the Pb2Si2(OF4)3 framework, there are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 8-coordinate geometry to two O and six F atoms. There are one shorter (2.64 Å) and one longer (2.65 Å) Pb–O bond lengths. There are a spread of Pb–F bond distances ranging from 2.46–2.76 Å. In the second Pb site, Pb is bonded in a 10-coordinate geometry to four O and six F atoms. There are a spread of Pb–O bond distances ranging from 2.34–2.76 Å. There are a spread of Pb–F bond distances ranging from 2.36–2.75 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in an octahedral geometry to six F atoms. There are a spread of Si–F bond distances ranging from 1.69–1.73 Å. In the second Si site, Si is bonded in an octahedral geometry to six F atoms. There are a spread of Si–F bond distances ranging from 1.70–1.75 Å. There are three inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two Pb atoms. In the second O site, O is bonded in a bent 120 degrees geometry to two equivalent Pb atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two Pb atoms. There are twelve inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Pb and one Si atom. In the second F site, F is bonded in a distorted single-bond geometry to one Pb and one Si atom. In the third F site, F is bonded in a distorted single-bond geometry to one Pb and one Si atom. In the fourth F site, F is bonded in a single-bond geometry to one Pb and one Si atom. In the fifth F site, F is bonded in a distorted bent 150 degrees geometry to one Pb and one Si atom. In the sixth F site, F is bonded in a distorted single-bond geometry to one Pb and one Si atom. In the seventh F site, F is bonded in a single-bond geometry to one Pb and one Si atom. In the eighth F site, F is bonded in a distorted single-bond geometry to one Pb and one Si atom. In the ninth F site, F is bonded in a single-bond geometry to one Pb and one Si atom. In the tenth F site, F is bonded in a distorted linear geometry to one Pb and one Si atom. In the eleventh F site, F is bonded in a single-bond geometry to one Pb and one Si atom. In the twelfth F site, F is bonded in a distorted single-bond geometry to one Pb and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pb5SO8 by Materials Project

Pb5SO8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent Pb+3.60+ sites. In the first Pb+3.60+ site, Pb+3.60+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.27–2.34 Å. In the second Pb+3.60+ site, Pb+3.60+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.37–2.48 Å. In the third Pb+3.60+ site, Pb+3.60+ is bonded in a 6-coordinate geometry to three O2- atoms. There are two shorter (2.31 Å) and one longer (2.33 Å) Pb–O bond lengths. In the fourth 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 2.29–3.03 Å. In the fifth Pb+3.60+ site, Pb+3.60+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.23–2.49 Å. S2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.49–1.51 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pb+3.60+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Pb+3.60+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Pb+3.60+ and one S2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Pb+3.60+ and one S2- atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb+3.60+ and one S2- atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the seventh O2- site, O2- is bonded to four Pb+3.60+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the eighth O2- site, O2- is bonded to four Pb+3.60+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pb3Cl4O2F by Materials Project

Pb3O2Cl4F crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Pb sites. In the first Pb site, Pb is bonded in a 4-coordinate geometry to one O, six Cl, and one F atom. The Pb–O bond length is 2.54 Å. There are a spread of Pb–Cl bond distances ranging from 2.81–3.11 Å. The Pb–F bond length is 2.70 Å. In the second Pb site, Pb is bonded in a 4-coordinate geometry to three O, three Cl, and one F atom. There are a spread of Pb–O bond distances ranging from 2.30–2.68 Å. There are a spread of Pb–Cl bond distances ranging from 3.10–3.22 Å. The Pb–F bond length is 2.58 Å. In the third Pb site, Pb is bonded in a 5-coordinate geometry to one O, three Cl, and two equivalent F atoms. The Pb–O bond length is 2.39 Å. There are a spread of Pb–Cl bond distances ranging from 2.95–3.16 Å. There are one shorter (2.52 Å) and one longer (2.55 Å) Pb–F bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to two Pb and one Cl atom. The O–Cl bond length is 2.46 Å. In the second O site, O is bonded in a trigonal non-coplanar geometry to three Pb atoms. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a 4-coordinate geometry to four Pb atoms. In the second Cl site, Cl is bonded in a 1-coordinate geometry to four Pb and one O atom. In the third Cl site, Cl is bonded in a distorted water-like geometry to two Pb atoms. In the fourth Cl site, Cl is bonded in a 1-coordinate geometry to two equivalent Pb atoms. F is bonded to four Pb atoms to form edge-sharing FPb4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgPb5 by Materials Project

MgPb5 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one MgPb5 sheet oriented in the (0, 0, 1) direction. Mg is bonded in a 10-coordinate geometry to ten Pb atoms. There are a spread of Mg–Pb bond distances ranging from 3.33–3.55 Å. There are five inequivalent Pb sites. In the first Pb site, Pb is bonded in a 12-coordinate geometry to two equivalent Mg and two equivalent Pb atoms. Both Pb–Pb bond lengths are 3.40 Å. In the second Pb site, Pb is bonded in a 12-coordinate geometry to two equivalent Mg and one Pb atom. The Pb–Pb bond length is 3.41 Å. In the third Pb site, Pb is bonded in a distorted single-bond geometry to one Mg and two equivalent Pb atoms. Both Pb–Pb bond lengths are 3.38 Å. In the fourth Pb site, Pb is bonded in a 12-coordinate geometry to two equivalent Mg atoms. In the fifth Pb site, Pb is bonded in a 12-coordinate geometry to three equivalent Mg and five Pb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag3Pd13Pb6 by Materials Project

Pd13Ag3Pb6 crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. there are eight inequivalent Pd sites. In the first Pd site, Pd is bonded in a 6-coordinate geometry to five Pd, two Ag, and four Pb atoms. There are a spread of Pd–Pd bond distances ranging from 2.96–3.14 Å. Both Pd–Ag bond lengths are 2.84 Å. There are a spread of Pd–Pb bond distances ranging from 2.78–2.92 Å. In the second Pd site, Pd is bonded in a 4-coordinate geometry to six Pd, two Ag, and five Pb atoms. There are a spread of Pd–Pd bond distances ranging from 2.88–3.11 Å. There are one shorter (2.84 Å) and one longer (3.31 Å) Pd–Ag bond lengths. There are a spread of Pd–Pb bond distances ranging from 2.80–3.28 Å. In the third Pd site, Pd is bonded in a 6-coordinate geometry to five Pd, three Ag, and three Pb atoms. There are a spread of Pd–Pd bond distances ranging from 2.95–3.16 Å. There are a spread of Pd–Ag bond distances ranging from 2.75–2.89 Å. There are a spread of Pd–Pb bond distances ranging from 2.73–2.88 Å. In the fourth Pd site, Pd is bonded to six Pd, two equivalent Ag, and four Pb atoms to form distorted PdAg2Pd6Pb4 cuboctahedra that share corners with two equivalent PdAg2Pd6Pb4 cuboctahedra and faces with four equivalent PdAgPd6Pb5 cuboctahedra. There are two shorter (2.86 Å) and two longer (3.01 Å) Pd–Pd bond lengths. Both Pd–Ag bond lengths are 2.92 Å. There are two shorter (2.94 Å) and two longer (3.00 Å) Pd–Pb bond lengths. In the fifth Pd site, Pd is bonded in a 12-coordinate geometry to six Pd, two equivalent Ag, and four Pb atoms. There are two shorter (2.82 Å) and two longer (3.10 Å) Pd–Pd bond lengths. Both Pd–Ag bond lengths are 2.88 Å. There are two shorter (2.80 Å) and two longer (2.90 Å) Pd–Pb bond lengths. In the sixth Pd site, Pd is bonded in a 11-coordinate geometry to five Pd, one Ag, and five Pb atoms. There are one shorter (2.98 Å) and one longer (3.08 Å) Pd–Pd bond lengths. The Pd–Ag bond length is 2.81 Å. There are a spread of Pd–Pb bond distances ranging from 2.82–3.06 Å. In the seventh Pd site, Pd is bonded in a 12-coordinate geometry to six Pd, two equivalent Ag, and four Pb atoms. Both Pd–Ag bond lengths are 2.88 Å. There are two shorter (2.75 Å) and two longer (2.86 Å) Pd–Pb bond lengths. In the eighth Pd site, Pd is bonded to six Pd, one Ag, and five Pb atoms to form distorted PdAgPd6Pb5 cuboctahedra that share a cornercorner with one PdAgPd6Pb5 cuboctahedra and faces with four PdAg2Pd6Pb4 cuboctahedra. The Pd–Ag bond length is 2.94 Å. There are a spread of Pd–Pb bond distances ranging from 2.89–3.04 Å. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded in a distorted body-centered cubic geometry to eight Pd atoms. In the second Ag site, Ag is bonded in a 7-coordinate geometry to eight Pd atoms. There are three inequivalent Pb sites. In the first Pb site, Pb is bonded in a 11-coordinate geometry to nine Pd atoms. In the second Pb site, Pb is bonded in a 10-coordinate geometry to nine Pd atoms. In the third Pb site, Pb is bonded in a 10-coordinate geometry to ten Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on P3Pb5O13 by Materials Project

Pb5P3O13 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent Pb+2.40+ sites. In the first Pb+2.40+ site, Pb+2.40+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.53–2.94 Å. In the second Pb+2.40+ site, Pb+2.40+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.48–3.09 Å. In the third Pb+2.40+ site, Pb+2.40+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.47–3.06 Å. In the fourth Pb+2.40+ site, Pb+2.40+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.49–3.05 Å. There are three inequivalent P+4.67+ sites. In the first P+4.67+ site, P+4.67+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the second P+4.67+ site, P+4.67+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the third P+4.67+ site, P+4.67+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to six Pb+2.40+ atoms to form face-sharing OPb6 octahedra. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.40+ and one P+4.67+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.40+ and one P+4.67+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.40+ and one P+4.67+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.40+ and one P+4.67+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.40+ and one P+4.67+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.40+ and one P+4.67+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.40+ and one P+4.67+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.40+ and one P+4.67+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.40+ and one P+4.67+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3Pb3I14 by Materials Project

Ca3Pb3I14 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of two Ca3Pb3I14 sheets oriented in the (-1, 0, 1) direction. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Ca–I bond distances ranging from 3.14–3.76 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Ca–I bond distances ranging from 3.15–3.60 Å. In the third Ca2+ site, Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share edges with two equivalent CaI6 octahedra and edges with four PbI6 octahedra. There are a spread of Ca–I bond distances ranging from 3.15–3.19 Å. There are three inequivalent Pb+2.67+ sites. In the first Pb+2.67+ site, Pb+2.67+ is bonded to six I1- atoms to form PbI6 octahedra that share edges with two equivalent CaI6 octahedra and edges with two equivalent PbI6 octahedra. There are a spread of Pb–I bond distances ranging from 3.18–3.30 Å. In the second Pb+2.67+ site, Pb+2.67+ is bonded to six I1- atoms to form edge-sharing PbI6 octahedra. There are a spread of Pb–I bond distances ranging from 3.15–3.19 Å. In the third Pb+2.67+ site, Pb+2.67+ is bonded to six I1- atoms to form PbI6 octahedra that share edges with two equivalent CaI6 octahedra and edges with two equivalent PbI6 octahedra. There are a spread of Pb–I bond distances ranging from 3.17–3.26 Å. There are fourteen inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent Pb+2.67+ atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Pb+2.67+ atom. In the third I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Pb+2.67+ atom. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent Pb+2.67+ atoms. In the fifth I1- site, I1- is bonded in an L-shaped geometry to two equivalent Ca2+ atoms. In the sixth I1- site, I1- is bonded in an L-shaped geometry to two equivalent Ca2+ atoms. In the seventh I1- site, I1- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent Pb+2.67+ atoms. In the eighth I1- site, I1- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent Pb+2.67+ atoms. In the ninth I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and one Pb+2.67+ atom. In the tenth I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Pb+2.67+ atom. In the eleventh I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and one Pb+2.67+ atom. In the twelfth I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Pb+2.67+ atom. In the thirteenth I1- site, I1- is bonded in a 1-coordinate geometry to one Ca2+ and two equivalent Pb+2.67+ atoms. In the fourteenth I1- site, I1- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent Pb+2.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgPb5 by Materials Project

MgPb5 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Mg is bonded in a 10-coordinate geometry to ten Pb atoms. There are a spread of Mg–Pb bond distances ranging from 3.36–3.51 Å. There are five inequivalent Pb sites. In the first Pb site, Pb is bonded to twelve Pb atoms to form PbPb12 cuboctahedra that share corners with twelve PbPb12 cuboctahedra, edges with three equivalent PbMg4Pb8 cuboctahedra, and faces with six PbPb12 cuboctahedra. There are a spread of Pb–Pb bond distances ranging from 3.49–3.58 Å. In the second Pb site, Pb is bonded to four equivalent Mg and eight Pb atoms to form a mixture of distorted corner, edge, and face-sharing PbMg4Pb8 cuboctahedra. There are a spread of Pb–Pb bond distances ranging from 3.41–3.53 Å. In the third Pb site, Pb is bonded in a 12-coordinate geometry to two equivalent Mg and four Pb atoms. In the fourth Pb site, Pb is bonded in a 12-coordinate geometry to two equivalent Mg and six Pb atoms. In the fifth Pb site, Pb is bonded in a 12-coordinate geometry to two equivalent Mg and two equivalent Pb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Si3Pb11O17 by Materials Project

Pb11Si3O17 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are twenty-two inequivalent Pb2+ sites. In the first 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 2.32–2.38 Å. In the second Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.30–3.11 Å. In the third Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.33–2.71 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.33–2.99 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.21–2.99 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.21–2.36 Å. In the seventh Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.25–2.81 Å. In the eighth Pb2+ site, Pb2+ is bonded to four O2- atoms to form distorted PbO4 trigonal pyramids that share corners with two SiO4 tetrahedra, a cornercorner with one PbO4 trigonal pyramid, and an edgeedge with one PbO5 square pyramid. There are a spread of Pb–O bond distances ranging from 2.28–2.61 Å. In the ninth Pb2+ site, Pb2+ is bonded to four O2- atoms to form distorted PbO4 trigonal pyramids that share a cornercorner with one SiO4 tetrahedra, corners with two PbO4 trigonal pyramids, and an edgeedge with one PbO5 square pyramid. There are a spread of Pb–O bond distances ranging from 2.32–2.43 Å. In the tenth Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.25–2.66 Å. In the eleventh Pb2+ site, Pb2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are one shorter (2.24 Å) and two longer (2.27 Å) Pb–O bond lengths. In the twelfth Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.27–2.78 Å. In the thirteenth Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.29–2.89 Å. In the fourteenth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.30–3.16 Å. In the fifteenth Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.23–3.10 Å. In the sixteenth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.31–3.15 Å. In the seventeenth Pb2+ site, Pb2+ is bonded to four O2- atoms to form distorted PbO4 trigonal pyramids that share corners with two SiO4 tetrahedra and a cornercorner with one PbO4 trigonal pyramid. There are a spread of Pb–O bond distances ranging from 2.29–2.52 Å. In the eighteenth Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.24–3.14 Å. In the nineteenth Pb2+ site, Pb2+ is bonded to five O2- atoms to form distorted PbO5 square pyramids that share corners with three SiO4 tetrahedra and edges with two PbO4 trigonal pyramids. There are a spread of Pb–O bond distances ranging from 2.26–2.73 Å. In the twentieth Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.27–2.57 Å. In the twenty-first Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.20–3.09 Å. In the twenty-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 2.23–2.29 Å. There are six inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one PbO5 square pyramid, a cornercorner with one SiO4 tetrahedra, and a cornercorner with one PbO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.65–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.65 Å) and one longer (1.67 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one PbO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.65–1.67 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one PbO5 square pyramid and a cornercorner with one PbO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and a cornercorner with one PbO4 trigonal pyramid. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one PbO5 square pyramid, a cornercorner with one SiO4 tetrahedra, and a cornercorner with one PbO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.65–1.67 Å. There are thirty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the second O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one Si4+ atom. In the tenth O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the eleventh O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to four Pb2+ atoms. In the thirteenth O2- site, O2- is bonded to four Pb2+ atoms to form edge-sharing OPb4 tetrahedra. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to four Pb2+ and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to two Pb2+ and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to two Pb2+ and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one Si4+ atom. In the twenty-second O2- site, O2- is bonded to four Pb2+ atoms to form distorted edge-sharing OPb4 tetrahedra. In the twenty-third O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to four Pb2+ atoms. In the twenty-fifth O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. In the twenty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one Si4+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one Si4+ atom. In the twenty-eighth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one Si4+ atom. In the thirtieth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one Si4+ atom. In the thirty-first O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one Si4+ atom. In the thirty-second O2- site, O2- is bonded in a 1-coordinate geometry to two Pb2+ and one Si4+ atom. In the thirty-third O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the thirty-fourth O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg9Si10Pb8(CO16)3 by Materials Project

Mg9Pb8Si10(CO16)3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are six inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.10–2.16 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.01–2.23 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.07–2.22 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.02–2.27 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.15 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.09 Å. There are four inequivalent Pb+3.25+ sites. In the first Pb+3.25+ site, Pb+3.25+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.33–2.87 Å. In the second Pb+3.25+ site, Pb+3.25+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.33–2.87 Å. In the third Pb+3.25+ site, Pb+3.25+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.21–2.97 Å. In the fourth Pb+3.25+ site, Pb+3.25+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.33–2.93 Å. There are five inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–61°. There is one shorter (1.63 Å) and three longer (1.64 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–60°. There is one shorter (1.61 Å) and three longer (1.65 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–62°. There is two shorter (1.63 Å) and two longer (1.66 Å) Si–O bond length. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.32 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.28 Å) and one longer (1.31 Å) C–O bond length. There are twenty-five inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mg2+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Mg2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mg2+ atoms. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mg2+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mg2+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourteenth O2- site, O2- is bonded in a tetrahedral geometry to four Pb+3.25+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Si4+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+3.25+ and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+3.25+ and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+3.25+ and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of O–O bond distances ranging from 2.87–2.94 Å. In the twenty-first O2- site, O2- is bonded in a single-bond geometry to four Pb+3.25+ and one C4+ atom. In the twenty-second O2- site, O2- is bonded in a single-bond geometry to two Pb+3.25+, one C4+, and one O2- atom. In the twenty-third O2- site, O2- is bonded in a single-bond geometry to two Pb+3.25+, one C4+, and one O2- atom. In the twenty-fourth O2- site, O2- is bonded in a single-bond geometry to two Pb+3.25+, one C4+, and one O2- atom. In the twenty-fifth O2- site, O2- is bonded in a single-bond geometry to four Pb+3.25+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pb3Au by Materials Project

AuPb3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Au sites. In the first Au site, Au is bonded in a 8-coordinate geometry to eight Pb atoms. There are a spread of Au–Pb bond distances ranging from 3.05–3.14 Å. In the second Au site, Au is bonded in a 8-coordinate geometry to eight Pb atoms. There are a spread of Au–Pb bond distances ranging from 3.05–3.14 Å. In the third Au site, Au is bonded in a 8-coordinate geometry to eight Pb atoms. There are a spread of Au–Pb bond distances ranging from 3.05–3.14 Å. There are seven inequivalent Pb sites. In the first Pb site, Pb is bonded in a 4-coordinate geometry to four Au atoms. In the second Pb site, Pb is bonded in a 4-coordinate geometry to four Au atoms. In the third Pb site, Pb is bonded in a 4-coordinate geometry to four Au atoms. In the fourth Pb site, Pb is bonded in a 2-coordinate geometry to two Au atoms. In the fifth Pb site, Pb is bonded in a 2-coordinate geometry to two Au atoms. In the sixth Pb site, Pb is bonded in a distorted bent 120 degrees geometry to two Au atoms. In the seventh Pb site, Pb is bonded in a distorted bent 120 degrees geometry to two Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K5(AsPb)3 by Materials Project

K5(PbAs)3 is Magnesium tetraboride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent K sites. In the first K site, K is bonded in a 6-coordinate geometry to three Pb and four As atoms. There are a spread of K–Pb bond distances ranging from 3.74–4.14 Å. There are a spread of K–As bond distances ranging from 3.33–3.68 Å. In the second K site, K is bonded in a 5-coordinate geometry to one Pb and four As atoms. The K–Pb bond length is 4.09 Å. There are a spread of K–As bond distances ranging from 3.74–3.77 Å. In the third K site, K is bonded in a 7-coordinate geometry to four Pb and three As atoms. There are a spread of K–Pb bond distances ranging from 3.71–3.86 Å. There are two shorter (3.23 Å) and one longer (3.49 Å) K–As bond lengths. In the fourth K site, K is bonded in a 8-coordinate geometry to four equivalent Pb and four As atoms. There are two shorter (3.62 Å) and two longer (3.87 Å) K–Pb bond lengths. There are two shorter (3.47 Å) and two longer (3.59 Å) K–As bond lengths. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 6-coordinate geometry to four K, one Pb, and two As atoms. The Pb–Pb bond length is 3.39 Å. There are one shorter (2.82 Å) and one longer (2.87 Å) Pb–As bond lengths. In the second Pb site, Pb is bonded in a 11-coordinate geometry to seven K, two equivalent Pb, and two equivalent As atoms. Both Pb–As bond lengths are 2.90 Å. There are two inequivalent As sites. In the first As site, As is bonded in a 9-coordinate geometry to seven K and two equivalent Pb atoms. In the second As site, As is bonded in a 8-coordinate geometry to six K and two Pb atoms.

36 MATERIALS SCIENCE↗