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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↗
DOE OSTI2020

Materials Data on VP3(Pb3O8)2 by Materials Project

VP3(Pb3O8)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.72–1.77 Å. There are six inequivalent Pb2+ sites. In the first 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 2.35–2.66 Å. In the second Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.38–3.29 Å. In the third Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (2.38 Å) and one longer (2.44 Å) Pb–O bond lengths. In the fourth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.37–2.96 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.57–3.21 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.59–3.22 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.56–1.58 Å. In the third P5+ site, P5+ 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 sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and three Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Pb2+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and three Pb2+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and three Pb2+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgTi2Nb2(PbO3)5 by Materials Project

MgTi2Nb2(PbO3)5 is Pb(Zr_(1-x)Ti_x)O3-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–19°. There are a spread of Mg–O bond distances ranging from 2.06–2.35 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.78–2.42 Å. In the second Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.79–2.43 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Nb–O bond distances ranging from 1.95–2.13 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with three equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–19°. There are a spread of Nb–O bond distances ranging from 1.87–2.44 Å. There are five inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.59–2.95 Å. In the second Pb2+ site, Pb2+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.54–3.19 Å. In the third Pb2+ site, Pb2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.51–2.95 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.52–2.93 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.57–2.96 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+, one Nb5+, and four Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Ti4+ and four Pb2+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Ti4+, one Nb5+, and four Pb2+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Mg2+, one Nb5+, and four Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one Nb5+, and four Pb2+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one Nb5+, and two Pb2+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one Nb5+, and two Pb2+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Ti4+ and two Pb2+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one Nb5+, and two Pb2+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one Nb5+, and three Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In4Pb by Materials Project

In4Pb crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent In sites. In the first In site, In is bonded in a 12-coordinate geometry to nine In and three equivalent Pb atoms. There are a spread of In–In bond distances ranging from 3.32–3.59 Å. There are two shorter (3.54 Å) and one longer (3.67 Å) In–Pb bond lengths. In the second In site, In is bonded in a 12-coordinate geometry to eleven In atoms. There are a spread of In–In bond distances ranging from 3.32–3.45 Å. Pb is bonded in a 12-coordinate geometry to six equivalent In and six equivalent Pb atoms. There are four shorter (3.32 Å) and two longer (3.44 Å) Pb–Pb bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrPb2 by Materials Project

PrPb2 is Parent of FeAs superconductors-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two PrPb2 sheets oriented in the (0, 0, 1) direction. Pr is bonded to four equivalent Pr and eight equivalent Pb atoms to form a mixture of face and corner-sharing PrPr4Pb8 cuboctahedra. All Pr–Pr bond lengths are 3.37 Å. All Pr–Pb bond lengths are 3.59 Å. Pb is bonded in a 8-coordinate geometry to four equivalent Pr and four equivalent Pb atoms. All Pb–Pb bond lengths are 3.37 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuPb3 by Materials Project

CuPb3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cu is bonded to twelve equivalent Pb atoms to form CuPb12 cuboctahedra that share corners with twelve equivalent CuPb12 cuboctahedra, edges with twenty-four equivalent PbCu4Pb8 cuboctahedra, faces with six equivalent CuPb12 cuboctahedra, and faces with twelve equivalent PbCu4Pb8 cuboctahedra. All Cu–Pb bond lengths are 3.37 Å. Pb is bonded to four equivalent Cu and eight equivalent Pb atoms to form distorted PbCu4Pb8 cuboctahedra that share corners with twelve equivalent PbCu4Pb8 cuboctahedra, edges with eight equivalent CuPb12 cuboctahedra, edges with sixteen equivalent PbCu4Pb8 cuboctahedra, faces with four equivalent CuPb12 cuboctahedra, and faces with fourteen equivalent PbCu4Pb8 cuboctahedra. All Pb–Pb bond lengths are 3.37 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MoPb3 by Materials Project

MoPb3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mo is bonded to twelve equivalent Pb atoms to form MoPb12 cuboctahedra that share corners with twelve equivalent MoPb12 cuboctahedra, edges with twenty-four equivalent PbMo4Pb8 cuboctahedra, faces with six equivalent MoPb12 cuboctahedra, and faces with twelve equivalent PbMo4Pb8 cuboctahedra. All Mo–Pb bond lengths are 3.38 Å. Pb is bonded to four equivalent Mo and eight equivalent Pb atoms to form PbMo4Pb8 cuboctahedra that share corners with twelve equivalent PbMo4Pb8 cuboctahedra, edges with eight equivalent MoPb12 cuboctahedra, edges with sixteen equivalent PbMo4Pb8 cuboctahedra, faces with four equivalent MoPb12 cuboctahedra, and faces with fourteen equivalent PbMo4Pb8 cuboctahedra. All Pb–Pb bond lengths are 3.38 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te2Pb3(BrO3)2 by Materials Project

Pb3Te2(O3Br)2 crystallizes in the monoclinic C2/m 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 O2- and four Br1- atoms. There are two shorter (2.46 Å) and two longer (2.65 Å) Pb–O bond lengths. There are one shorter (3.34 Å) and three longer (3.39 Å) Pb–Br bond lengths. In the second Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- and three Br1- atoms. There are a spread of Pb–O bond distances ranging from 2.44–2.71 Å. All Pb–Br bond lengths are 3.45 Å. In the third Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to eight O2- and one Br1- atom. There are a spread of Pb–O bond distances ranging from 2.57–3.06 Å. The Pb–Br bond length is 3.40 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded to four O2- atoms to form distorted edge-sharing TeO4 trigonal pyramids. There are two shorter (1.96 Å) and two longer (2.09 Å) Te–O bond lengths. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Br1- atom. There is one shorter (1.88 Å) and two longer (1.91 Å) Te–O bond length. The Te–Br bond length is 3.43 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Pb2+ and two equivalent Te4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Pb2+ and one Te4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Pb2+ and one Te4+ atom. In the fourth O2- site, O2- is bonded to three Pb2+ and one Te4+ atom to form distorted edge-sharing OTePb3 tetrahedra. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to four Pb2+ and one Te4+ atom. In the second Br1- site, Br1- is bonded in a 8-coordinate geometry to four Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2PbCl5 by Materials Project

K2PbCl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to eight Cl atoms. There are a spread of K–Cl bond distances ranging from 3.18–3.44 Å. Pb is bonded to seven Cl atoms to form distorted edge-sharing PbCl7 pentagonal bipyramids. There are a spread of Pb–Cl bond distances ranging from 2.76–2.89 Å. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded to four equivalent K and one Pb atom to form ClK4Pb trigonal bipyramids that share corners with nine ClK4Pb trigonal bipyramids, corners with eight equivalent ClK2Pb2 trigonal pyramids, edges with five ClK4Pb trigonal bipyramids, edges with two equivalent ClK2Pb2 trigonal pyramids, and a faceface with one ClK4Pb trigonal bipyramid. In the second Cl site, Cl is bonded to two equivalent K and two equivalent Pb atoms to form ClK2Pb2 trigonal pyramids that share corners with eight ClK4Pb trigonal bipyramids, corners with six equivalent ClK2Pb2 trigonal pyramids, edges with five ClK4Pb trigonal bipyramids, and an edgeedge with one ClK2Pb2 trigonal pyramid. In the third Cl site, Cl is bonded to four equivalent K and one Pb atom to form ClK4Pb trigonal bipyramids that share corners with nine ClK4Pb trigonal bipyramids, corners with four equivalent ClK2Pb2 trigonal pyramids, edges with five ClK4Pb trigonal bipyramids, edges with four equivalent ClK2Pb2 trigonal pyramids, and a faceface with one ClK4Pb trigonal bipyramid. In the fourth Cl site, Cl is bonded to four equivalent K and one Pb atom to form distorted ClK4Pb trigonal bipyramids that share corners with ten ClK4Pb trigonal bipyramids, corners with four equivalent ClK2Pb2 trigonal pyramids, edges with six ClK4Pb trigonal bipyramids, and edges with four equivalent ClK2Pb2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B3Pb6BrO10 by Materials Project

B3Pb6O10Br crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.43 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. There are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (2.32 Å) and one longer (2.35 Å) Pb–O bond lengths. In the second Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.38 Å) and two longer (2.39 Å) Pb–O bond lengths. In the third Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to four O2- and one Br1- atom. There are a spread of Pb–O bond distances ranging from 2.30–2.86 Å. The Pb–Br bond length is 3.18 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to three O2- and one Br1- atom. There are a spread of Pb–O bond distances ranging from 2.31–2.39 Å. The Pb–Br bond length is 3.25 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two Pb2+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two Pb2+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and one Pb2+ atom. In the fifth O2- site, O2- is bonded in a tetrahedral geometry to four Pb2+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two Pb2+ atoms. Br1- is bonded in a 4-coordinate geometry to four Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AsPb3 by Materials Project

Pb3As crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pb is bonded in a 2-coordinate geometry to six equivalent Pb and two equivalent As atoms. There are two shorter (3.37 Å) and four longer (3.41 Å) Pb–Pb bond lengths. Both Pb–As bond lengths are 3.30 Å. As is bonded in a 6-coordinate geometry to six equivalent Pb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MoPb by Materials Project

PbMo crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Mo is bonded to four equivalent Mo and eight equivalent Pb atoms to form distorted MoMo4Pb8 cuboctahedra that share corners with four equivalent MoMo4Pb8 cuboctahedra, corners with eight equivalent PbMo8Pb4 cuboctahedra, edges with eight equivalent PbMo8Pb4 cuboctahedra, edges with sixteen equivalent MoMo4Pb8 cuboctahedra, faces with eight equivalent MoMo4Pb8 cuboctahedra, and faces with ten equivalent PbMo8Pb4 cuboctahedra. All Mo–Mo bond lengths are 3.17 Å. There are four shorter (2.92 Å) and four longer (3.17 Å) Mo–Pb bond lengths. Pb is bonded to eight equivalent Mo and four equivalent Pb atoms to form distorted PbMo8Pb4 cuboctahedra that share corners with four equivalent PbMo8Pb4 cuboctahedra, corners with eight equivalent MoMo4Pb8 cuboctahedra, edges with eight equivalent MoMo4Pb8 cuboctahedra, edges with sixteen equivalent PbMo8Pb4 cuboctahedra, faces with eight equivalent PbMo8Pb4 cuboctahedra, and faces with ten equivalent MoMo4Pb8 cuboctahedra. All Pb–Pb bond lengths are 3.17 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TePb3Cl4O3 by Materials Project

Pb3TeO3Cl4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Pb2+ sites. In the first 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 2.37–2.59 Å. There are a spread of Pb–Cl bond distances ranging from 2.96–3.60 Å. In the second Pb2+ site, Pb2+ is bonded in a 1-coordinate geometry to two O2- and five Cl1- atoms. There are one shorter (2.46 Å) and one longer (2.98 Å) Pb–O bond lengths. There are a spread of Pb–Cl bond distances ranging from 2.83–3.17 Å. In the third Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to two O2- and five Cl1- atoms. There are one shorter (2.44 Å) and one longer (2.49 Å) Pb–O bond lengths. There are a spread of Pb–Cl bond distances ranging from 2.86–3.27 Å. Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.90 Å) and one longer (1.92 Å) Te–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one Te4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Pb2+, one Te4+, and one Cl1- atom. The O–Cl bond length is 3.11 Å. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Pb2+ and one Te4+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three Pb2+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Pb2+ atoms. In the third Cl1- site, Cl1- is bonded in a 6-coordinate geometry to five Pb2+ and one O2- atom. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In10(Pb2S7)3 by Materials Project

Pb6In10S21 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are a spread of In–S bond distances ranging from 2.57–2.79 Å. In the second In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of In–S bond distances ranging from 2.57–2.86 Å. In the third In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of In–S bond distances ranging from 2.53–2.94 Å. In the fourth In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are a spread of In–S bond distances ranging from 2.53–2.92 Å. In the fifth In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. There are a spread of In–S bond distances ranging from 2.62–2.86 Å. In the sixth In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 51–62°. There are a spread of In–S bond distances ranging from 2.60–2.73 Å. In the seventh In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of In–S bond distances ranging from 2.56–2.80 Å. In the eighth In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 52–62°. There are a spread of In–S bond distances ranging from 2.60–2.73 Å. In the ninth In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. There are a spread of In–S bond distances ranging from 2.62–2.81 Å. In the tenth In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of In–S bond distances ranging from 2.58–2.86 Å. There are six inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.82–3.45 Å. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.86–3.62 Å. In the third Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.80–3.45 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.87–3.53 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.98–3.38 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.99–3.41 Å. There are twenty-one inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to six Pb2+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three In3+ and two equivalent Pb2+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to six Pb2+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three In3+ and two equivalent Pb2+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to three In3+ and two equivalent Pb2+ atoms. In the sixth S2- site, S2- is bonded to five In3+ and one Pb2+ atom to form distorted edge-sharing SIn5Pb square pyramids. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to three In3+ and two equivalent Pb2+ atoms. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to three In3+ and two equivalent Pb2+ atoms. In the ninth S2- site, S2- is bonded in a 1-coordinate geometry to one In3+ and four Pb2+ atoms. In the tenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four In3+ atoms. In the eleventh S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent In3+ and three Pb2+ atoms. In the twelfth S2- site, S2- is bonded in a 3-coordinate geometry to three In3+ and two equivalent Pb2+ atoms. In the thirteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four In3+ atoms. In the fourteenth S2- site, S2- is bonded in a 5-coordinate geometry to three In3+ and two equivalent Pb2+ atoms. In the fifteenth S2- site, S2- is bonded to six In3+ atoms to form edge-sharing SIn6 octahedra. In the sixteenth S2- site, S2- is bonded in a 5-coordinate geometry to three In3+ and two Pb2+ atoms. In the seventeenth S2- site, S2- is bonded in a 1-coordinate geometry to one In3+ and four Pb2+ atoms. In the eighteenth S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent In3+ and three Pb2+ atoms. In the nineteenth S2- site, S2- is bonded in a 3-coordinate geometry to three In3+ and two equivalent Pb2+ atoms. In the twentieth S2- site, S2- is bonded in a 5-coordinate geometry to three In3+ and two Pb2+ atoms. In the twenty-first S2- site, S2- is bonded to five In3+ and one Pb2+ atom to form distorted edge-sharing SIn5Pb square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsPb3 by Materials Project

CsPb3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to twelve equivalent Pb atoms. There are six shorter (4.10 Å) and six longer (4.17 Å) Cs–Pb bond lengths. Pb is bonded in a 10-coordinate geometry to four equivalent Cs and six equivalent Pb atoms. There are two shorter (3.21 Å) and four longer (3.43 Å) Pb–Pb bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgPb2Cl3OF by Materials Project

AgPb2OCl3F crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. Ag2+ is bonded to six Cl1- atoms to form corner-sharing AgCl6 octahedra. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of Ag–Cl bond distances ranging from 2.71–2.77 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to one O2-, one Cl1-, and two equivalent F1- atoms. The Pb–O bond length is 2.34 Å. The Pb–Cl bond length is 3.19 Å. Both Pb–F bond lengths are 2.40 Å. In the second Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to two equivalent O2-, one Cl1-, and one F1- atom. Both Pb–O bond lengths are 2.31 Å. The Pb–Cl bond length is 3.16 Å. The Pb–F bond length is 2.59 Å. O2- is bonded in a 4-coordinate geometry to three Pb2+ and one F1- atom. The O–F bond length is 2.81 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two equivalent Ag2+ and two equivalent Pb2+ atoms. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two equivalent Ag2+ and two equivalent Pb2+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Ag2+ atoms. F1- is bonded in a 4-coordinate geometry to three Pb2+ and one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on P6(Pb2O5)5 by Materials Project

P6(Pb2O5)5 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are six inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.59–3.00 Å. In the second Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.55–2.96 Å. In the third Pb2+ site, Pb2+ 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 fourth Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.54–3.08 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.29–2.90 Å. In the sixth Pb2+ site, Pb2+ is bonded to six O2- atoms to form distorted PbO6 pentagonal pyramids that share corners with four PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.31–2.90 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent PbO6 pentagonal pyramids. There is three shorter (1.56 Å) and one longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent PbO6 pentagonal pyramids and an edgeedge with one PbO6 pentagonal pyramid. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one P5+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Pb2+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrPb6(Cl3O4)2 by Materials Project

CrPb6(O4Cl3)2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Cr6+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Cr–O bond lengths are 1.86 Å. Pb+2.67+ is bonded in a 6-coordinate geometry to three O2- and two equivalent Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.34–2.94 Å. There are one shorter (2.95 Å) and one longer (3.15 Å) Pb–Cl bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Cr6+ and two equivalent Pb+2.67+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Pb+2.67+ and one O2- atom. The O–O bond length is 1.26 Å. Cl1- is bonded in a 2-coordinate geometry to two equivalent Pb+2.67+ atoms.

36 MATERIALS SCIENCE↗