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DOE OSTI2020

Materials Data on Si(PbO2)2 by Materials Project

Pb2SiO4 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are eight inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.25–2.90 Å. In the second Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.24–2.36 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 2.32–2.97 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.30–2.76 Å. In the fifth 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 2.24–2.36 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 2.25–2.86 Å. In the seventh Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.32–2.70 Å. In the eighth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.31–2.94 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. 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 corner-sharing SiO4 tetrahedra. 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 corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the second O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one Si4+ 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 distorted single-bond geometry to three Pb2+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the tenth O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the eleventh O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba13B30(PbO30)2 by Materials Project

Ba13B30(PbO30)2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are seven inequivalent Ba sites. In the first Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.12 Å. In the second Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.11 Å. In the third Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.12 Å. In the fourth Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.12 Å. In the fifth Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.11 Å. In the sixth Ba site, Ba is bonded in a distorted pentagonal pyramidal geometry to six O atoms. There are three shorter (2.68 Å) and three longer (2.69 Å) Ba–O bond lengths. In the seventh Ba site, Ba is bonded in a distorted pentagonal pyramidal geometry to six O atoms. All Ba–O bond lengths are 2.68 Å. There are nine inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.33 Å) and two longer (1.41 Å) B–O bond length. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.33–1.42 Å. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.34 Å) and two longer (1.41 Å) B–O bond length. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.33 Å) and two longer (1.41 Å) B–O bond length. In the fifth B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.33 Å) and two longer (1.41 Å) B–O bond length. In the sixth B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.34 Å) and two longer (1.41 Å) B–O bond length. In the seventh B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.34 Å) and two longer (1.41 Å) B–O bond length. In the eighth B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.33 Å) and two longer (1.41 Å) B–O bond length. In the ninth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.33–1.42 Å. Pb is bonded in a distorted pentagonal pyramidal geometry to six O atoms. There are one shorter (2.62 Å) and five longer (2.63 Å) Pb–O bond lengths. There are thirty inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to two Ba, one B, and one Pb atom. In the second O site, O is bonded in a single-bond geometry to two Ba, one B, and one Pb atom. In the third O site, O is bonded in a distorted single-bond geometry to three Ba and one B atom. The O–B bond length is 1.33 Å. In the fourth O site, O is bonded in a distorted single-bond geometry to three Ba and one B atom. The O–B bond length is 1.33 Å. In the fifth O site, O is bonded in a distorted single-bond geometry to three Ba and one B atom. In the sixth O site, O is bonded in a single-bond geometry to two equivalent Ba, one B, and one Pb atom. The O–B bond length is 1.34 Å. In the seventh O site, O is bonded in a single-bond geometry to two Ba, one B, and one Pb atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Ba and two equivalent B atoms. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Ba and two equivalent B atoms. Both O–B bond lengths are 1.41 Å. In the tenth O site, O is bonded in a bent 120 degrees geometry to one Ba and two B atoms. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one Ba and two B atoms. In the twelfth O site, O is bonded in a bent 120 degrees geometry to one Ba and two B atoms. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to one Ba and two equivalent B atoms. Both O–B bond lengths are 1.41 Å. In the fourteenth O site, O is bonded in a bent 120 degrees geometry to one Ba and two equivalent B atoms. Both O–B bond lengths are 1.41 Å. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to one Ba and two B atoms. In the sixteenth O site, O is bonded in a bent 120 degrees geometry to one Ba and two B atoms. The O–B bond length is 1.41 Å. In the seventeenth O site, O is bonded in a bent 120 degrees geometry to one Ba and two B atoms. In the eighteenth O site, O is bonded in a bent 120 degrees geometry to one Ba and two equivalent B atoms. In the nineteenth O site, O is bonded in a bent 120 degrees geometry to one Ba and two equivalent B atoms. Both O–B bond lengths are 1.41 Å. In the twentieth O site, O is bonded in a bent 120 degrees geometry to one Ba and two B atoms. In the twenty-first O site, O is bonded in a bent 120 degrees geometry to one Ba and two equivalent B atoms. In the twenty-second O site, O is bonded in a bent 120 degrees geometry to one Ba and two B atoms. In the twenty-third O site, O is bonded in a distorted single-bond geometry to three Ba and one B atom. In the twenty-fourth O site, O is bonded in a distorted single-bond geometry to three Ba and one B atom. The O–B bond length is 1.33 Å. In the twenty-fifth O site, O is bonded in a single-bond geometry to two Ba, one B, and one Pb atom. In the twenty-sixth O site, O is bonded in a single-bond geometry to two Ba, one B, and one Pb atom. In the twenty-seventh O site, O is bonded in a distorted single-bond geometry to three Ba and one B atom. In the twenty-eighth O site, O is bonded in a distorted single-bond geometry to three Ba and one B atom. The O–B bond length is 1.33 Å. In the twenty-ninth O site, O is bonded in a distorted single-bond geometry to three Ba and one B atom. The O–B bond length is 1.33 Å. In the thirtieth O site, O is bonded in a distorted single-bond geometry to three Ba and one B atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B8PbO15 by Materials Project

B8PbO15 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are eight inequivalent B sites. In the first B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There is three shorter (1.46 Å) and one longer (1.55 Å) B–O bond length. In the second B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.54 Å. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.38 Å) B–O bond length. In the fifth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.52 Å. In the sixth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.35–1.40 Å. In the seventh B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. In the eighth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.38 Å) B–O bond length. Pb is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Pb–O bond distances ranging from 2.53–2.71 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three B atoms. In the second O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the third O site, O is bonded in a bent 120 degrees geometry to two B and one Pb atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two B and one Pb atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to two B and one Pb atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the seventh O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the eighth O site, O is bonded in a bent 150 degrees geometry to two B atoms. In the ninth O site, O is bonded in a bent 120 degrees geometry to two B and one Pb atom. In the tenth O site, O is bonded in a single-bond geometry to one B and one Pb atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the twelfth O site, O is bonded in a single-bond geometry to one B atom. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the fourteenth O site, O is bonded in a single-bond geometry to one B and one Pb atom. In the fifteenth O site, O is bonded in a single-bond geometry to one B atom.

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, -1, 1) direction. 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 2.14–2.22 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 27–45°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. 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 38–44°. There are a spread of P–O bond distances ranging from 1.52–1.68 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a 2-coordinate 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 bent 150 degrees geometry to one Pb and 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 150 degrees geometry to one Pb and one P atom. In the sixth O site, O is bonded in a 2-coordinate geometry to one Pb and one P atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one P atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Pb and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PdRhPb4 by Materials Project

RhPdPb4 is Khatyrkite-derived structured and crystallizes in the tetragonal I422 space group. The structure is three-dimensional. Rh is bonded in a distorted q6 geometry to two equivalent Pd and eight equivalent Pb atoms. Both Rh–Pd bond lengths are 2.97 Å. All Rh–Pb bond lengths are 2.99 Å. Pd is bonded in a distorted q6 geometry to two equivalent Rh and eight equivalent Pb atoms. All Pd–Pb bond lengths are 2.99 Å. Pb is bonded in a 7-coordinate geometry to two equivalent Rh, two equivalent Pd, and three equivalent Pb atoms. There are one shorter (3.24 Å) and two longer (3.41 Å) Pb–Pb bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaPb2(SO4)3 by Materials Project

BaPb2(SO4)3 crystallizes in the monoclinic Pm 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 2.71–3.08 Å. In the second 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 2.72–3.08 Å. In the third 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 2.72–3.09 Å. In the fourth 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 2.71–3.09 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 2.68–3.09 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 2.68–3.09 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 2.68–3.06 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 2.65–3.07 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 2.65–3.07 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 2.69–3.06 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 2.70–3.06 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 2.67–3.06 Å. There are eleven inequivalent S6+ sites. In the first 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 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 (1.48 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 1.47–1.51 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 1.47–1.51 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 1.47–1.51 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 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 Pb2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+ and one S6+ atom. The O–S bond length is 1.47 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Pb2+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to 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 single-bond geometry to two equivalent Ba2+, one Pb2+, and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Pb2+, and one S6+ atom. The O–S bond length is 1.50 Å. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Pb2+, and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Pb2+, and one S6+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one S6+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one S6+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two equivalent Pb2+, and one S6+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to three 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 equivalent Pb2+, and one S6+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two equivalent Pb2+, and one S6+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two equivalent 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. The O–S bond length is 1.51 Å. 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 two Ba2+, one Pb2+, and one S6+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two 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 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 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PdPb4Au by Materials Project

PdAuPb4 is Khatyrkite-derived structured and crystallizes in the tetragonal I422 space group. The structure is three-dimensional. Pd is bonded in a 10-coordinate geometry to two equivalent Au and eight equivalent Pb atoms. Both Pd–Au bond lengths are 2.91 Å. All Pd–Pb bond lengths are 3.08 Å. Au is bonded in a distorted q6 geometry to two equivalent Pd and eight equivalent Pb atoms. All Au–Pb bond lengths are 3.08 Å. Pb is bonded in a 7-coordinate geometry to two equivalent Pd, two equivalent Au, and three equivalent Pb atoms. There are one shorter (3.26 Å) and two longer (3.45 Å) Pb–Pb bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V2SiPb5O12 by Materials Project

V2Pb5SiO12 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 two equivalent 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 1.73–1.77 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 two PbO6 pentagonal pyramids and an edgeedge with one PbO6 pentagonal pyramid. There is two shorter (1.73 Å) and two longer (1.77 Å) V–O bond length. There are eight inequivalent Pb2+ sites. In the first 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 2.28–2.62 Å. In the second Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.28–3.17 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, corners with two equivalent VO4 tetrahedra, corners with two SiO4 tetrahedra, and an edgeedge with one VO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.26–2.77 Å. In the fourth 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 fifth 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 SiO4 tetrahedra, and an edgeedge with one VO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.27–2.79 Å. In the sixth Pb2+ site, Pb2+ is bonded to six O2- atoms to form distorted PbO6 pentagonal pyramids that share corners with two VO4 tetrahedra, corners with two equivalent SiO4 tetrahedra, and an edgeedge with one VO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.26–2.75 Å. In the seventh 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 2.51–3.16 Å. In the eighth 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 2.42–3.15 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three PbO6 pentagonal pyramids. There is three shorter (1.66 Å) and one longer (1.67 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three PbO6 pentagonal pyramids. There are a spread of Si–O bond distances ranging from 1.65–1.67 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one Si4+ 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 distorted single-bond geometry to three Pb2+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and three Pb2+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and three Pb2+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and three Pb2+ atoms. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and three Pb2+ atoms. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and three Pb2+ atoms. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and three Pb2+ atoms. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and three Pb2+ atoms. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and three Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Probing lead acetate in solution using X-ray diffraction

Here, for the purpose of water purification involving toxic metal sensing and removal, high energy X-ray diffraction experiments have been performed on lead acetate Pb(Ac) 2 solutions, liquid and amorphous glutathione disulfide (GSSG), and their mixtures. The data have been interpreted using Empirical Potential Structure Refinement and pair distribution function analysis. At the highest concentration of 1 M Pb(Ac) 2 in water, the lead molecules are found to cluster and the second shell in the water structure becomes slightly more ordered as the water molecules become compressed. Liquid and amorphous GSSG are found to hydrogen bond primarily via OH-O interactions, while NH-O bonds are much more distorted. Aqueous solutions of Pb(Ac) 2 + GSSG show the closest Pb-O (carboxyl) and Pb-N (amine) bonds both at a distance of 2.5 ± 0.1 Å at a concentration of 1 M Pb(Ac) 2 in water. At 0.75 M Pb(Ac) 2 in water, strong Pb-S bonds are found at a distance of 2.8 ± 0.1 Å. The implications for lead removal using capacitive deionization are discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Skewness and kurtosis of mean transverse momentum fluctuations at the LHC energies

The first measurements of skewness and kurtosis of mean transverse momentum ($\langle$$p_T\rangle$) fluctuations are reported in Pb–Pb collisions at $\sqrt{s_{NN}}$ = 5.02 TeV, Xe–Xe collisions at $\sqrt{s_{NN}}$ = 5.44 TeV and pp collisions at $\sqrt{s}$ = 5.02 TeV using the ALICE detector. The measurements are carried out as a function of system size $\langle$dN ch /dη$\rangle$$^{1/3}_{|η|<0.5}$, using charged particles with transverse momentum ($p_T$) and pseudorapidity (η), in the range 0.2<$p_T$<3.0 GeV/c and |η|<0.8, respectively. In Pb–Pb and Xe–Xe collisions, positive skewness is observed in the fluctuations of $\langle$$p_T\rangle$ for all centralities, which is significantly larger than what would be expected in the scenario of independent particle emission. This positive skewness is considered a crucial consequence of the hydrodynamic evolution of the hot and dense nuclear matter created in heavy-ion collisions. Furthermore, similar observations of positive skewness for minimum bias pp collisions are also reported here. Kurtosis of $\langle$$p_T\rangle$ fluctuations is found to be in good agreement with the kurtosis of Gaussian distribution, for most central Pb–Pb collisions. Hydrodynamic model calculations with MUSIC using Monte Carlo Glauber initial conditions are able to explain the measurements of both skewness and kurtosis qualitatively from semicentral to central collisions in Pb–Pb system. Color reconnection mechanism in PYTHIA8 model seems to play a pivotal role in capturing the qualitative behavior of the same measurements in pp collisions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Search for the Chiral Magnetic Effect with charge-dependent azimuthal correlations in Xe–Xe collisions at s NN = 5.44 TeV

Charge-dependent two- and three-particle correlations measured in Xe–Xe collisions at $\sqrt{s_{NN}}$ = TeV are presented. Results are obtained for charged particles in the pseudorapidity range |η| and transverse momentum interval 02. ≤ p T < GeV/c for different collision centralities. The three-particle correlator γ αβ ≡ $\langle$cos(φ α + φ β - 2Ψ a )$\rangle$, calculated for different combinations of charge sign α and β, is expected to be sensitive to the presence of the Chiral Magnetic Effect (CME). Its magnitude is similar to the one observed in Pb–Pb collisions in contrast to a smaller CME signal in Xe–Xe collisions than in Pb–Pb collisions predicted by Monte Carlo (MC) calculations including a magnetic field induced by the spectator protons. These observations point to a large non-CME contribution to the correlator. Furthermore, the charge dependence of γ αβ can be described by a blast wave model calculation that incorporates background effects and by the Anomalous Viscous Fluid Dynamics model with values of the CME signal consistent with zero. The Xe–Xe and Pb–Pb results are combined with the expected CME signal dependence on the system size from the MC calculations including a magnetic field to obtain the fraction of CME contribution in γ αβ , $f$ CME . The CME fraction is compatible with zero for the 30% most central events in both systems and then becomes positive. This yields an upper limit of 2% (3%) and 25% (32%) at 95% (99.7%) confidence level for the CME signal contribution to γ αβ in the 0–70% Xe–Xe and Pb–Pb collisions, respectively.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Expanding the Cage of 2D Bromide Perovskites by Large A-Site Cations

Two-dimensional (2D) halide perovskites have outstanding optoelectronic properties, and they feature a variety of organic cation spacers and cage A-site cations that can be incorporated into their structures. It has recently been reported that the Goldschmidt tolerance factor can be relaxed and expanded in iodide 2D perovskites. Bromide 2D perovskites, whose multilayer structures and optical properties are much less studied, provide a great platform for studying structure-property relationships for 2D perovskites with large Asite cations. Herein, we report the synthesis and structure of three new 2D bromide perovskites-(BA)(2)(MHy)(2)Pb3Br10 (BA, butylammonium; MHy, methylhydrazinium), (BA)(2)(EA)(2)Pb3Br10 (EA is ethylammonium), and (BA)(2)(DMA)Pb2Br7 (DMA is dimethylammonium). We compared them with other 2D perovskites with different A-site cations but with the same spacer and layer thickness. Single-crystal structures show that the Pb-Br bonds are elongated to accommodate the large A-site cations. Additionally, the octahedra in (BA)(2)(MHy)(2)Pb3Br10 and (BA)(2)(EA)(2)Pb3Br10 are highly distorted, and their different stacking patterns of the inner and outer layers lead to the formation of the n = 3 phases. Density functional theory calculations show that 2D perovskites with larger A-site cations (e.g., DMA, MHy, and EA) have smaller band dispersions and larger effective masses than those with Cs+ and MA. (BA)(2)(MHy)(2)Pb3Br10 also exhibits one of the largest Rashba splittings in the literature. Structures with large cage cations also exhibit high band gaps within the same n number and short photoluminescence (PL) lifetimes. Temperature- and power-dependent PL measurements reveal that the broad shoulder in the PL peak originates from the trap states.

Emission↗
DOE OSTI2022

Efficient Removal of Lead Ions from Aqueous Media Using Sustainable Sources Based on Marine Algae

The goal of this project is to explore a new method to efficiently remove Pb(II) ions from water by processing Undaria pinnatifida into immobilized beads using sodium alginate and calcium chloride. The resulting biosorbent was characterized by Fourier transform infrared spectroscopy (FTIR) and scanning electron microscopy coupled with energy-dispersive X-ray spectroscopy (SEM-EDS). Using immobilized U. pinnatifida, we investigated the effect of various factors on Pb(II) ion removal efficiency such as temperature, pH, ionic strength, time, and underlying biosorption mechanisms. For Pb(II) ion biosorption studies, Pb(II) ion biosorption data were obtained and analyzed using Langmuir and Freundlich adsorption models. It is found that the maximum Pb(II) ion adsorption capacity (X m ) of U. pinnatifida was estimated to be ~5 times greater than that of activated carbon, indicating the superior Pb(II) ion removal capability of U. pinnatifida compared to activated carbon. In addition, a thermodynamic study indicates that biosorption processes are found to be endothermic and an increase in the Pb(II) ion solution temperature provides a more preferential reaction toward Pb(II) ion biosorption.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Observation of novel charge ordering and spin reorientation in perovskite oxide PbFeO 3

Pb M O 3 ( M = 3 d transition metals) family shows systematic variations in charge distribution and intriguing physical properties due to its delicate energy balance between Pb 6 s and transition metal 3 d orbitals. However, the detailed structure and physical properties of PbFeO 3 remain unclear. Herein, we reveal that PbFeO 3 crystallizes into an unusual 2 a p × 6 a p × 2 a p orthorhombic perovskite super unit cell with space group Cmcm . The distinctive crystal construction and valence distribution of Pb 2+ 0.5 Pb 4+ 0.5 FeO 3 lead to a long range charge ordering of the -A-B-B- type of the layers with two different oxidation states of Pb (Pb 2+ and Pb 4+ ) in them. A weak ferromagnetic transition with canted antiferromagnetic spins along the a -axis is found to occur at 600 K. In addition, decreasing the temperature causes a spin reorientation transition towards a collinear antiferromagnetic structure with spin moments along the b -axis near 418 K. Our theoretical investigations reveal that the peculiar charge ordering of Pb generates two Fe 3+ magnetic sublattices with competing anisotropic energies, giving rise to the spin reorientation at such a high critical temperature.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Measurements of the suppression and correlations of dijets in Xe+Xe collisions at $\sqrt{s{NN}}$ = 5.44 TeV

Measurements of the suppression and correlations of dijets is performed using 3 µb –1 of Xe+Xe data at $\sqrt{s{NN}}$ = 5.44 TeV collected with the ATLAS detector at the CERN Large Hadron Collider. Dijets with jets reconstructed using the R = 0.4 anti- k t algorithm are measured differentially in jet p T over the range of 32 to 398 GeV and the centrality of the collisions. Significant dijet momentum imbalance is found in the most central Xe+Xe collisions, which decreases in more peripheral collisions. Results from the measurement of per-pair normalized and absolutely normalized dijet p T balance are compared with previous Pb + Pb measurements at $\sqrt{s{NN}}$ = 5.02 TeV. The differences between the dijet suppression in Xe+Xe and Pb + Pb are further quantified by the ratio of pair nuclear-modification factors. The results are found to be consistent with those measured in Pb + Pb data when compared in classes of the same event activity and when taking into account the difference between the center-of-mass energies of the initial parton scattering process in Xe+Xe and Pb + Pb collisions. These results should provide input for a better understanding of the role of energy density, system size, path length, and fluctuations in the parton energy loss.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Nuclear suppression of coherent J / ψ photoproduction in heavy-ion ultraperipheral collisions and leading twist nuclear shadowing

We determine the nuclear suppression factor S Pb ( x ) , where x = M J / ψ 2 / W γ p 2 with M J / ψ the J / ψ mass and W γ p the photon-nucleon energy, for the cross section of coherent J / ψ photoproduction in heavy-ion ultraperipheral collisions at the Large Hadron Collider and Relativistic Heavy Ion Collider by performing the χ 2 fit to all available data on the cross section d σ A A → J / ψ A A / d y as a function of the J / ψ rapidity y and the photoproduction cross section σ γ A → J / ψ A ( W γ p ) as a function of W γ p . We find that while the d σ A A → J / ψ A A / d y data alone constrain S Pb ( x ) for x ≥ 10 − 3 , the combined d σ A A → J / ψ A A / d y and σ γ A → J / ψ A ( W γ p ) data allow us to determine S Pb ( x ) in the wide interval 10 − 5 < x < 0.05 . In particular, the data favor S Pb ( x ) , which decreases with a decrease of x in the 10 − 4 < x < 0.01 interval and can be both decreasing or constant for x < 10 − 4 . Identifying S Pb ( x ) with the ratio of the gluon distributions in Pb and the proton R g ( x , Q 0 2 ) = g A ( x , Q 0 2 ) / [ A g p ( x , Q 0 2 ) ] , we demonstrate that the leading twist approximation for nuclear shadowing provides a good description of all the data on d σ A A → J / ψ A A / d y and σ γ A → J / ψ A ( W γ p ) as well as on the experimental values for S Pb ( x ) derived from σ γ A → J / ψ A ( W γ p ) . We also show that modern nuclear parton distributions reasonably reproduce S Pb ( x ) as well. Published by the American Physical Society 2024

Guzey, V. (ORCID:0000000223938507)↗
DOE OSTI2020

Studies of charm quark diffusion inside jets using PbPb and pp collisions at $\sqrt{s_\mathrm{NN}} =$ 5.02 TeV

The first study of charm quark diffusion with respect to the jet axis in heavy ion collisions is presented. The measurement is performed using jets with $p^{jet}_T > 60 GeV / c$ and $D^0$ mesons with $p^D_T > 4 GeV / c$ in lead-lead (Pb-Pb) and proton-proton ($pp$) collisions at a nucleon-nucleon center-of-mass energy of $\sqrt{s_{NN}} = 5.02 TeV$, recorded by the CMS detector at the LHC. The radial distribution of $D^0$ mesons with respect to the jet axis is sensitive to the production mechanisms of the meson, as well as to the energy loss and diffusion processes undergone by its parent parton inside the strongly interacting medium produced in Pb-Pb collisions. When compared to Monte Carlo event generators, the radial distribution in $pp$ collisions is found to be well described by pythia, while the slope of the distribution predicted by sherpa is steeper than that of the data. In Pb-Pb collisions, compared to the $pp$ results, the $D^0$ meson distribution for $4 < p^D_T < 20 GeV / c$ hints at a larger distance on average with respect to the jet axis, reflecting a diffusion of charm quarks in the medium created in heavy ion collisions. At higher $p^D_T$, the Pb-Pb and $pp$ radial distributions are found to be similar.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS2005

Rate of Iron Transfer Through the Horse Spleen Ferritin Shell Determined by the Rate of Formation of Prussian Blue and Fe-desferrioxamine Within the Ferritin Cavity

Iron (2+ and 3+) is believed to transfer through the three-fold channels in the ferritin shell during iron deposition and release in animal ferritins. However, the rate of iron transit in and out through these channels has not been reported. The recent synthesis of [Fe(CN)(sub 6)](3-), Prussian Blue (PB) and desferrioxamine (DES) all trapped within the horse spleen ferritin (HoSF) interior makes these measurements feasible. We report the rate of Fe(2+) penetrating into the ferritin interior by adding external Fe(2+) to [Fe(CN)(sub 6)](3-) encapsulated in the HoSF interior and measuring the rate of formation of the resulting encapsulated PB. The rate at which Fe(2+) reacts with [Fe(CN)(sub 6)](3-) in the HoSF interior is much slower than the formation of free PB in solution and is proceeded by a lag period. We assume this lag period and the difference in rate represent the transfer of Fe(2+) through the HoSF protein shell. The calculated diffusion coefficient, D approx. 5.8 x 10(exp -20) square meters per second corresponds to the measured lag time of 10-20 s before PB forms within the HoSF interior. The activation energy for Fe(2+) transfer from the outside solution through the protein shell was determined to be 52.9 kJ/mol by conducting the reactions at 10 to approximately 40 C. The reaction of Fe(3+) with encapsulated [Fe(CN)6](4-) also readily forms PB in the HoSF interior, but the rate is faster than the corresponding Fe(2+) reaction. The rate for Fe(3+) transfer through the ferritin shell was confirmed by measuring the rate of the formation of Fe-DES inside HoSF and an activation energy of 58.4 kJ/mol was determined. An attempt was made to determine the rate of iron (2+ and 3+) transit out from the ferritin interior by adding excess bipyridine or DES to PB trapped within the HoSF interior. However, the reactions are slow and occur at almost identical rates for free and HoSF-encapsulated PB, indicating that the transfer of iron from the interior through the protein shell is faster than the rate-limiting step of PB dissociation. The method described in this work presents a novel way of determining the rate of transfer of iron and possibly other small molecules through the ferritin shell.

Zhang, Bo↗