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DOE OSTI2020

Materials Data on AsHPb4(ClO)4 by Materials Project

Pb4AsH(OCl)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 1-coordinate geometry to one O2- and six Cl1- atoms. The Pb–O bond length is 2.39 Å. There are a spread of Pb–Cl bond distances ranging from 2.87–3.62 Å. In the second Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to three O2- and three Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.37–2.58 Å. There are a spread of Pb–Cl bond distances ranging from 2.95–3.53 Å. In the third Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.48–2.67 Å. There are a spread of Pb–Cl bond distances ranging from 3.20–3.40 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to three O2- and three Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.33–2.49 Å. There are a spread of Pb–Cl bond distances ranging from 2.98–3.50 Å. As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.80–1.86 Å. H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.71 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+, one As3+, and one Cl1- atom. The O–Cl bond length is 3.39 Å. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Pb2+ and one As3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Pb2+, one As3+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one H1+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to five Pb2+ and one O2- atom. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three equivalent Pb2+ atoms. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Pb2+ atoms. 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 BaPb2(SO4)3 by Materials Project

BaPb2(SO4)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.12 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.35 Å. In the third Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.34 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.33 Å. There are eight inequivalent Pb2+ sites. In the first 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 2.65–3.12 Å. In the second 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 2.65–3.13 Å. In the third 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 2.65–3.10 Å. In the fourth 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 2.62–3.08 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 2.63–3.10 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 2.68–3.07 Å. In the seventh 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 2.68–3.07 Å. In the eighth 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 2.68–3.07 Å. There are twelve inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.47 Å) and three longer (1.50 Å) S–O bond length. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.48 Å) and three longer (1.50 Å) S–O bond length. In the third S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.47 Å) and three longer (1.50 Å) S–O bond length. In the fourth S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the fifth S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the sixth S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the seventh S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. In the eighth S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the ninth S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the tenth S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the eleventh S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. In the twelfth S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one Pb2+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one Pb2+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to two Ba2+, one Pb2+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one Pb2+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one Pb2+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one Pb2+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one Pb2+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Pb2+, and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Pb2+, and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Pb2+, and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one S6+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two Pb2+, and one S6+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two Pb2+, and one S6+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one S6+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two Pb2+, and one S6+ atom. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one S6+ atom. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two Pb2+, and one S6+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two Pb2+, and one S6+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two Pb2+, and one S6+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two Pb2+, and one S6+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two Pb2+, and one S6+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Pb2+, and one S6+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two Pb2+, and one S6+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Pb2+, and one S6+ atom. In the thirtieth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two Pb2+, and one S6+ atom. In the thirty-first O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two Pb2+, and one S6+ atom. In the thirty-second O2- site, O2- is bonded in a single-bond geometry to three Pb2+ and one S6+ atom. In the thirty-third O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one S6+ atom. In the thirty-fourth O2- site, O2- is bonded in a single-bond geometry to one Ba2+, two Pb2+, and one S6+ atom. In the thirty-fifth O2- site, O2- is bonded in a single-bond geometry to one Ba2+, two Pb2+, and one S6+ atom. In the thirty-sixth O2- site, O2- is bonded in a single-bond geometry to one Ba2+, two Pb2+, and one S6+ atom. In the thirty-seventh O2- site, O2- is bonded in a single-bond geometry to one Ba2+, two Pb2+, and one S6+ atom. In the thirty-eighth O2- site, O2- is bonded in a single-bond geometry to three Pb2+ and one S6+ atom. In the thirty-ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one S6+ atom. In the fortieth O2- site, O2- is bonded in a single-bond geometry to one Ba2+, two Pb2+, and one S6+ atom. In the forty-first O2- site, O2- is bonded in a single-bond geometry to one Ba2+, two Pb2+, and one S6+ atom. In the forty-second O2- site, O2- is bonded in a single-bond geometry to one Ba2+, two Pb2+, and one S6+ atom. In the forty-third O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two Pb2+, and one S6+ atom. In the forty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Pb2+, and one S6+ atom. In the forty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two Pb2+, and one S6+ atom. In the forty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two Pb2+, and one S6+ atom. In the forty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two Pb2+, and one S6+ atom. In the forty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Pb2+, and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeAgPb by Materials Project

CeAgPb crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to six equivalent Ag and six equivalent Pb atoms. There are a spread of Ce–Ag bond distances ranging from 3.66–4.11 Å. There are a spread of Ce–Pb bond distances ranging from 3.66–4.12 Å. Ag is bonded in a 10-coordinate geometry to six equivalent Ce, three equivalent Ag, and one Pb atom. There are one shorter (3.28 Å) and two longer (3.30 Å) Ag–Ag bond lengths. The Ag–Pb bond length is 3.59 Å. Pb is bonded in a 10-coordinate geometry to six equivalent Ce, one Ag, and three equivalent Pb atoms. There are one shorter (3.28 Å) and two longer (3.30 Å) Pb–Pb bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HPb3Cl4OF by Materials Project

H2(Pb3OCl4F)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two hydrogen molecules and one Pb3OCl4F framework. In the Pb3OCl4F framework, there are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to one O2-, five Cl1-, and two equivalent F1- atoms. The Pb–O bond length is 2.30 Å. There are a spread of Pb–Cl bond distances ranging from 2.93–3.18 Å. There are one shorter (2.55 Å) and one longer (2.64 Å) Pb–F bond lengths. In the second Pb2+ site, Pb2+ is bonded in a 1-coordinate geometry to six Cl1- and one F1- atom. There are a spread of Pb–Cl bond distances ranging from 2.90–3.10 Å. The Pb–F bond length is 2.56 Å. In the third Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to two equivalent O2-, five Cl1-, and one F1- atom. Both Pb–O bond lengths are 2.27 Å. There are a spread of Pb–Cl bond distances ranging from 3.04–3.34 Å. The Pb–F bond length is 2.57 Å. O2- is bonded in a distorted trigonal non-coplanar geometry to three Pb2+ and two Cl1- atoms. There are one shorter (3.47 Å) and one longer (3.50 Å) O–Cl bond lengths. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Pb2+, one O2-, and one F1- atom. The Cl–F bond length is 3.25 Å. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Pb2+ and one F1- atom. The Cl–F bond length is 3.28 Å. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Pb2+, one O2-, and one F1- atom. The Cl–F bond length is 3.28 Å. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Pb2+ atoms. F1- is bonded to four Pb2+ and three Cl1- atoms to form distorted edge-sharing FPb4Cl3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb6(Pb2O5)5 by Materials Project

Nb6(Pb2O5)5 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two PbO6 octahedra and corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 22–58°. There are a spread of Nb–O bond distances ranging from 1.91–2.19 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent PbO6 octahedra and corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 34–60°. There are a spread of Nb–O bond distances ranging from 1.92–2.14 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two PbO6 octahedra and corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 19–65°. There are a spread of Nb–O bond distances ranging from 1.91–2.18 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent PbO6 octahedra and corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 31–73°. There are a spread of Nb–O bond distances ranging from 1.93–2.16 Å. There are eight inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to six O2- atoms to form PbO6 octahedra that share corners with six NbO6 octahedra. The corner-sharing octahedra tilt angles range from 42–60°. There are a spread of Pb–O bond distances ranging from 2.22–2.28 Å. In the second Pb2+ site, Pb2+ is bonded to six O2- atoms to form PbO6 octahedra that share corners with six NbO6 octahedra. The corner-sharing octahedra tilt angles range from 50–73°. There are a spread of Pb–O bond distances ranging from 2.45–2.60 Å. In the third 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 2.37–3.16 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 2.41–3.23 Å. In the fifth Pb2+ site, Pb2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.48–3.12 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.38 Å) and two longer (2.74 Å) Pb–O bond lengths. In the seventh 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 2.27–3.13 Å. In the eighth 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 2.39–2.79 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Nb5+ and three Pb2+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Nb5+ and three Pb2+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Nb5+ and one Pb2+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Nb5+ and three Pb2+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two Pb2+ atoms. In the seventh O2- site, O2- is bonded to one Nb5+ and three Pb2+ atoms to form distorted corner-sharing ONbPb3 tetrahedra. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Nb5+ and three Pb2+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and two Pb2+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Pb2+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two Pb2+ atoms. In the twelfth O2- site, O2- is bonded to one Nb5+ and three Pb2+ atoms to form distorted corner-sharing ONbPb3 tetrahedra. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Nb5+ and one Pb2+ atom. In the fourteenth O2- site, O2- is bonded to four Pb2+ atoms to form edge-sharing OPb4 tetrahedra. In the fifteenth O2- site, O2- is bonded to one Nb5+ and three Pb2+ atoms to form distorted ONbPb3 tetrahedra that share corners with two equivalent ONbPb3 tetrahedra and an edgeedge with one OPb4 tetrahedra. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Nb5+ and three Pb2+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ and one Pb2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2PbO6 by Materials Project

K2PbO6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.69–3.24 Å. In the second K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.70–3.24 Å. Pb is bonded in an octahedral geometry to six O atoms. There are a spread of Pb–O bond distances ranging from 2.00–2.57 Å. There are six inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two K, one Pb, and one O atom. The O–O bond length is 1.34 Å. In the second O site, O is bonded in a 4-coordinate geometry to two K, one Pb, and one O atom. The O–O bond length is 1.35 Å. In the third O site, O is bonded in a 4-coordinate geometry to three K and one Pb atom. In the fourth O site, O is bonded in a 4-coordinate geometry to two K, one Pb, and one O atom. In the fifth O site, O is bonded in a 4-coordinate geometry to two K, one Pb, and one O atom. In the sixth O site, O is bonded in a 4-coordinate geometry to three K and one Pb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb10Pb10(S8Cl)3 by Materials Project

Pb10Sb10(S8Cl)3 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are five inequivalent Pb2+ sites. In the first 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 2.80–3.43 Å. In the second 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 2.89–3.35 Å. In the third Pb2+ site, Pb2+ is bonded to five S2- and two equivalent Cl1- atoms to form distorted PbS5Cl2 pentagonal bipyramids that share edges with four SbS5 square pyramids and faces with two equivalent PbS5Cl2 pentagonal bipyramids. There are a spread of Pb–S bond distances ranging from 2.92–3.03 Å. Both Pb–Cl bond lengths are 3.12 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to six S2- and two equivalent Cl1- atoms. There are a spread of Pb–S bond distances ranging from 2.98–3.29 Å. Both Pb–Cl bond lengths are 3.04 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to six S2- and two equivalent Cl1- atoms. There are a spread of Pb–S bond distances ranging from 2.96–3.21 Å. Both Pb–Cl bond lengths are 2.99 Å. There are five inequivalent Sb+3.10+ sites. In the first Sb+3.10+ site, Sb+3.10+ is bonded to five S2- atoms to form a mixture of distorted edge and corner-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.48–3.11 Å. In the second Sb+3.10+ site, Sb+3.10+ is bonded to five S2- atoms to form SbS5 square pyramids that share corners with four SbS5 square pyramids, edges with two equivalent PbS5Cl2 pentagonal bipyramids, and edges with four SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.47–2.80 Å. In the third Sb+3.10+ site, Sb+3.10+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.48–2.86 Å. In the fourth Sb+3.10+ site, Sb+3.10+ is bonded to five S2- atoms to form a mixture of distorted edge and corner-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.48–3.15 Å. In the fifth Sb+3.10+ site, Sb+3.10+ is bonded to five S2- atoms to form distorted SbS5 square pyramids that share corners with two equivalent SbS5 square pyramids, edges with two equivalent PbS5Cl2 pentagonal bipyramids, and edges with three SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.44–3.14 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one Sb+3.10+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one Sb+3.10+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one Sb+3.10+ atom. In the fourth S2- site, S2- is bonded to one Pb2+ and four Sb+3.10+ atoms to form edge-sharing SSb4Pb square pyramids. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one Sb+3.10+ atom. In the sixth S2- site, S2- is bonded in a distorted water-like geometry to two Pb2+ and two equivalent Sb+3.10+ atoms. In the seventh S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one Sb+3.10+ atom. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to two Pb2+ and two equivalent Sb+3.10+ atoms. In the ninth S2- site, S2- is bonded in a distorted water-like geometry to two Pb2+ and two equivalent Sb+3.10+ atoms. In the tenth S2- site, S2- is bonded to one Pb2+ and four Sb+3.10+ atoms to form a mixture of distorted edge and corner-sharing SSb4Pb square pyramids. In the eleventh S2- site, S2- is bonded in a 2-coordinate geometry to two Pb2+ and two equivalent Sb+3.10+ atoms. In the twelfth S2- site, S2- is bonded to one Pb2+ and four Sb+3.10+ atoms to form a mixture of distorted edge and corner-sharing SSb4Pb square pyramids. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Pb2+ atoms. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four equivalent Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaHgPb by Materials Project

BaHgPb crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba is bonded in a 12-coordinate geometry to six equivalent Hg and six equivalent Pb atoms. There are a spread of Ba–Hg bond distances ranging from 3.65–3.92 Å. There are a spread of Ba–Pb bond distances ranging from 3.66–3.98 Å. Hg is bonded in a 10-coordinate geometry to six equivalent Ba, one Hg, and three equivalent Pb atoms. The Hg–Hg bond length is 2.99 Å. There are two shorter (3.14 Å) and one longer (3.36 Å) Hg–Pb bond lengths. Pb is bonded in a 10-coordinate geometry to six equivalent Ba, three equivalent Hg, and one Pb atom. The Pb–Pb bond length is 3.08 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Si3Ge(PbO2)8 by Materials Project

GeSi3(PbO2)8 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one GeSi3(PbO2)8 sheet oriented in the (0, 0, 1) direction. there are eight inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.12–2.38 Å. In the second Pb2+ site, Pb2+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.12–2.38 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 2.12–2.37 Å. In the fourth 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 2.12–2.37 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.11–3.02 Å. In the sixth 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 2.11–2.53 Å. In the seventh Pb2+ site, Pb2+ is bonded to four O2- atoms to form distorted PbO4 trigonal pyramids that share an edgeedge with one GeO4 tetrahedra and an edgeedge with one SiO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.07–2.88 Å. In the eighth Pb2+ site, Pb2+ is bonded to four O2- atoms to form distorted PbO4 trigonal pyramids that share edges with two SiO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.07–2.80 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two SiO4 tetrahedra and an edgeedge with one PbO4 trigonal pyramid. There are a spread of Ge–O bond distances ranging from 1.75–1.81 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two SiO4 tetrahedra and an edgeedge with one PbO4 trigonal pyramid. 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 a cornercorner with one GeO4 tetrahedra, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one PbO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one GeO4 tetrahedra, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one PbO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two Pb2+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to two Pb2+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Pb2+ and one Ge4+ atom. 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 bent 150 degrees geometry to one Ge4+ and one Si4+ atom. 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 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 trigonal planar geometry to two Pb2+ and one Ge4+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ atoms. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to one Pb2+ and two Si4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pb2+, one Ge4+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho20Cu6(Pb3S14)3 by Materials Project

Ho20Cu6(Pb3S14)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with three HoS6 octahedra, corners with two PbS7 pentagonal bipyramids, edges with five HoS6 octahedra, and edges with two CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–41°. There are a spread of Ho–S bond distances ranging from 2.70–2.80 Å. In the second Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with three HoS6 octahedra, a cornercorner with one HoS7 pentagonal bipyramid, a cornercorner with one PbS7 pentagonal bipyramid, edges with five HoS6 octahedra, and edges with two CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–39°. There are a spread of Ho–S bond distances ranging from 2.71–2.75 Å. In the third Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with three HoS6 octahedra, a cornercorner with one PbS7 pentagonal bipyramid, edges with five HoS6 octahedra, and edges with two CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–38°. There are a spread of Ho–S bond distances ranging from 2.70–2.77 Å. In the fourth Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with three HoS6 octahedra, a cornercorner with one HoS7 pentagonal bipyramid, edges with five HoS6 octahedra, and edges with two CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–38°. There are a spread of Ho–S bond distances ranging from 2.71–2.77 Å. In the fifth Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with three HoS6 octahedra, edges with five HoS6 octahedra, and edges with two CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–40°. There are a spread of Ho–S bond distances ranging from 2.71–2.77 Å. In the sixth Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with three HoS6 octahedra, edges with five HoS6 octahedra, and edges with two CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–41°. There are a spread of Ho–S bond distances ranging from 2.70–2.78 Å. In the seventh Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with two HoS6 octahedra, a cornercorner with one PbS7 pentagonal bipyramid, edges with two HoS6 octahedra, an edgeedge with one HoS7 pentagonal bipyramid, edges with two PbS7 pentagonal bipyramids, and edges with two CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–48°. There are a spread of Ho–S bond distances ranging from 2.67–2.75 Å. In the eighth Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with two HoS6 octahedra, a cornercorner with one HoS7 pentagonal bipyramid, edges with two HoS6 octahedra, an edgeedge with one HoS7 pentagonal bipyramid, an edgeedge with one PbS7 pentagonal bipyramid, and edges with two CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–63°. There are a spread of Ho–S bond distances ranging from 2.69–2.82 Å. In the ninth Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with two HoS6 octahedra, a cornercorner with one HoS7 pentagonal bipyramid, a cornercorner with one PbS7 pentagonal bipyramid, edges with two HoS6 octahedra, edges with two PbS7 pentagonal bipyramids, and edges with two CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–50°. There are a spread of Ho–S bond distances ranging from 2.66–2.78 Å. In the tenth Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with two HoS6 octahedra, edges with two HoS6 octahedra, an edgeedge with one HoS7 pentagonal bipyramid, and edges with two CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–55°. There are a spread of Ho–S bond distances ranging from 2.64–2.81 Å. In the eleventh Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with two HoS6 octahedra, a cornercorner with one PbS7 pentagonal bipyramid, edges with two HoS6 octahedra, and edges with two CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–56°. There are a spread of Ho–S bond distances ranging from 2.64–2.80 Å. In the twelfth Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with two HoS6 octahedra, a cornercorner with one PbS7 pentagonal bipyramid, edges with two HoS6 octahedra, an edgeedge with one PbS7 pentagonal bipyramid, and edges with two CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–57°. There are a spread of Ho–S bond distances ranging from 2.70–2.77 Å. In the thirteenth Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with three HoS6 octahedra, corners with three PbS7 pentagonal bipyramids, a cornercorner with one CuS4 tetrahedra, edges with five HoS6 octahedra, and an edgeedge with one HoS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 2–48°. There are a spread of Ho–S bond distances ranging from 2.68–2.77 Å. In the fourteenth Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with three HoS6 octahedra, a cornercorner with one PbS7 pentagonal bipyramid, corners with two equivalent HoS7 pentagonal bipyramids, a cornercorner with one CuS4 tetrahedra, and edges with five HoS6 octahedra. The corner-sharing octahedra tilt angles range from 4–63°. There are a spread of Ho–S bond distances ranging from 2.69–2.83 Å. In the fifteenth Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with three HoS6 octahedra, a cornercorner with one HoS7 pentagonal bipyramid, corners with two equivalent PbS7 pentagonal bipyramids, a cornercorner with one CuS4 tetrahedra, edges with five HoS6 octahedra, and an edgeedge with one PbS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 2–50°. There are a spread of Ho–S bond distances ranging from 2.66–2.80 Å. In the sixteenth Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with three HoS6 octahedra, a cornercorner with one HoS7 pentagonal bipyramid, a cornercorner with one CuS4 tetrahedra, and edges with five HoS6 octahedra. The corner-sharing octahedra tilt angles range from 7–55°. There are a spread of Ho–S bond distances ranging from 2.63–2.85 Å. In the seventeenth Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with three HoS6 octahedra, a cornercorner with one PbS7 pentagonal bipyramid, a cornercorner with one CuS4 tetrahedra, and edges with five HoS6 octahedra. The corner-sharing octahedra tilt angles range from 7–56°. There are a spread of Ho–S bond distances ranging from 2.62–2.85 Å. In the eighteenth Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with three HoS6 octahedra, a cornercorner with one PbS7 pentagonal bipyramid, a cornercorner with one CuS4 tetrahedra, edges with five HoS6 octahedra, and an edgeedge with one PbS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 3–57°. There are a spread of Ho–S bond distances ranging from 2.69–2.81 Å. In the nineteenth Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ho–S bond distances ranging from 2.63–3.23 Å. In the twentieth Ho3+ site, Ho3+ is bonded to seven S2- atoms to form distorted HoS7 pentagonal bipyramids that share corners with eight HoS6 octahedra, a cornercorner with one CuS4 tetrahedra, edges with four HoS6 octahedra, and a faceface with one PbS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 23–70°. There are a spread of Ho–S bond distances ranging from 2.62–3.19 Å. There are six inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one HoS6 octahedra, a cornercorner with one PbS7 pentagonal bipyramid, corners with two CuS4 tetrahedra, and edges with four HoS6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Cu–S bond distances ranging from 2.33–2.37 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one HoS6 octahedra, corners with two CuS4 tetrahedra, and edges with four HoS6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Cu–S bond distances ranging from 2.29–2.37 Å. In the third Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one HoS6 octahedra, corners with two CuS4 tetrahedra, and edges with four HoS6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Cu–S bond distances ranging from 2.33–2.38 Å. In the fourth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one HoS6 octahedra, corners with two CuS4 tetrahedra, and edges with four HoS6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are one shorter (2.32 Å) and three longer (2.36 Å) Cu–S bond lengths. In the fifth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one HoS6 octahedra, a cornercorner with one PbS7 pentagonal bipyramid, corners with two CuS4 tetrahedra, and edges with four HoS6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Cu–S bond distances ranging from 2.33–2.36 Å. In the sixth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one HoS6 octahedra, a cornercorner with one HoS7 pentagonal bipyramid, corners with two CuS4 tetrahedra, and edges with four HoS6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are one shorter (2.33 Å) and three longer (2.36 Å) Cu–S bond lengths. There are nine inequivalent Pb2+ sites. In the first 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 2.85–3.45 Å. In the second 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 2.84–3.44 Å. In the third 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 2.88–3.40 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 2.85–3.49 Å. In the fifth 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 2.82–3.45 Å. In the sixth 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 2.85–3.37 Å. In the seventh Pb2+ site, Pb2+ is bonded to seven S2- atoms to form distorted PbS7 pentagonal bipyramids that share corners with eight HoS6 octahedra, a cornercorner with one CuS4 tetrahedra, edges with four HoS6 octahedra, a faceface with one HoS7 pentagonal bipyramid, and a faceface with one PbS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 21–74°. There are a spread of Pb–S bond distances ranging from 2.84–3.24 Å. In the eighth 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 2.83–3.24 Å. In the ninth Pb2+ site, Pb2+ is bonded to seven S2- atoms to form distorted PbS7 pentagonal bipyramids that share corners with eight HoS6 octahedra, a cornercorner with one CuS4 tetrahedra, edges with four HoS6 octahedra, and a faceface with one PbS7 pentagonal bipy

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te4Pb5Se by Materials Project

Pb5Te4Se is Caswellsilverite-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing PbTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (3.24 Å) and two longer (3.31 Å) Pb–Te bond lengths. In the second Pb2+ site, Pb2+ is bonded to five Te2- and one Se2- atom to form a mixture of corner and edge-sharing PbTe5Se octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are four shorter (3.24 Å) and one longer (3.36 Å) Pb–Te bond lengths. The Pb–Se bond length is 3.22 Å. In the third Pb2+ site, Pb2+ is bonded to two Te2- and four equivalent Se2- atoms to form PbTe2Se4 octahedra that share corners with six PbTe6 octahedra and edges with twelve PbTe5Se octahedra. The corner-sharing octahedral tilt angles are 0°. Both Pb–Te bond lengths are 3.29 Å. All Pb–Se bond lengths are 3.24 Å. In the fourth Pb2+ site, Pb2+ is bonded to two equivalent Te2- and four equivalent Se2- atoms to form PbTe2Se4 octahedra that share corners with six PbTe6 octahedra and edges with twelve PbTe5Se octahedra. The corner-sharing octahedral tilt angles are 0°. Both Pb–Te bond lengths are 3.29 Å. All Pb–Se bond lengths are 3.24 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to six Pb2+ atoms to form TePb6 octahedra that share corners with six TePb6 octahedra, edges with four equivalent SePb6 octahedra, and edges with eight TePb6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second Te2- site, Te2- is bonded to six Pb2+ atoms to form TePb6 octahedra that share a cornercorner with one SePb6 octahedra, corners with five TePb6 octahedra, and edges with twelve TePb6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third Te2- site, Te2- is bonded to six Pb2+ atoms to form TePb6 octahedra that share corners with six TePb6 octahedra, edges with four equivalent SePb6 octahedra, and edges with eight TePb6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are four shorter (3.24 Å) and one longer (3.31 Å) Te–Pb bond lengths. Se2- is bonded to six Pb2+ atoms to form SePb6 octahedra that share corners with two equivalent TePb6 octahedra, corners with four equivalent SePb6 octahedra, edges with four equivalent SePb6 octahedra, and edges with eight TePb6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaCdPb by Materials Project

BaCdPb crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba is bonded in a 12-coordinate geometry to six equivalent Cd and six equivalent Pb atoms. There are a spread of Ba–Cd bond distances ranging from 3.65–3.94 Å. There are a spread of Ba–Pb bond distances ranging from 3.65–3.97 Å. Cd is bonded in a 10-coordinate geometry to six equivalent Ba, one Cd, and three equivalent Pb atoms. The Cd–Cd bond length is 2.98 Å. There are two shorter (3.14 Å) and one longer (3.28 Å) Cd–Pb bond lengths. Pb is bonded in a 10-coordinate geometry to six equivalent Ba, three equivalent Cd, and one Pb atom. The Pb–Pb bond length is 3.13 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on P2PbO9 by Materials Project

(PbP2O8)2O2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four water molecules and two PbP2O8 sheets oriented in the (0, 0, 1) direction. In each PbP2O8 sheet, Pb is bonded to six O atoms to form PbO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.16–2.25 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent PbO6 octahedra. The corner-sharing octahedra tilt angles range from 39–50°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent PbO6 octahedra. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of P–O bond distances ranging from 1.55–1.59 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Pb and one P atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Pb and one P atom. In the third O site, O is bonded in a single-bond geometry to one P atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Pb and one P atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Pb and one P atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Pb and one P atom. In the seventh O site, O is bonded in a single-bond geometry to one P atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Pb and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on EuZnPb by Materials Project

EuZnPb crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Eu is bonded in a 12-coordinate geometry to six equivalent Zn and six equivalent Pb atoms. There are a spread of Eu–Zn bond distances ranging from 3.36–3.61 Å. There are a spread of Eu–Pb bond distances ranging from 3.38–3.66 Å. Zn is bonded in a 10-coordinate geometry to six equivalent Eu, one Zn, and three equivalent Pb atoms. The Zn–Zn bond length is 2.59 Å. There are two shorter (2.91 Å) and one longer (3.12 Å) Zn–Pb bond lengths. Pb is bonded in a 10-coordinate geometry to six equivalent Eu, three equivalent Zn, and one Pb atom. The Pb–Pb bond length is 3.11 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Si3PbO10 by Materials Project

K2PbSi3O10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.73–3.29 Å. In the second K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.88–3.35 Å. Pb is bonded to six O atoms to form PbO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.18–2.21 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent PbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent PbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent PbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two K, one Pb, and one Si atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one K and two Si atoms. In the third O site, O is bonded in a 1-coordinate geometry to one K, one Pb, and one Si atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two K, one Pb, and one Si atom. In the fifth O site, O is bonded in an L-shaped geometry to two equivalent K atoms. In the sixth O site, O is bonded in a 1-coordinate geometry to two K, one Pb, and one Si atom. In the seventh O site, O is bonded in a 2-coordinate geometry to two equivalent K and two Si atoms. In the eighth O site, O is bonded in a 1-coordinate geometry to two K, one Pb, and one Si atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one K and two Si atoms. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one K, one Pb, and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V2GePb5O12 by Materials Project

Pb5GeO4(VO4)2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three PbO6 pentagonal pyramids and an edgeedge with one PbO6 pentagonal pyramid. There are a spread of V–O bond distances ranging from 1.73–1.77 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two PbO6 pentagonal pyramids and an edgeedge with one PbO6 pentagonal pyramid. There are a spread of V–O bond distances ranging from 1.72–1.77 Å. In the third V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four PbO6 pentagonal pyramids and an edgeedge with one PbO6 pentagonal pyramid. There are a spread of V–O bond distances ranging from 1.73–1.77 Å. In the fourth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four PbO6 pentagonal pyramids and an edgeedge with one PbO6 pentagonal pyramid. There are a spread of V–O bond distances ranging from 1.73–1.77 Å. There are eight 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 2.41–3.13 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 2.50–3.16 Å. In the third Pb2+ site, Pb2+ is bonded to six O2- atoms to form distorted PbO6 pentagonal pyramids that share corners with four PbO6 pentagonal pyramids, a cornercorner with one GeO4 tetrahedra, corners with three VO4 tetrahedra, and an edgeedge with one GeO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.29–3.03 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 2.26–3.10 Å. In the fifth Pb2+ site, Pb2+ is bonded to six O2- atoms to form distorted PbO6 pentagonal pyramids that share corners with four PbO6 pentagonal pyramids, corners with two equivalent VO4 tetrahedra, corners with two GeO4 tetrahedra, and an edgeedge with one VO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.24–2.76 Å. In the sixth Pb2+ site, Pb2+ is bonded to six O2- atoms to form distorted PbO6 pentagonal pyramids that share corners with two equivalent PbO6 pentagonal pyramids, corners with four VO4 tetrahedra, and an edgeedge with one VO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.24–2.84 Å. In the seventh Pb2+ site, Pb2+ is bonded to six O2- atoms to form distorted PbO6 pentagonal pyramids that share corners with four PbO6 pentagonal pyramids, corners with two VO4 tetrahedra, corners with two equivalent GeO4 tetrahedra, and an edgeedge with one VO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.28–2.79 Å. In the eighth Pb2+ site, Pb2+ is bonded to six O2- atoms to form distorted PbO6 pentagonal pyramids that share corners with two equivalent PbO6 pentagonal pyramids, corners with two VO4 tetrahedra, corners with two equivalent GeO4 tetrahedra, and an edgeedge with one VO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.27–2.80 Å. 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 three PbO6 pentagonal pyramids and an edgeedge with one PbO6 pentagonal pyramid. There is three shorter (1.78 Å) and one longer (1.79 Å) Ge–O bond length. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four PbO6 pentagonal pyramids. There is one shorter (1.77 Å) and three longer (1.79 Å) Ge–O bond length. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and three Pb2+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and three Pb2+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and three Pb2+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and three Pb2+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one Ge4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to three Pb2+ and one Ge4+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and three Pb2+ atoms. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and three Pb2+ atoms. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and three Pb2+ atoms. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and three Pb2+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one Ge4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one Ge4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and three Pb2+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and three Pb2+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and three Pb2+ atoms. In the eighteenth 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 In2SnPb by Materials Project

In2PbSn crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are two inequivalent In sites. In the first In site, In is bonded to eight In and four equivalent Sn atoms to form distorted InIn8Sn4 cuboctahedra that share corners with four equivalent InIn8Sn4 cuboctahedra, corners with eight equivalent PbIn4Sn4Pb4 cuboctahedra, edges with eight equivalent InIn8Pb4 cuboctahedra, edges with eight equivalent PbIn4Sn4Pb4 cuboctahedra, edges with eight equivalent SnIn4Sn4Pb4 cuboctahedra, faces with two equivalent PbIn4Sn4Pb4 cuboctahedra, faces with four equivalent SnIn4Sn4Pb4 cuboctahedra, and faces with twelve InIn8Sn4 cuboctahedra. There are four shorter (3.30 Å) and four longer (3.52 Å) In–In bond lengths. All In–Sn bond lengths are 3.51 Å. In the second In site, In is bonded to eight In and four equivalent Pb atoms to form distorted InIn8Pb4 cuboctahedra that share corners with four equivalent InIn8Pb4 cuboctahedra, corners with eight equivalent SnIn4Sn4Pb4 cuboctahedra, edges with eight equivalent InIn8Sn4 cuboctahedra, edges with eight equivalent PbIn4Sn4Pb4 cuboctahedra, edges with eight equivalent SnIn4Sn4Pb4 cuboctahedra, faces with two equivalent SnIn4Sn4Pb4 cuboctahedra, faces with four equivalent PbIn4Sn4Pb4 cuboctahedra, and faces with twelve InIn8Sn4 cuboctahedra. All In–In bond lengths are 3.30 Å. All In–Pb bond lengths are 3.57 Å. Pb is bonded to four equivalent In, four equivalent Pb, and four equivalent Sn atoms to form PbIn4Sn4Pb4 cuboctahedra that share corners with four equivalent PbIn4Sn4Pb4 cuboctahedra, corners with eight equivalent InIn8Sn4 cuboctahedra, edges with eight equivalent SnIn4Sn4Pb4 cuboctahedra, edges with sixteen InIn8Sn4 cuboctahedra, faces with four equivalent SnIn4Sn4Pb4 cuboctahedra, faces with six InIn8Sn4 cuboctahedra, and faces with eight equivalent PbIn4Sn4Pb4 cuboctahedra. All Pb–Pb bond lengths are 3.30 Å. All Pb–Sn bond lengths are 3.54 Å. Sn is bonded to four equivalent In, four equivalent Pb, and four equivalent Sn atoms to form SnIn4Sn4Pb4 cuboctahedra that share corners with four equivalent SnIn4Sn4Pb4 cuboctahedra, corners with eight equivalent InIn8Pb4 cuboctahedra, edges with eight equivalent PbIn4Sn4Pb4 cuboctahedra, edges with sixteen InIn8Sn4 cuboctahedra, faces with four equivalent PbIn4Sn4Pb4 cuboctahedra, faces with six InIn8Sn4 cuboctahedra, and faces with eight equivalent SnIn4Sn4Pb4 cuboctahedra. All Sn–Sn bond lengths are 3.30 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on P2PbO8 by Materials Project

PbP2O8 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one PbP2O8 sheet oriented in the (0, 0, 1) direction. Pb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Pb–O bond distances ranging from 2.56–2.81 Å. There are two inequivalent P sites. In the first P site, P is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the second P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.54 Å) and one longer (1.56 Å) P–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Pb and one P atom. In the second O site, O is bonded in a single-bond geometry to one P atom. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent Pb and one P atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Pb and one P atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Pb and one P atom. In the sixth O site, O is bonded in a single-bond geometry to one Pb and one P atom. In the seventh O site, O is bonded in a single-bond geometry to one P atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two equivalent Pb and one P atom.

36 MATERIALS SCIENCE↗