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At least 973 records · Page 54
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DOE OSTI2020

Materials Data on MoPb3 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te2Pb3(BrO3)2 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2PbCl5 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B3Pb6BrO10 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AsPb3 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MoPb by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TePb3Cl4O3 by Materials Project

Pb3TeO3Cl4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to three O2- and five Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.37–2.59 Å. There are a spread of Pb–Cl bond distances ranging from 2.96–3.60 Å. In the second Pb2+ site, Pb2+ is bonded in a 1-coordinate geometry to two O2- and five Cl1- atoms. There are one shorter (2.46 Å) and one longer (2.98 Å) Pb–O bond lengths. There are a spread of Pb–Cl bond distances ranging from 2.83–3.17 Å. In the third Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to two O2- and five Cl1- atoms. There are one shorter (2.44 Å) and one longer (2.49 Å) Pb–O bond lengths. There are a spread of Pb–Cl bond distances ranging from 2.86–3.27 Å. Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.90 Å) and one longer (1.92 Å) Te–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one Te4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Pb2+, one Te4+, and one Cl1- atom. The O–Cl bond length is 3.11 Å. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Pb2+ and one Te4+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three Pb2+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Pb2+ atoms. In the third Cl1- site, Cl1- is bonded in a 6-coordinate geometry to five Pb2+ and one O2- atom. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In10(Pb2S7)3 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsPb3 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgPb2Cl3OF by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on P6(Pb2O5)5 by Materials Project

P6(Pb2O5)5 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are six inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.59–3.00 Å. In the second Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.55–2.96 Å. In the third Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.53–2.94 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.54–3.08 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.29–2.90 Å. In the sixth Pb2+ site, Pb2+ is bonded to six O2- atoms to form distorted PbO6 pentagonal pyramids that share corners with four PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.31–2.90 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent PbO6 pentagonal pyramids. There is three shorter (1.56 Å) and one longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent PbO6 pentagonal pyramids and an edgeedge with one PbO6 pentagonal pyramid. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one P5+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Pb2+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrPb6(Cl3O4)2 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al2PbC2O11 by Materials Project

(Al2Pb(CO5)2)2O2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four water molecules and one Al2Pb(CO5)2 framework. In the Al2Pb(CO5)2 framework, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent PbO5 square pyramids and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–1.94 Å. Pb is bonded to five O atoms to form distorted PbO5 square pyramids that share corners with four equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 58–63°. There are a spread of Pb–O bond distances ranging from 2.44–2.62 Å. There are two inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.26 Å) and two longer (1.31 Å) C–O bond length. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.27 Å) and two longer (1.30 Å) C–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Al and one C atom. In the second O site, O is bonded in a single-bond geometry to one Pb and one C atom. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Al and one Pb atom. In the fourth O site, O is bonded in a 3-coordinate geometry to two equivalent Al and one O atom. The O–O bond length is 1.54 Å. In the fifth O site, O is bonded in a 2-coordinate geometry to one Al, one Pb, and one C atom. In the sixth O site, O is bonded in a water-like geometry to two equivalent Al atoms. In the seventh O site, O is bonded in a 3-coordinate geometry to two equivalent Al and one O atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one Pb and one C atom.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Engineered Sorghum Bagasse Enables a Sustainable Biorefinery with p-Hydroxybenzoic Acid-Based Deep Eutectic Solvent

Integrating multidisciplinary research in plant genetic engineering and renewable deep eutectic solvents (DESs) can facilitate a sustainable and economic biorefinery. In this work, we leveraged a plant genetic engineering approach to specifically incorporate C6C1 monomers into the lignin structure. By expressing the bacterial ubiC gene in sorghum, p-hydroxybenzoic acid (PB)-rich lignin was incorporated into the plant cell wall while this monomer was completely absent in the lignin of the wild-type (WT) biomass. A DES was synthesized with choline chloride (ChCl) and PB and applied to the pretreatment of the PB-rich mutant biomass for a sustainable biorefinery. The release of fermentable sugars was significantly enhanced (~190 % increase) compared to untreated biomass by the DES pretreatment. In particular, the glucose released from the pretreated mutant biomass was up to 12 % higher than that from the pretreated WT biomass. Lignin was effectively removed from the biomass with the preservation of more than half of the β-Ο-4 linkages without condensed aromatic structures. Hydrogenolysis of the fractionated lignin was conducted to demonstrate the potential of phenolic compound production. In addition, a simple hydrothermal treatment could selectively extract PB from the same engineered lignin, showing a possible circular biorefinery. These results suggest that the combination of PB-based DES and engineered PB-rich biomass is a promising strategy to achieve a sustainable closed-loop biorefinery.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Measurement of the inclusive cross sections for W and Z boson production in proton-proton collisions at $\sqrt{\textrm{s}}$ = 5.02 and 13 TeV

Measurements of fiducial and total inclusive cross sections for W and Z boson production are presented in proton-proton collisions at $ \sqrt{s} $ = 5.02 and 13 TeV. Electron and muon decay modes (ℓ = e or μ) are studied in the data collected with the CMS detector in 2017, in dedicated runs with reduced instantaneous luminosity. The data sets correspond to integrated luminosities of 298 ± 6 pb$^{−1}$ at 5.02 TeV and 206 ± 5 pb$^{−1}$ at 13 TeV. Measured values of the products of the total inclusive cross sections and the branching fractions at 5.02 TeV are σ(pp → W + X)$ \mathcal{B} $(W → ℓν) = 7300 ± 10 (stat) ± 60 (syst) ± 140 (lumi) pb, and σ(pp → Z+X)$ \mathcal{B} $(Z → ℓ$^{+}$ℓ$^{−}$) = 669 ± 2 (stat) ± 6 (syst) ± 13 (lumi) pb for the dilepton invariant mass in the range of 60–120 GeV. The corresponding results at 13 TeV are 20480 ± 10 (stat) ± 170 (syst) ± 470 (lumi) pb and 1952 ± 4 (stat) ± 18 (syst) ± 45 (lumi) pb. The measured values agree with cross section calculations at next-to-next-to-leading-order in perturbative quantum chromodynamics. Fiducial and total inclusive cross sections, ratios of cross sections of W$^{+}$ and W$^{−}$ production as well as inclusive W and Z boson production, and ratios of these measurements at 5.02 and 13 TeV are reported.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Measurements of Higgs boson production cross-sections in the $H → τ^+τ^-$ decay channel in pp collisions at $\sqrt{s}$ = 13 TeV with the ATLAS detector

Measurements of the production cross-sections of the Standard Model (SM) Higgs boson (H) decaying into a pair of τ-leptons are presented. The measurements use data collected with the ATLAS detector from pp collisions produced at the Large Hadron Collider at a centre-of-mass energy of $\sqrt{s}$ = 13 TeV, corresponding to an integrated luminosity of 139 fb -1 . Leptonic (τ → ℓν ℓ ν τ ) and hadronic (τ → hadrons ν τ ) decays of the τ-lepton are considered. All measurements account for the branching ratio of H → ττ and are performed with a requirement |y H | < 2.5, where y H is the true Higgs boson rapidity. The cross-section of the pp → H → ττ process is measured to be 2.94 ± 0.21(stat)$^{+0.37}_{-0.32}$(syst) pb, in agreement with the SM prediction of 3.17 ± 0.09 pb. Inclusive cross-sections are determined separately for the four dominant production modes: 2.65 ± 0.41(stat)$^{+0.91}_{-0.67}$(syst) pb for gluon-gluon fusion, 0.197 ± 0.028(stat)$^{+0.032}_{-0.026}$(syst) pb for vector-boson fusion, 0.115 ± 0.058(stat)$^{+0.042}_{-0.040}$(syst) pb for vector-boson associated production, and 0.033 ± 0.031(stat)$^{+0.022}_{-0.017}$(syst) pb for top-quark pair associated production. Measurements in exclusive regions of the phase space, using the simplified template cross-section framework, are also performed. All results are in agreement with the SM predictions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Multiplicity dependence of (multi-)strange hadrons in oxygen-oxygen collisions at $\sqrt{s_{NN}}$ TeV using EPOS4 and AMPT

It is anticipated that the Large Hadron Collider (LHC) will collect data from oxygen-oxygen (O+O) collisions at a center-of-mass energy of $\sqrt{s_{NN}}$ = 7 TeV to explore the effects observed in high multiplicity proton-proton (p+p) and proton-lead (p+pb) collisions that closely related to lead-lead (Pb+Pb) collisions. Furthermore, these effects include azimuthal asymmetries in particle production, as well as variations in the abundances and momentum distributions across different hadron species, which are indicative of collective particle production mechanisms induced by the interactions in the presence of a QGP. The upcoming data on O+O collisions at the LHC are expected to constrain the model parameters and refine our understanding of theoretical models. In this work, the predicted transverse momentum (p T ) spectra, rapidity density distributions (dN/dy), particle yield ratios, and p T -differential ratios of (multi)strange hadrons produced in O+O collisions at $\sqrt{s_{NN}}$ = 7 TeV using AMPT and EPOS4 models are presented. AMPT focuses on preformed hadronic interactions, while EPOS4 incorporates a QGP phase. Stronger radial flow in EPOS4 as compared to AMPT is also observed. AMPT incorporates some flow effects, but the implementation of full hydrodynamic flow in EPOS4 appears to be significantly more effective in reproducing the existing experimental data. Both models predict the final state multiplicity overlap with p+p, p+pb, and Pb+Pb collisions.

Heavy-ion collisions↗
DOE OSTI2024

Selective single-atom adsorption for precision separation of lead ions in tap water via capacitive deionization

Capacitive deionization (CDI) offers a cost-effective and low-energy method for selective removal of Pb 2+ from drinking water. Modifying CDI electrode surfaces with functional groups presents a versatile approach to enhancing selective ion adsorption capacity. However, a comprehensive understanding of the selectivity and removal efficiency of Pb 2+ among diverse functional groups remains unexplored. Here, we investigated the effects of different functional groups (-SH, -COOH, and -NH 2 ) attached to the graphene oxide (GO) electrode surfaces on Pb 2+ selectivity and removal efficiency. Surprisingly, GO-COOH demonstrated single-atom adsorption of Pb 2+ , displaying superior removal efficiency and selectivity compared with -SH and -NH 2 , although -SH possesses significant chelation capability for Pb 2+ . Both density functional theory (DFT) calculations and X-ray pair distribution function (PDF) analyses confirmed that Pb 2+ exhibits a theoretically higher affinity to -COOH. Further, this research deepens our understanding of the interactions between functional groups and heavy metal ions, enabling selective and rapid separation of target cations for water purification.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗