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DOE OSTI2020

Materials Data on BePb3 by Materials Project

Be(Pb)3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional and consists of two beryllium molecules and one Pb framework. In the Pb framework, there are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 8-coordinate geometry to eight Pb atoms. There are four shorter (3.29 Å) and four longer (3.44 Å) Pb–Pb bond lengths. In the second Pb site, Pb is bonded in a 12-coordinate geometry to eight equivalent Pb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re3(PbS3)2 by Materials Project

Re3(PbS3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Re sites. In the first Re site, Re is bonded to five S atoms to form a mixture of edge and corner-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.42–2.59 Å. In the second Re site, Re is bonded to five S atoms to form a mixture of distorted edge and corner-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.41–2.54 Å. In the third Re site, Re is bonded to five S atoms to form distorted edge-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.41–2.46 Å. There are three inequivalent Pb sites. In the first Pb site, Pb is bonded in a water-like geometry to two equivalent S atoms. Both Pb–S bond lengths are 3.01 Å. In the second Pb site, Pb is bonded in a 2-coordinate geometry to two S atoms. There are one shorter (2.86 Å) and one longer (3.12 Å) Pb–S bond lengths. In the third Pb site, Pb is bonded in a distorted L-shaped geometry to two equivalent S atoms. Both Pb–S bond lengths are 2.64 Å. There are six inequivalent S sites. In the first S site, S is bonded in a 4-coordinate geometry to three Re atoms. In the second S site, S is bonded in a 3-coordinate geometry to three Re atoms. In the third S site, S is bonded in a 2-coordinate geometry to two Re and two Pb atoms. In the fourth S site, S is bonded in a 4-coordinate geometry to three Re atoms. In the fifth S site, S is bonded in a 3-coordinate geometry to three Re atoms. In the sixth S site, S is bonded in a distorted T-shaped geometry to one Re and two Pb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb4Pb3(O6F)2 by Materials Project

Nb4Pb3(O6F)2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are seven inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–55°. There are a spread of Nb–O bond distances ranging from 1.84–2.20 Å. In the second Nb5+ site, Nb5+ is bonded to five O2- and one F1- atom to form corner-sharing NbO5F octahedra. The corner-sharing octahedra tilt angles range from 33–46°. There are a spread of Nb–O bond distances ranging from 1.95–2.05 Å. The Nb–F bond length is 2.04 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 36–51°. There are a spread of Nb–O bond distances ranging from 1.81–2.33 Å. In the fourth Nb5+ site, Nb5+ is bonded to five O2- and one F1- atom to form corner-sharing NbO5F octahedra. The corner-sharing octahedra tilt angles range from 34–51°. There are a spread of Nb–O bond distances ranging from 1.92–2.10 Å. The Nb–F bond length is 2.10 Å. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 29–49°. There are a spread of Nb–O bond distances ranging from 1.93–2.12 Å. In the sixth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 29–49°. There are a spread of Nb–O bond distances ranging from 1.94–2.10 Å. In the seventh Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 29–49°. There are a spread of Nb–O bond distances ranging from 1.94–2.09 Å. There are six inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Pb–O bond distances ranging from 2.65–2.79 Å. Both Pb–F bond lengths are 2.53 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to six O2- and two F1- atoms. There are a spread of Pb–O bond distances ranging from 2.46–2.90 Å. There are one shorter (2.49 Å) and one longer (2.70 Å) Pb–F bond lengths. In the third Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to five O2- and two F1- atoms. There are a spread of Pb–O bond distances ranging from 2.52–2.96 Å. There are one shorter (2.50 Å) and one longer (2.53 Å) Pb–F bond lengths. In the fourth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Pb–O bond distances ranging from 2.28–3.04 Å. The Pb–F bond length is 2.84 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Pb–O bond distances ranging from 2.43–2.97 Å. The Pb–F bond length is 2.57 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to five O2- and two F1- atoms. There are a spread of Pb–O bond distances ranging from 2.52–3.00 Å. There are one shorter (2.36 Å) and one longer (2.65 Å) Pb–F bond lengths. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two Pb2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Pb2+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and one Pb2+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and one Pb2+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and one Pb2+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and one Pb2+ atom. In the ninth O2- site, O2- is bonded to two equivalent Nb5+ and two equivalent Pb2+ atoms to form distorted ONb2Pb2 tetrahedra that share corners with four FPb4 tetrahedra. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and two equivalent Pb2+ atoms. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Nb5+ and two equivalent Pb2+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nb5+ and two Pb2+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nb5+ and two equivalent Pb2+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nb5+ and two equivalent Pb2+ atoms. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Nb5+ and one Pb2+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Nb5+ and one Pb2+ atom. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded to four Pb2+ atoms to form distorted edge-sharing FPb4 tetrahedra. In the second F1- site, F1- is bonded to four Pb2+ atoms to form distorted FPb4 tetrahedra that share corners with two equivalent ONb2Pb2 tetrahedra and an edgeedge with one FPb4 tetrahedra. In the third F1- site, F1- is bonded to four Pb2+ atoms to form distorted FPb4 tetrahedra that share corners with two equivalent ONb2Pb2 tetrahedra and an edgeedge with one FPb4 tetrahedra. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to one Nb5+ and one Pb2+ atom. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to one Nb5+ and one Pb2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V2Co3TePb3O14 by Materials Project

Pb3TeCo3V2O14 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are six inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three CoO4 tetrahedra. There is one shorter (1.71 Å) and three longer (1.76 Å) V–O bond length. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three CoO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.71–1.77 Å. In the third V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three CoO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.70–1.77 Å. In the fourth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three CoO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.72–1.76 Å. In the fifth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three CoO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.72–1.76 Å. In the sixth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three CoO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.72–1.76 Å. There are twelve inequivalent Co+2.67+ sites. In the first Co+2.67+ site, Co+2.67+ is bonded to four O2- atoms to form distorted CoO4 tetrahedra that share corners with two equivalent TeO6 octahedra and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There is two shorter (1.96 Å) and two longer (1.99 Å) Co–O bond length. In the second Co+2.67+ site, Co+2.67+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two equivalent TeO6 octahedra and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. There is two shorter (1.95 Å) and two longer (1.98 Å) Co–O bond length. In the third Co+2.67+ site, Co+2.67+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two equivalent TeO6 octahedra and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There is two shorter (1.96 Å) and two longer (1.99 Å) Co–O bond length. In the fourth Co+2.67+ site, Co+2.67+ is bonded to four O2- atoms to form distorted CoO4 tetrahedra that share corners with two equivalent TeO6 octahedra and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedral tilt angles are 66°. There are two shorter (1.96 Å) and two longer (2.04 Å) Co–O bond lengths. In the fifth Co+2.67+ site, Co+2.67+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two equivalent TeO6 octahedra and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There is two shorter (1.96 Å) and two longer (1.99 Å) Co–O bond length. In the sixth Co+2.67+ site, Co+2.67+ is bonded to four O2- atoms to form distorted CoO4 tetrahedra that share corners with two equivalent TeO6 octahedra and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There is two shorter (1.96 Å) and two longer (1.99 Å) Co–O bond length. In the seventh Co+2.67+ site, Co+2.67+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two equivalent TeO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–62°. There are a spread of Co–O bond distances ranging from 1.95–2.00 Å. In the eighth Co+2.67+ site, Co+2.67+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two equivalent TeO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Co–O bond distances ranging from 1.96–1.99 Å. In the ninth Co+2.67+ site, Co+2.67+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two equivalent TeO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–62°. There are a spread of Co–O bond distances ranging from 1.96–2.01 Å. In the tenth Co+2.67+ site, Co+2.67+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two equivalent TeO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–61°. There are a spread of Co–O bond distances ranging from 1.95–1.99 Å. In the eleventh Co+2.67+ site, Co+2.67+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two equivalent TeO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are a spread of Co–O bond distances ranging from 1.97–2.02 Å. In the twelfth Co+2.67+ site, Co+2.67+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two equivalent TeO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are a spread of Co–O bond distances ranging from 1.96–1.99 Å. There are twelve inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.53 Å) and two longer (2.73 Å) Pb–O bond lengths. In the second 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 2.34–3.06 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 2.38–3.18 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.33–3.04 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.35–3.21 Å. In the sixth 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 2.39–2.96 Å. In the seventh 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 2.37–3.05 Å. In the eighth 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 2.39–3.12 Å. In the ninth 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 2.37–3.19 Å. In the tenth 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 2.35–3.06 Å. In the eleventh 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 2.36–3.11 Å. In the twelfth 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 2.36–3.15 Å. There are six inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six CoO4 tetrahedra. There is two shorter (1.95 Å) and four longer (1.97 Å) Te–O bond length. In the second Te4+ site, Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six CoO4 tetrahedra. There are a spread of Te–O bond distances ranging from 1.95–1.97 Å. In the third Te4+ site, Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six CoO4 tetrahedra. There is two shorter (1.95 Å) and four longer (1.96 Å) Te–O bond length. In the fourth Te4+ site, Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six CoO4 tetrahedra. There is four shorter (1.96 Å) and two longer (1.97 Å) Te–O bond length. In the fifth Te4+ site, Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six CoO4 tetrahedra. There is two shorter (1.95 Å) and four longer (1.97 Å) Te–O bond length. In the sixth Te4+ site, Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six CoO4 tetrahedra. There is two shorter (1.95 Å) and four longer (1.96 Å) Te–O bond length. There are forty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one V5+, one Co+2.67+, and one Pb2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and three Pb2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one V5+, one Co+2.67+, and two Pb2+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+, one Co+2.67+, and two Pb2+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+, one Co+2.67+, and two Pb2+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co+2.67+, one Pb2+, and one Te4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co+2.67+, one Pb2+, and one Te4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Co+2.67+, one Pb2+, and one Te4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co+2.67+, one Pb2+, and one Te4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Co+2.67+, one Pb2+, and one Te4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Co+2.67+, one Pb2+, and one Te4+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Co+2.67+, one Pb2+, and one Te4+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Co+2.67+, one Pb2+, and one Te4+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Co+2.67+, one Pb2+, and one Te4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co+2.67+, one Pb2+, and one Te4+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Co+2.67+, one Pb2+, and one Te4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co+2.67+, one Pb2+, and one Te4+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Co+2.67+, one Pb2+, and one Te4+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co+2.67+, one Pb2+, and one Te4+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co+2.67+, one Pb2+, and one Te4+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Co+2.67+, one Pb2+, and one Te4+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co+2.67+, one Pb2+, and one Te4+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Co+2.67+, one Pb2+, and one Te4+ atom. In the twenty-fourth O2- site, O2- is bonded in a single-bond geometry to one V5+ and three Pb2+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to one V5+, one Co+2.67+, and two Pb2+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to one V5+, one Co+2.67+, and two Pb2+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to one V5+, one Co+2.67+, and one Pb2+ atom. In the twenty-eighth O2- site, O2- is bonded in a single-bond geometry to one V5+ and three Pb2+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to one V5+, one Co+2.67+, and one Pb2+ atom. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to one V5+, one Co+2.67+, and two Pb2+ atoms. In the thirty-first O2- site, O2- is bonded in a 2-coordinate geometry to one V5+, one Co+2.67+, and two Pb2+ atoms. In the thirty-second O2- site, O2- is bonded in a single-bond geometry to one V5+ and thre

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn3TeP2Pb3O14 by Materials Project

Pb3TeZn3P2O14 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are twelve inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 tetrahedra that share corners with two equivalent TeO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There is two shorter (1.96 Å) and two longer (2.03 Å) Zn–O bond length. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 tetrahedra that share corners with two equivalent TeO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There is two shorter (1.95 Å) and two longer (2.02 Å) Zn–O bond length. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent TeO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There is two shorter (1.96 Å) and two longer (2.02 Å) Zn–O bond length. In the fourth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent TeO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. There is two shorter (1.96 Å) and two longer (2.03 Å) Zn–O bond length. In the fifth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent TeO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There is two shorter (1.95 Å) and two longer (2.02 Å) Zn–O bond length. In the sixth Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 tetrahedra that share corners with two equivalent TeO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There is two shorter (1.96 Å) and two longer (2.01 Å) Zn–O bond length. In the seventh Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent TeO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–60°. There are a spread of Zn–O bond distances ranging from 1.95–2.01 Å. In the eighth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent TeO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of Zn–O bond distances ranging from 1.95–2.03 Å. In the ninth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent TeO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–60°. There are a spread of Zn–O bond distances ranging from 1.96–2.03 Å. In the tenth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent TeO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There is two shorter (1.95 Å) and two longer (2.00 Å) Zn–O bond length. In the eleventh Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent TeO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of Zn–O bond distances ranging from 1.96–2.04 Å. In the twelfth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent TeO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of Zn–O bond distances ranging from 1.95–2.02 Å. There are twelve inequivalent Pb2+ sites. In the first 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 2.48–2.76 Å. In the second 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 2.37–3.01 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 2.40–3.04 Å. In the fourth 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 2.37–3.04 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.39–3.00 Å. In the sixth 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 2.39–3.16 Å. In the seventh 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 2.39–3.01 Å. In the eighth 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 2.41–3.03 Å. In the ninth 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 2.39–3.10 Å. In the tenth 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 2.39–3.08 Å. In the eleventh 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 2.40–2.91 Å. In the twelfth 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 2.37–3.03 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three ZnO4 tetrahedra. There is one shorter (1.54 Å) and three longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three ZnO4 tetrahedra. There is one shorter (1.54 Å) and three longer (1.57 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three ZnO4 tetrahedra. There is one shorter (1.54 Å) and three longer (1.57 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three ZnO4 tetrahedra. There is one shorter (1.54 Å) and three longer (1.57 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three ZnO4 tetrahedra. There is one shorter (1.54 Å) and three longer (1.57 Å) P–O bond length. There are six inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six ZnO4 tetrahedra. There are a spread of Te–O bond distances ranging from 1.95–1.97 Å. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six ZnO4 tetrahedra. All Te–O bond lengths are 1.95 Å. In the third Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six ZnO4 tetrahedra. There is four shorter (1.95 Å) and two longer (1.96 Å) Te–O bond length. In the fourth Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six ZnO4 tetrahedra. There is two shorter (1.95 Å) and four longer (1.96 Å) Te–O bond length. In the fifth Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six ZnO4 tetrahedra. There is two shorter (1.95 Å) and four longer (1.96 Å) Te–O bond length. In the sixth Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six ZnO4 tetrahedra. All Te–O bond lengths are 1.95 Å. There are forty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+, one Pb2+, and one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three Pb2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+, two Pb2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+, two Pb2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+, two Pb2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Zn2+, one Pb2+, and one Te6+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Zn2+, one Pb2+, and one Te6+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+, one Pb2+, and one Te6+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Zn2+, one Pb2+, and one Te6+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Zn2+, one Pb2+, and one Te6+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Zn2+, one Pb2+, and one Te6+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Zn2+, one Pb2+, and one Te6+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Zn2+, one Pb2+, and one Te6+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Zn2+, one Pb2+, and one Te6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+, one Pb2+, and one Te6+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+, one Pb2+, and one Te6+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Zn2+, one Pb2+, and one Te6+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+, one Pb2+, and one Te6+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Zn2+, one Pb2+, and one Te6+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Zn2+, one Pb2+, and one Te6+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Zn2+, one Pb2+, and one Te6+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+, one Pb2+, and one Te6+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Zn2+, one Pb2+, and one Te6+ atom. In the twenty-fourth O2- site, O2- is bonded in a single-bond geometry to three Pb2+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+, two Pb2+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+, two Pb2+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+, two Pb2+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a single-bond geometry to three Pb2+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+, two Pb2+, and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+, two Pb2+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+, two Pb2+, and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a single-bond geometry to three Pb2+ and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+, two Pb2+, and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+, two Pb2+, and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+, two Pb2+, and one P5+ atom. In the thirty-sixth O2- site, O2- is

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr5Pb3F by Materials Project

Sr5Pb3F crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a distorted square co-planar geometry to six Pb atoms. There are four shorter (3.46 Å) and two longer (4.03 Å) Sr–Pb bond lengths. In the second Sr site, Sr is bonded in a distorted single-bond geometry to five Pb and one F atom. There are a spread of Sr–Pb bond distances ranging from 3.53–3.66 Å. The Sr–F bond length is 2.54 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 10-coordinate geometry to ten Sr atoms. In the second Pb site, Pb is bonded in a 9-coordinate geometry to eight Sr and one Pb atom. The Pb–Pb bond length is 3.16 Å. F is bonded in a tetrahedral geometry to four equivalent Sr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Temporal relationships among lunar crustal rocks

Temporal relationships among the three most common suites of lunar crustal rocks have been investigated by obtaining new high precision ages on Felsic/Alkali-suite Quartz monzodiorite Clast B from breccia 15405 and Magnesian-suite norite 78235/6/8/55/56 and comparing them to previously dated ferroan anorthosite sample 60025. The weighted average age of 4337.19 ± 0.49 Ma of 15405 Clast B is defined by zircon U-Pb and Pb-Pb ages as well as mineral isochron Sm-Nd and Nd-Nd ages. It is identical to the weighted average age for Apollo 17 norite 78235/6/8/55/56 of 4334.1 ± 3.5 Ma which is defined by Pb-Pb ages measured on baddeleyites in this investigation and less precise Pb-Pb and Sm-Nd ages reported in the literature. Both ages are ∼ 25 Ma younger than the weighted average of Sm-Nd and Pb-Pb ages reported in the literature on ferroan anorthosite 60025 of 4359.3 ± 2.3 Ma. The fact that ages of all three samples are defined by multiple U-Pb, Pb-Pb, Sm-Nd, and 142 Nd- 143 Nd chronometers provide confidence that they record the igneous crystallization history of the samples and do not represent disturbances or mixing lines with no temporal significance. Here, the extent to which these three ages represent broader scale magmatism is difficult to evaluate. Nevertheless, the age defined for 15405 Clast B, 78235/6/8/55/56, and 60025 are contemporaneous with the peak of ages observed in detrital zircons from the Apollo 12, 14, 15, and 17 landing sites (4340 ± 20 Ma), a Mg-suite Sm-Nd whole rock isochron defined by samples from Apollo 14, 15, 16, and 17 landing sites (4348 ± 25 Ma), and a Ferroan Anorthosite-suite Sm-Nd whole rock isochron defined by samples from the Apollo 15 and 16 landing sites (4354 ± 29 Ma). This implies that Ferroan Anorthosite-suite magmatism is temporally distinct and earlier than magmatism associated with the Mg-suite and the Felsic/Alkali-suite, as predicted by the lunar magma ocean model of lunar differentiation. The short 35 ± 10 Ma interval between primary ferroan anorthosite magmatism and secondary magmatism suggests that the lunar crust formed over a limited period of time. Although heat from decay of long-lived isotopes, large impacts, tidal heating associated with interactions between the Earth and Moon, and density driven overturn of the magma ocean have all been invoked to explain production of ancient secondary crustal magmatism, only tidal heating and cumulate overturn are consistent with the apparent short duration of secondary crustal magmatism and the great depth of crystallization implied for some Mg-suite samples. The initial ε 143 Nd values derived from the 15405 Clast B and 78238 Mg-suite norite isochrons, as well as a Mg-suite whole rock isochron are −0.23 ± 0.11, −0.27 ± 0.74, and −0.25 ± 0.09, respectively. They are identical within uncertainty indicating that Mg-suite and Felsic/Alkali-suite magmas were derived from materials that had the same time averaged Sm/Nd ratios since the formation of the solar system. This, combined with the contemporaneous nature of 15405 Clast B and 78235/6/8/55/56 Mg-suite norite, is consistent with evolution of both samples, and likely both magma suites, from a common source through closed system fractional crystallization or partial melting processes.

Chronology↗
DOE OSTI2021

Plumbojarosite Remediation of Soil Affects Lead Speciation and Elemental Interactions in Soil and in Mice Tissues

Lead (Pb) contamination of soils is of global concern due to the devastating impacts of Pb exposure in children. Because early-life exposure to Pb has long-lasting health effects, reducing exposure in children is a critical public health goal that has intensified research on the conversion of soil Pb to low bioavailability phases. Recently, plumbojarosite (PLJ) conversion of highly available soil Pb was found to decrease Pb relative bioavailability (RBA <10%). However, there is sparse information concerning interactions between Pb and other elements when contaminated soil, pre- and post-remediation, is ingested and moves through the gastrointestinal tract (GIT). Addressing this may inform drivers of effective chemical remediation strategies. In this study, we utilize bulk and micro-focused Pb X-ray absorption spectroscopy to probe elemental interactions and Pb speciation in mouse diet, cecum, and feces samples following ingestion of contaminated soils pre- and post-PLJ treatment. RBA of treated soils was less than 1% with PLJ phases transiting the GIT with little absorption. In contrast, Pb associated with organics was predominantly found in the cecum. These results are consistent with transit of insoluble PLJ to feces following ingestion. The expanded understanding of Pb interactions during GIT transit complements our knowledge of elemental interactions with Pb that occur at higher levels of biological organization.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Materials Data on Ba(MgPb)2 by Materials Project

Ba(MgPb)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ba is bonded in a 12-coordinate geometry to eight Mg and eight Pb atoms. There are four shorter (3.82 Å) and four longer (4.03 Å) Ba–Mg bond lengths. There are four shorter (3.85 Å) and four longer (3.97 Å) Ba–Pb bond lengths. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 5-coordinate geometry to four equivalent Ba and five Pb atoms. There are one shorter (2.86 Å) and four longer (3.03 Å) Mg–Pb bond lengths. In the second Mg site, Mg is bonded to four equivalent Ba and four equivalent Pb atoms to form MgBa4Pb4 tetrahedra that share corners with twelve equivalent PbBa4Mg4 tetrahedra, edges with two equivalent PbBa4Mg4 tetrahedra, edges with four equivalent MgBa4Pb4 tetrahedra, and faces with four equivalent MgBa4Pb4 tetrahedra. All Mg–Pb bond lengths are 3.02 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 9-coordinate geometry to four equivalent Ba and five Mg atoms. In the second Pb site, Pb is bonded to four equivalent Ba and four equivalent Mg atoms to form distorted PbBa4Mg4 tetrahedra that share corners with twelve equivalent MgBa4Pb4 tetrahedra, edges with two equivalent MgBa4Pb4 tetrahedra, edges with four equivalent PbBa4Mg4 tetrahedra, and faces with four equivalent PbBa4Mg4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BiPd2Pb by Materials Project

Pd2PbBi crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to two Pd, four Pb, and three equivalent Bi atoms. There are one shorter (2.88 Å) and one longer (2.90 Å) Pd–Pd bond lengths. There are two shorter (2.94 Å) and two longer (2.96 Å) Pd–Pb bond lengths. There are a spread of Pd–Bi bond distances ranging from 2.97–3.04 Å. In the second Pd site, Pd is bonded in a 10-coordinate geometry to three Pd, three Pb, and four equivalent Bi atoms. The Pd–Pd bond length is 3.00 Å. There are two shorter (2.90 Å) and one longer (3.14 Å) Pd–Pb bond lengths. There are two shorter (2.92 Å) and two longer (3.01 Å) Pd–Bi bond lengths. In the third Pd site, Pd is bonded in a 10-coordinate geometry to three Pd, three Pb, and four equivalent Bi atoms. There are a spread of Pd–Pb bond distances ranging from 2.94–3.33 Å. There are two shorter (2.91 Å) and two longer (3.00 Å) Pd–Bi bond lengths. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 7-coordinate geometry to seven Pd atoms. In the second Pb site, Pb is bonded in a 5-coordinate geometry to seven Pd atoms. Bi is bonded in a 7-coordinate geometry to seven Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te2Pd3Pb2 by Materials Project

Pd3Pb2Te2 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 6-coordinate geometry to four Pd, four Pb, and two equivalent Te atoms. There are two shorter (3.02 Å) and two longer (3.03 Å) Pd–Pd bond lengths. There are two shorter (2.96 Å) and two longer (3.15 Å) Pd–Pb bond lengths. Both Pd–Te bond lengths are 2.64 Å. In the second Pd site, Pd is bonded in a 10-coordinate geometry to four equivalent Pd, four Pb, and two equivalent Te atoms. There are a spread of Pd–Pb bond distances ranging from 3.03–3.45 Å. Both Pd–Te bond lengths are 2.66 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 6-coordinate geometry to six Pd and four equivalent Te atoms. All Pb–Te bond lengths are 3.57 Å. In the second Pb site, Pb is bonded in a distorted hexagonal planar geometry to six Pd atoms. Te is bonded in a 6-coordinate geometry to three Pd and two equivalent Pb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3Pb4Au by Materials Project

Rb3AuPb4 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 12-coordinate geometry to two equivalent Rb, two equivalent Au, and eight Pb atoms. Both Rb–Rb bond lengths are 4.08 Å. Both Rb–Au bond lengths are 3.85 Å. There are a spread of Rb–Pb bond distances ranging from 3.72–4.27 Å. In the second Rb site, Rb is bonded in a 6-coordinate geometry to one Rb and three Pb atoms. There are one shorter (3.63 Å) and two longer (3.77 Å) Rb–Pb bond lengths. Au is bonded in a 6-coordinate geometry to two equivalent Rb and four Pb atoms. There are two shorter (2.91 Å) and two longer (2.93 Å) Au–Pb bond lengths. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 4-coordinate geometry to four Rb and one Au atom. In the second Pb site, Pb is bonded in a 2-coordinate geometry to three Rb and one Au atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr21In8Pb7 by Materials Project

Sr21In8Pb7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded in a 6-coordinate geometry to three equivalent In and three equivalent Pb atoms. All Sr–In bond lengths are 3.59 Å. All Sr–Pb bond lengths are 3.53 Å. In the second Sr site, Sr is bonded to two equivalent In and three Pb atoms to form distorted SrIn2Pb3 trigonal bipyramids that share corners with two equivalent SrPb6 octahedra, corners with five equivalent SrIn2Pb3 trigonal bipyramids, edges with two equivalent SrIn2Pb3 trigonal bipyramids, and faces with four equivalent SrIn2Pb3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 51°. Both Sr–In bond lengths are 3.43 Å. There are two shorter (3.62 Å) and one longer (3.98 Å) Sr–Pb bond lengths. In the third Sr site, Sr is bonded to six equivalent Pb atoms to form corner-sharing SrPb6 octahedra. All Sr–Pb bond lengths are 3.76 Å. In is bonded in a 9-coordinate geometry to six Sr and three equivalent In atoms. All In–In bond lengths are 3.05 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 9-coordinate geometry to nine Sr atoms. In the second Pb site, Pb is bonded in a cuboctahedral geometry to twelve equivalent Sr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Pb3 by Materials Project

Sr2Pb3 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Sr is bonded in a 6-coordinate geometry to ten Pb atoms. There are a spread of Sr–Pb bond distances ranging from 3.44–3.99 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 9-coordinate geometry to six equivalent Sr and three Pb atoms. There are one shorter (3.07 Å) and two longer (3.31 Å) Pb–Pb bond lengths. In the second Pb site, Pb is bonded to eight equivalent Sr and four equivalent Pb atoms to form a mixture of face and corner-sharing PbSr8Pb4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb6(Pb2O5)5 by Materials Project

Nb6(Pb2O5)5 is Pb (Zr_0.50 Ti_0.48) O_3-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six 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, corners with four NbO6 octahedra, and an edgeedge with one PbO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 20–66°. There are a spread of Nb–O bond distances ranging from 1.93–2.16 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, corners with four NbO6 octahedra, and edges with two equivalent PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 28–75°. There are a spread of Nb–O bond distances ranging from 1.92–2.17 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two PbO6 octahedra, corners with four NbO6 octahedra, and an edgeedge with one PbO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 24–60°. There are a spread of Nb–O bond distances ranging from 1.88–2.23 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 34–59°. There are a spread of Nb–O bond distances ranging from 1.92–2.13 Å. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two PbO6 octahedra, corners with four NbO6 octahedra, and an edgeedge with one PbO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 20–62°. There are a spread of Nb–O bond distances ranging from 1.91–2.18 Å. In the sixth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two PbO6 octahedra, corners with four NbO6 octahedra, and an edgeedge with one PbO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 24–59°. There are a spread of Nb–O bond distances ranging from 1.88–2.22 Å. There are ten 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 49–75°. There are a spread of Pb–O bond distances ranging from 2.43–2.64 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 41–59°. There are a spread of Pb–O bond distances ranging from 2.21–2.27 Å. In the third 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 2.39–2.86 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.46–3.04 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 2.38–3.15 Å. In the sixth 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 2.36–3.09 Å. In the seventh 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 2.52–3.14 Å. In the eighth Pb2+ site, Pb2+ is bonded to seven O2- atoms to form distorted PbO7 hexagonal pyramids that share edges with six NbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.25–3.07 Å. In the ninth 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 2.39–3.17 Å. In the tenth Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.37–3.23 Å. There are twenty-five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate 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 4-coordinate geometry to two Nb5+ and two Pb2+ atoms. 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 1-coordinate geometry to one Nb5+ and three Pb2+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Nb5+ and three Pb2+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two Pb2+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Nb5+ and three Pb2+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Nb5+ and three Pb2+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Nb5+ and two Pb2+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Nb5+ and three Pb2+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and one Pb2+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Pb2+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two Pb2+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Nb5+ and three Pb2+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two Pb2+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ and two Pb2+ atoms. In the eighteenth O2- site, O2- is bonded to four Pb2+ atoms to form edge-sharing OPb4 tetrahedra. In the nineteenth O2- site, O2- is bonded to one Nb5+ and three Pb2+ atoms to form distorted ONbPb3 tetrahedra that share a cornercorner with one ONbPb3 tetrahedra and an edgeedge with one OPb4 tetrahedra. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Pb2+ atoms. In the twenty-first O2- site, O2- is bonded to one Nb5+ and three Pb2+ atoms to form distorted ONbPb3 tetrahedra that share a cornercorner with one ONbPb3 tetrahedra and an edgeedge with one OPb4 tetrahedra. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Nb5+ and three Pb2+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two Pb2+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and one Pb2+ atom. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Nb5+ and three Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on As2Pb14Cl4O17 by Materials Project

Pb14As2O17Cl4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are seven inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to four O2- and three Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.32–2.87 Å. There are a spread of Pb–Cl bond distances ranging from 3.09–3.40 Å. In the second Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- and four Cl1- atoms. There are two shorter (2.30 Å) and one longer (2.52 Å) Pb–O bond lengths. There are a spread of Pb–Cl bond distances ranging from 3.37–3.69 Å. In the third 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 2.30–2.91 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- and four Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.27–2.41 Å. There are a spread of Pb–Cl bond distances ranging from 3.17–3.63 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.40–2.49 Å. There are a spread of Pb–Cl bond distances ranging from 3.36–3.48 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 2.29–2.90 Å. In the seventh 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 2.26–3.03 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.72–1.75 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one As5+ atom. In the third O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Pb2+ and one As5+ atom. 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 to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the seventh O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the eighth O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the ninth O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the tenth O2- site, O2- is bonded in a single-bond geometry to four Pb2+ and one As5+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a body-centered cubic geometry to eight Pb2+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to seven Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba7Pb17O24 by Materials Project

Ba7Pb17O24 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.32 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.88–3.17 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.89–3.16 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.84–3.23 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ba–O bond distances ranging from 2.49–3.08 Å. There are eleven inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a distorted T-shaped geometry to three O2- atoms. All Pb–O bond lengths are 2.22 Å. In the second Pb2+ site, Pb2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are two shorter (2.21 Å) and one longer (2.24 Å) Pb–O bond lengths. In the third Pb2+ site, Pb2+ is bonded in a distorted T-shaped geometry to three O2- atoms. All Pb–O bond lengths are 2.22 Å. In the fourth Pb2+ site, Pb2+ is bonded in a distorted T-shaped geometry to three O2- atoms. All Pb–O bond lengths are 2.21 Å. In the fifth Pb2+ site, Pb2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are two shorter (2.22 Å) and one longer (2.23 Å) Pb–O bond lengths. In the sixth Pb2+ site, Pb2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.18–2.24 Å. In the seventh Pb2+ site, Pb2+ is bonded in a distorted T-shaped geometry to three O2- atoms. All Pb–O bond lengths are 2.22 Å. In the eighth Pb2+ site, Pb2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are one shorter (2.15 Å) and two longer (2.21 Å) Pb–O bond lengths. In the ninth Pb2+ site, Pb2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are two shorter (2.22 Å) and one longer (2.23 Å) Pb–O bond lengths. In the tenth Pb2+ site, Pb2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are one shorter (2.17 Å) and two longer (2.23 Å) Pb–O bond lengths. In the eleventh Pb2+ site, Pb2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are two shorter (2.22 Å) and one longer (2.23 Å) Pb–O bond lengths. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Pb2+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Pb2+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Pb2+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ba2+ and three Pb2+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and three Pb2+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Pb2+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Pb2+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Pb2+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ba2+ and three Pb2+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ba2+ and two Pb2+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Pb2+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Pb2+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Pb2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnPb3 by Materials Project

ZnPb3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Zn is bonded in a distorted square co-planar geometry to twelve Pb atoms. There are four shorter (3.35 Å) and eight longer (3.47 Å) Zn–Pb bond lengths. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded to four equivalent Zn and eight Pb atoms to form a mixture of distorted corner, edge, and face-sharing PbZn4Pb8 cuboctahedra. There are four shorter (3.35 Å) and four longer (3.47 Å) Pb–Pb bond lengths. In the second Pb site, Pb is bonded to four equivalent Zn and eight equivalent Pb atoms to form a mixture of distorted corner, edge, and face-sharing PbZn4Pb8 cuboctahedra.

36 MATERIALS SCIENCE↗