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DOE OSTI2020

Materials Data on As2Pb8O13 by Materials Project

Pb8O5(AsO4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Pb2+ sites. In the 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 2.21–2.63 Å. In the second 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 2.24–3.02 Å. In the third 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 2.25–3.03 Å. In the fourth 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 2.30–2.68 Å. In the fifth 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 2.25–2.97 Å. In the sixth Pb2+ site, Pb2+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.34–2.70 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.72 Å) and three longer (1.73 Å) As–O bond length. In the second As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.73 Å) and two longer (1.74 Å) As–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Pb2+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one As5+ atom. In the fourth O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of distorted corner and edge-sharing OPb4 tetrahedra. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Pb2+ atoms. In the eighth O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of distorted corner and edge-sharing OPb4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RhPb2 by Materials Project

Pb2Rh is Khatyrkite structured and crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Rh is bonded in a 10-coordinate geometry to two equivalent Rh and eight equivalent Pb atoms. Both Rh–Rh bond lengths are 2.97 Å. All Rh–Pb bond lengths are 2.94 Å. Pb is bonded in a 7-coordinate geometry to four equivalent Rh and one Pb atom. The Pb–Pb bond length is 3.22 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pb3(BrO)2 by Materials Project

Pb3O2Br2 crystallizes in the orthorhombic Pnma 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 three Br1- atoms. There are two shorter (2.39 Å) and two longer (2.49 Å) Pb–O bond lengths. There are two shorter (3.53 Å) and one longer (3.67 Å) Pb–Br bond lengths. In the second Pb2+ site, Pb2+ is bonded in a distorted L-shaped geometry to two equivalent O2- and four Br1- atoms. Both Pb–O bond lengths are 2.26 Å. There are a spread of Pb–Br bond distances ranging from 3.04–3.68 Å. In the third Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to two equivalent O2- and five Br1- atoms. Both Pb–O bond lengths are 2.31 Å. There are a spread of Pb–Br bond distances ranging from 3.16–3.81 Å. O2- is bonded to four Pb2+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to five Pb2+ atoms. In the second Br1- site, Br1- is bonded in a 7-coordinate geometry to seven Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pb3(ClO)2 by Materials Project

Pb3O2Cl2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to four equivalent O2- and three Cl1- atoms. There are two shorter (2.38 Å) and two longer (2.49 Å) Pb–O bond lengths. There are one shorter (3.43 Å) and two longer (3.44 Å) Pb–Cl bond lengths. In the second Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to two equivalent O2- and four Cl1- atoms. Both Pb–O bond lengths are 2.25 Å. There are a spread of Pb–Cl bond distances ranging from 2.89–3.61 Å. In the third Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to two equivalent O2- and four Cl1- atoms. Both Pb–O bond lengths are 2.30 Å. There are a spread of Pb–Cl bond distances ranging from 2.98–3.32 Å. O2- is bonded to four Pb2+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Pb2+ atoms. In the second Cl1- site, Cl1- is bonded in a 7-coordinate geometry to seven Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te2Pb3(ClO3)2 by Materials Project

Pb3Te2(O3Cl)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 9-coordinate geometry to eight O2- and one Cl1- atom. There are a spread of Pb–O bond distances ranging from 2.57–3.05 Å. The Pb–Cl bond length is 3.32 Å. In the second Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- and four Cl1- atoms. There are two shorter (2.46 Å) and two longer (2.61 Å) Pb–O bond lengths. There are a spread of Pb–Cl bond distances ranging from 3.23–3.30 Å. In the third Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- and three Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.44–2.70 Å. There are two shorter (3.32 Å) and one longer (3.33 Å) Pb–Cl bond lengths. 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 (2.08 Å) Te–O bond lengths. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There is one shorter (1.88 Å) and two longer (1.91 Å) Te–O bond length. The Te–Cl bond length is 3.31 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 1-coordinate geometry to three Pb2+ and one Te4+ atom. In the third O2- site, O2- is bonded in a 2-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 Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Pb2+ and one Te4+ atom. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ge3Pb5O11 by Materials Project

Pb5Ge3O11 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are six inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to six O2- atoms to form distorted PbO6 pentagonal pyramids that share corners with four GeO4 tetrahedra and an edgeedge with one GeO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.22–2.78 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 2.47–3.12 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 2.24–2.89 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.48 Å) and three longer (2.80 Å) Pb–O bond lengths. In the fifth Pb2+ site, Pb2+ is bonded to six equivalent O2- atoms to form distorted PbO6 pentagonal pyramids that share corners with six equivalent GeO4 tetrahedra. All Pb–O bond lengths are 2.50 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are six shorter (2.69 Å) and three longer (3.03 Å) Pb–O bond lengths. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two PbO6 pentagonal pyramids and a cornercorner with one GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.75–1.84 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent PbO6 pentagonal pyramids and an edgeedge with one PbO6 pentagonal pyramid. All Ge–O bond lengths are 1.78 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Pb2+ and two equivalent Ge4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Pb2+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B3Pb6ClO10 by Materials Project

B3Pb6O10Cl 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 one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.44 Å) B–O bond length. There are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Pb–O bond distances ranging from 2.30–2.85 Å. The Pb–Cl bond length is 3.08 Å. In the second Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Pb–O bond distances ranging from 2.30–2.39 Å. The Pb–Cl bond length is 3.19 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 2.33–3.11 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.37–3.15 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 Pb2+ atoms. In the second O2- site, O2- is bonded in a tetrahedral geometry to four Pb2+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and three 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 distorted single-bond geometry to one B3+ and three Pb2+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and three Pb2+ atoms. Cl1- is bonded in a 4-coordinate geometry to four Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pb3(IO)2 by Materials Project

Pb3I2O2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a distorted L-shaped geometry to two equivalent O2- and four I1- atoms. Both Pb–O bond lengths are 2.32 Å. There are a spread of Pb–I bond distances ranging from 3.24–3.57 Å. In the second Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four equivalent O2- and three equivalent I1- atoms. There are two shorter (2.45 Å) and two longer (2.49 Å) Pb–O bond lengths. There are two shorter (3.68 Å) and one longer (3.86 Å) Pb–I bond lengths. In the third Pb2+ site, Pb2+ is bonded in a distorted L-shaped geometry to two equivalent O2- and three equivalent I1- atoms. Both Pb–O bond lengths are 2.27 Å. There are one shorter (3.24 Å) and two longer (3.93 Å) Pb–I bond lengths. O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to seven Pb2+ atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to three equivalent 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 2–4°. 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 octahedra tilt angles range from 0–1°. There are a spread of In–S bond distances ranging from 2.58–2.84 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 3–4°. There are a spread of In–S bond distances ranging from 2.55–2.91 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 2–4°. There are a spread of In–S bond distances ranging from 2.55–2.90 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 0–61°. There are a spread of In–S bond distances ranging from 2.62–2.83 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 52–62°. There are a spread of In–S bond distances ranging from 2.61–2.73 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 3–4°. There are a spread of In–S bond distances ranging from 2.58–2.77 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 52–61°. There are a spread of In–S bond distances ranging from 2.61–2.72 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 0–62°. There are a spread of In–S bond distances ranging from 2.62–2.84 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 octahedra tilt angles range from 0–1°. There are a spread of In–S bond distances ranging from 2.58–2.83 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 2.80–3.46 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 2.87–3.61 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 2.80–3.43 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 2.89–3.58 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 2.97–3.40 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 2.96–3.39 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 5-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 Fe3Pb4ClO8 by Materials Project

Pb4Fe3O8Cl crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share a cornercorner with one FeO6 octahedra and corners with four equivalent FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There is one shorter (1.89 Å) and four longer (2.05 Å) Fe–O bond length. In the second Fe3+ site, Fe3+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share a cornercorner with one FeO6 octahedra and corners with four equivalent FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There is one shorter (1.89 Å) and four longer (2.05 Å) Fe–O bond length. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent FeO6 octahedra and corners with two FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Fe–O bond distances ranging from 1.99–2.10 Å. There are four inequivalent Pb2+ sites. In the first 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 2.67–2.84 Å. In the second Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Cl1- atoms. All Pb–O bond lengths are 2.44 Å. All Pb–Cl bond lengths are 3.37 Å. In the third 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 2.69–2.83 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Cl1- atoms. All Pb–O bond lengths are 2.43 Å. All Pb–Cl bond lengths are 3.41 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Fe3+ and four Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two Fe3+ and four equivalent Pb2+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Fe3+ and two equivalent Pb2+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two Fe3+ and four equivalent Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Fe3+ and two equivalent Pb2+ atoms. Cl1- is bonded in a body-centered cubic geometry to eight Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pb4SeBr6 by Materials Project

Pb4SeBr6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to one Se2- and six Br1- atoms. The Pb–Se bond length is 2.88 Å. There are a spread of Pb–Br bond distances ranging from 3.08–3.64 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Pb–Br bond distances ranging from 3.07–3.61 Å. In the third Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to two equivalent Se2- and two Br1- atoms. Both Pb–Se bond lengths are 2.87 Å. There are one shorter (3.06 Å) and one longer (3.09 Å) Pb–Br bond lengths. In the fourth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Pb–Br bond distances ranging from 3.10–3.40 Å. Se2- is bonded in a 3-coordinate geometry to three Pb2+ atoms. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to five Pb2+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to four Pb2+ atoms. In the third Br1- site, Br1- is bonded in a 2-coordinate geometry to three Pb2+ atoms. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pb2+ atoms. In the fifth Br1- site, Br1- is bonded to four Pb2+ atoms to form distorted corner-sharing BrPb4 tetrahedra. In the sixth Br1- site, Br1- is bonded to four Pb2+ atoms to form distorted corner-sharing BrPb4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V2Pb4O9 by Materials Project

V2Pb4O9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.74 Å) and three longer (1.75 Å) V–O bond length. In the second V5+ site, V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.73–1.76 Å. In the third V5+ site, V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.71–1.77 Å. There are six inequivalent Pb2+ sites. In the 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 2.28–2.71 Å. In the second 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 2.32–2.87 Å. In the third 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 2.31–2.38 Å. 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 2.40–2.94 Å. In the fifth 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 2.40–2.91 Å. In the sixth 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 2.35–2.79 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Pb2+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and one Pb2+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and one Pb2+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two equivalent Pb2+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and two Pb2+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Pb2+ atoms. In the eighth O2- site, O2- is bonded to four Pb2+ atoms to form edge-sharing OPb4 tetrahedra. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Pb2+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and one Pb2+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and three Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on As5Pb3S10 by Materials Project

Pb3As5S10 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are six inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Pb–S bond distances ranging from 2.76–3.47 Å. In the second Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Pb–S bond distances ranging from 2.78–3.49 Å. In the third Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Pb–S bond distances ranging from 2.83–3.57 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.84–3.61 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Pb–S bond distances ranging from 2.92–3.63 Å. In the sixth 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 2.76–3.75 Å. There are ten inequivalent As+2.80+ sites. In the first As+2.80+ site, As+2.80+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of As–S bond distances ranging from 2.27–2.83 Å. In the second As+2.80+ site, As+2.80+ is bonded in an L-shaped geometry to two S2- atoms. There are one shorter (2.28 Å) and one longer (2.34 Å) As–S bond lengths. In the third As+2.80+ site, As+2.80+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.22 Å) and one longer (2.31 Å) As–S bond lengths. In the fourth As+2.80+ site, As+2.80+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.26 Å) and one longer (2.30 Å) As–S bond lengths. In the fifth As+2.80+ site, As+2.80+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.26–2.41 Å. In the sixth As+2.80+ site, As+2.80+ is bonded in an L-shaped geometry to two S2- atoms. There are one shorter (2.29 Å) and one longer (2.35 Å) As–S bond lengths. In the seventh As+2.80+ site, As+2.80+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.27–2.41 Å. In the eighth As+2.80+ site, As+2.80+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.28–2.36 Å. In the ninth As+2.80+ site, As+2.80+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.22 Å) and one longer (2.32 Å) As–S bond lengths. In the tenth As+2.80+ site, As+2.80+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.27 Å) and one longer (2.29 Å) As–S bond lengths. There are twenty inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to three Pb2+ and one As+2.80+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two Pb2+ and one As+2.80+ atom. In the third S2- site, S2- is bonded in a distorted water-like geometry to one Pb2+ and two As+2.80+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to one Pb2+ and two As+2.80+ atoms. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to one Pb2+, one As+2.80+, and one S2- atom. The S–S bond length is 2.06 Å. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Pb2+ and two As+2.80+ atoms. In the seventh S2- site, S2- is bonded in a distorted water-like geometry to one Pb2+ and two As+2.80+ atoms. In the eighth S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one As+2.80+ atom. In the ninth S2- site, S2- is bonded in a 1-coordinate geometry to three Pb2+ and one As+2.80+ atom. In the tenth S2- site, S2- is bonded in a 1-coordinate geometry to three Pb2+ and one As+2.80+ atom. In the eleventh S2- site, S2- is bonded in a water-like geometry to one Pb2+ and one S2- atom. In the twelfth S2- site, S2- is bonded in a distorted water-like geometry to two Pb2+ and two As+2.80+ atoms. In the thirteenth S2- site, S2- is bonded in a 1-coordinate geometry to three Pb2+ and one As+2.80+ atom. In the fourteenth S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one As+2.80+ atom. In the fifteenth S2- site, S2- is bonded in a 1-coordinate geometry to one Pb2+, one As+2.80+, and one S2- atom. The S–S bond length is 2.05 Å. In the sixteenth S2- site, S2- is bonded in a distorted water-like geometry to one Pb2+ and two As+2.80+ atoms. In the seventeenth S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one As+2.80+ atom. In the eighteenth S2- site, S2- is bonded in a water-like geometry to one Pb2+ and one S2- atom. In the nineteenth S2- site, S2- is bonded in a 1-coordinate geometry to three Pb2+ and one As+2.80+ atom. In the twentieth S2- site, S2- is bonded in a distorted L-shaped geometry to two Pb2+ and two As+2.80+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pb4SeBr6 by Materials Project

Pb4SeBr6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to one Se2- and six Br1- atoms. The Pb–Se bond length is 2.84 Å. There are a spread of Pb–Br bond distances ranging from 3.09–3.63 Å. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Pb–Br bond distances ranging from 3.04–3.43 Å. In the third Pb2+ site, Pb2+ is bonded in a distorted see-saw-like geometry to two equivalent Se2- and two Br1- atoms. Both Pb–Se bond lengths are 2.84 Å. Both Pb–Br bond lengths are 3.08 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to eight Br1- atoms. There are a spread of Pb–Br bond distances ranging from 3.06–3.69 Å. Se2- is bonded in a distorted trigonal planar geometry to three Pb2+ atoms. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to four Pb2+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to five Pb2+ atoms. In the third Br1- site, Br1- is bonded in a 2-coordinate geometry to three Pb2+ atoms. In the fourth Br1- site, Br1- is bonded in a 2-coordinate geometry to three Pb2+ atoms. In the fifth Br1- site, Br1- is bonded to four Pb2+ atoms to form distorted corner-sharing BrPb4 tetrahedra. In the sixth Br1- site, Br1- is bonded to four Pb2+ atoms to form distorted corner-sharing BrPb4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on As5Pb3S10 by Materials Project

Pb3As5S10 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are six inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Pb–S bond distances ranging from 2.74–3.33 Å. In the second Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Pb–S bond distances ranging from 2.81–3.26 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 2.86–3.62 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Pb–S bond distances ranging from 2.81–3.46 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 2.88–3.57 Å. In the sixth 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 2.83–3.74 Å. There are ten inequivalent As+2.80+ sites. In the first As+2.80+ site, As+2.80+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of As–S bond distances ranging from 2.27–2.76 Å. In the second As+2.80+ site, As+2.80+ is bonded in a distorted L-shaped geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.34–3.07 Å. In the third As+2.80+ site, As+2.80+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.32 Å) and one longer (2.34 Å) As–S bond lengths. In the fourth As+2.80+ site, As+2.80+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.28 Å) and one longer (2.33 Å) As–S bond lengths. In the fifth As+2.80+ site, As+2.80+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.22–2.41 Å. In the sixth As+2.80+ site, As+2.80+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.26–3.02 Å. In the seventh As+2.80+ site, As+2.80+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.29–2.35 Å. In the eighth As+2.80+ site, As+2.80+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.24–2.31 Å. In the ninth As+2.80+ site, As+2.80+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.24–2.38 Å. In the tenth As+2.80+ site, As+2.80+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.23 Å. There are twenty inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to three Pb2+ and one As+2.80+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one Pb2+ and two As+2.80+ atoms. In the third S2- site, S2- is bonded in a distorted water-like geometry to one Pb2+ and two As+2.80+ atoms. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to one Pb2+ and two As+2.80+ atoms. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to one Pb2+, one As+2.80+, and one S2- atom. The S–S bond length is 2.06 Å. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to one Pb2+ and two As+2.80+ atoms. In the seventh S2- site, S2- is bonded in a distorted water-like geometry to one Pb2+ and two As+2.80+ atoms. In the eighth S2- site, S2- is bonded in a 1-coordinate geometry to three Pb2+ and one As+2.80+ atom. In the ninth S2- site, S2- is bonded in a 1-coordinate geometry to three Pb2+ and one As+2.80+ atom. In the tenth S2- site, S2- is bonded in a 1-coordinate geometry to three Pb2+ and one As+2.80+ atom. In the eleventh S2- site, S2- is bonded in a 3-coordinate geometry to one Pb2+, one As+2.80+, and one S2- atom. In the twelfth S2- site, S2- is bonded in a 2-coordinate geometry to three Pb2+ and two As+2.80+ atoms. In the thirteenth S2- site, S2- is bonded in a distorted single-bond geometry to two Pb2+ and one As+2.80+ atom. In the fourteenth S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one As+2.80+ atom. In the fifteenth S2- site, S2- is bonded in a 1-coordinate geometry to one Pb2+, one As+2.80+, and one S2- atom. The S–S bond length is 2.07 Å. In the sixteenth S2- site, S2- is bonded in a distorted L-shaped geometry to one Pb2+ and two As+2.80+ atoms. In the seventeenth S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one As+2.80+ atom. In the eighteenth S2- site, S2- is bonded in a 2-coordinate geometry to one Pb2+, one As+2.80+, and one S2- atom. In the nineteenth S2- site, S2- is bonded in a distorted single-bond geometry to two Pb2+ and one As+2.80+ atom. In the twentieth S2- site, S2- is bonded in a 2-coordinate geometry to three Pb2+ and two As+2.80+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu2Bi8Pb6S19 by Materials Project

Cu2Pb6Bi8S19 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent BiS6 octahedra, corners with two equivalent CuS4 tetrahedra, and an edgeedge with one CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 73–74°. There are a spread of Cu–S bond distances ranging from 2.28–2.44 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent BiS6 octahedra, corners with two equivalent CuS4 tetrahedra, and an edgeedge with one CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 73°. There are a spread of Cu–S bond distances ranging from 2.28–2.44 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 2.99–3.41 Å. In the second 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 2.99–3.42 Å. In the third Pb2+ site, Pb2+ is bonded to six S2- atoms to form PbS6 octahedra that share corners with two equivalent PbS6 octahedra, corners with two BiS6 octahedra, edges with two equivalent BiS6 octahedra, and edges with seven PbS6 octahedra. The corner-sharing octahedra tilt angles range from 0–63°. There are a spread of Pb–S bond distances ranging from 2.85–3.13 Å. In the fourth Pb2+ site, Pb2+ is bonded to six S2- atoms to form PbS6 octahedra that share a cornercorner with one PbS6 octahedra, corners with four BiS6 octahedra, edges with three BiS6 octahedra, and edges with six PbS6 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. There are a spread of Pb–S bond distances ranging from 2.79–3.22 Å. In the fifth Pb2+ site, Pb2+ is bonded to six S2- atoms to form PbS6 octahedra that share a cornercorner with one PbS6 octahedra, corners with four BiS6 octahedra, edges with three BiS6 octahedra, and edges with six PbS6 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. There are a spread of Pb–S bond distances ranging from 2.79–3.21 Å. In the sixth Pb2+ site, Pb2+ is bonded to six S2- atoms to form PbS6 octahedra that share corners with two equivalent PbS6 octahedra, corners with two BiS6 octahedra, edges with two equivalent BiS6 octahedra, and edges with seven PbS6 octahedra. The corner-sharing octahedra tilt angles range from 0–63°. There are a spread of Pb–S bond distances ranging from 2.85–3.14 Å. There are eight inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.66–3.52 Å. In the second Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with two equivalent PbS6 octahedra, corners with two equivalent BiS6 octahedra, edges with three PbS6 octahedra, and edges with seven BiS6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Bi–S bond distances ranging from 2.63–3.43 Å. In the third Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share a cornercorner with one PbS6 octahedra, corners with two equivalent BiS6 octahedra, corners with two equivalent CuS4 tetrahedra, edges with two equivalent PbS6 octahedra, and edges with five BiS6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Bi–S bond distances ranging from 2.65–3.14 Å. In the fourth Bi3+ site, Bi3+ is bonded to six S2- atoms to form distorted BiS6 octahedra that share corners with two equivalent PbS6 octahedra, corners with two equivalent BiS6 octahedra, edges with three PbS6 octahedra, and edges with seven BiS6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Bi–S bond distances ranging from 2.62–3.44 Å. In the fifth Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share a cornercorner with one PbS6 octahedra, corners with two equivalent BiS6 octahedra, corners with two equivalent CuS4 tetrahedra, edges with two equivalent PbS6 octahedra, and edges with five BiS6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Bi–S bond distances ranging from 2.66–3.14 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.65–3.55 Å. In the seventh Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with three PbS6 octahedra and edges with four BiS6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of Bi–S bond distances ranging from 2.78–2.87 Å. In the eighth Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with three PbS6 octahedra and edges with four BiS6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of Bi–S bond distances ranging from 2.77–2.88 Å. There are nineteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to one Pb2+ and four Bi3+ atoms. In the second S2- site, S2- is bonded to one Pb2+ and five Bi3+ atoms to form SBi5Pb octahedra that share corners with two equivalent SBi3Pb3 octahedra and edges with seven SBi5Pb octahedra. The corner-sharing octahedra tilt angles range from 3–4°. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Cu1+, two equivalent Pb2+, and one Bi3+ atom. In the fourth S2- site, S2- is bonded to three Pb2+ and three Bi3+ atoms to form a mixture of corner and edge-sharing SBi3Pb3 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Cu1+, two equivalent Pb2+, and one Bi3+ atom. In the sixth S2- site, S2- is bonded to three Pb2+ and three Bi3+ atoms to form a mixture of distorted corner and edge-sharing SBi3Pb3 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. In the seventh S2- site, S2- is bonded to five Bi3+ atoms to form edge-sharing SBi5 square pyramids. In the eighth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Pb2+ and one Bi3+ atom. In the ninth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Pb2+ and one Bi3+ atom. In the tenth S2- site, S2- is bonded in a 3-coordinate geometry to one Pb2+ and four Bi3+ atoms. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to two Cu1+, one Pb2+, and two equivalent Bi3+ atoms. In the twelfth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Pb2+ and three Bi3+ atoms. In the thirteenth S2- site, S2- is bonded in a 5-coordinate geometry to four Pb2+ and one Bi3+ atom. In the fourteenth S2- site, S2- is bonded to six Pb2+ atoms to form edge-sharing SPb6 octahedra. In the fifteenth S2- site, S2- is bonded in a 4-coordinate geometry to two Cu1+, one Pb2+, and two equivalent Bi3+ atoms. In the sixteenth S2- site, S2- is bonded to one Pb2+ and five Bi3+ atoms to form SBi5Pb octahedra that share corners with two equivalent SBi3Pb3 octahedra and edges with seven SBi5Pb octahedra. The corner-sharing octahedra tilt angles range from 3–4°. In the seventeenth S2- site, S2- is bonded to five Bi3+ atoms to form edge-sharing SBi5 square pyramids. In the eighteenth S2- site, S2- is bonded in a 5-coordinate geometry to four Pb2+ and one Bi3+ atom. In the nineteenth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Pb2+ and three Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3Bi7Pb3(IO)10 by Materials Project

Rb3Pb3Bi7(OI)10 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to two O2- and five I1- atoms. There are one shorter (3.01 Å) and one longer (3.03 Å) Rb–O bond lengths. There are a spread of Rb–I bond distances ranging from 3.54–3.86 Å. In the second Rb1+ site, Rb1+ is bonded in a 2-coordinate geometry to two O2- and three I1- atoms. There are one shorter (2.91 Å) and one longer (3.08 Å) Rb–O bond lengths. There are a spread of Rb–I bond distances ranging from 3.59–4.05 Å. In the third Rb1+ site, Rb1+ is bonded in a distorted single-bond geometry to one O2- and four I1- atoms. The Rb–O bond length is 2.74 Å. There are a spread of Rb–I bond distances ranging from 3.76–4.22 Å. There are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a single-bond geometry to one O2- and two I1- atoms. The Pb–O bond length is 2.27 Å. There are one shorter (3.26 Å) and one longer (3.57 Å) Pb–I bond lengths. In the second Pb2+ site, Pb2+ is bonded in a distorted single-bond geometry to one O2- and three I1- atoms. The Pb–O bond length is 2.19 Å. There are a spread of Pb–I bond distances ranging from 3.10–3.56 Å. In the third Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to two O2- and three I1- atoms. There are one shorter (2.31 Å) and one longer (2.38 Å) Pb–O bond lengths. There are a spread of Pb–I bond distances ranging from 3.19–3.75 Å. There are seven inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to three O2- and two I1- atoms. There are two shorter (2.17 Å) and one longer (2.19 Å) Bi–O bond lengths. There are one shorter (3.34 Å) and one longer (3.75 Å) Bi–I bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to three O2- and two I1- atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.19 Å. There are one shorter (3.34 Å) and one longer (3.39 Å) Bi–I bond lengths. In the third Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to three O2- and two equivalent I1- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.52 Å. There are one shorter (3.35 Å) and one longer (3.66 Å) Bi–I bond lengths. In the fourth Bi3+ site, Bi3+ is bonded in a 2-coordinate geometry to two O2- and two I1- atoms. There are one shorter (2.06 Å) and one longer (2.18 Å) Bi–O bond lengths. There are one shorter (3.05 Å) and one longer (3.52 Å) Bi–I bond lengths. In the fifth Bi3+ site, Bi3+ is bonded in a distorted L-shaped geometry to two O2- and one I1- atom. There are one shorter (2.06 Å) and one longer (2.13 Å) Bi–O bond lengths. The Bi–I bond length is 3.49 Å. In the sixth Bi3+ site, Bi3+ is bonded in a distorted water-like geometry to two O2- and two I1- atoms. There are one shorter (2.07 Å) and one longer (2.12 Å) Bi–O bond lengths. There are one shorter (3.07 Å) and one longer (3.57 Å) Bi–I bond lengths. In the seventh Bi3+ site, Bi3+ is bonded in a distorted L-shaped geometry to two O2- and one I1- atom. There are one shorter (2.07 Å) and one longer (2.15 Å) Bi–O bond lengths. The Bi–I bond length is 3.17 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ and one I1- atom. The O–I bond length is 3.59 Å. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ and one I1- atom. The O–I bond length is 3.36 Å. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Pb2+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two Bi3+ and one I1- atom. The O–I bond length is 3.23 Å. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Pb2+ and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, two Bi3+, and one I1- atom. The O–I bond length is 3.57 Å. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Pb2+, and one Bi3+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Rb1+ and one I1- atom. The O–I bond length is 1.95 Å. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to two Bi3+ and one I1- atom. The O–I bond length is 3.87 Å. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Pb2+ and two Bi3+ atoms. There are ten inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted single-bond geometry to one Bi3+ atom. In the second I1- site, I1- is bonded in a 2-coordinate geometry to two Bi3+ atoms. In the third I1- site, I1- is bonded in a 4-coordinate geometry to one Rb1+, one Pb2+, and two Bi3+ atoms. In the fourth I1- site, I1- is bonded in a 5-coordinate geometry to one Pb2+, four Bi3+, and two O2- atoms. In the fifth I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Rb1+ and one Pb2+ atom. In the sixth I1- site, I1- is bonded in a 3-coordinate geometry to one Rb1+, one Bi3+, and one O2- atom. In the seventh I1- site, I1- is bonded in a 6-coordinate geometry to three Rb1+, one Pb2+, one Bi3+, and one O2- atom. In the eighth I1- site, I1- is bonded in a 5-coordinate geometry to three Rb1+ and two Pb2+ atoms. In the ninth I1- site, I1- is bonded in a 1-coordinate geometry to one O2- atom. In the tenth I1- site, I1- is bonded in a 6-coordinate geometry to two Rb1+, two equivalent Pb2+, one Bi3+, and one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf6PbO18 by Materials Project

Hf6PbO18 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded to six O atoms to form HfO6 octahedra that share corners with six HfO6 octahedra and a faceface with one PbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Hf–O bond distances ranging from 2.04–2.11 Å. In the second Hf site, Hf is bonded to six O atoms to form HfO6 octahedra that share corners with six HfO6 octahedra and faces with two equivalent PbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are two shorter (2.07 Å) and four longer (2.08 Å) Hf–O bond lengths. Pb is bonded to twelve O atoms to form PbO12 cuboctahedra that share faces with eight HfO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.78–2.83 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a linear geometry to two equivalent Hf atoms. In the second O site, O is bonded in a linear geometry to two Hf and one Pb atom. In the third O site, O is bonded in a distorted linear geometry to two equivalent Hf and one Pb atom. In the fourth O site, O is bonded in a linear geometry to two equivalent Hf and one Pb atom. In the fifth O site, O is bonded in a linear geometry to two equivalent Hf atoms. In the sixth O site, O is bonded in a linear geometry to two equivalent Hf atoms. In the seventh O site, O is bonded in a linear geometry to two Hf and one Pb atom.

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