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DOE OSTI2020

Materials Data on BaPb3 by Materials Project

BaPb3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to twelve Pb atoms to form a mixture of face and corner-sharing BaPb12 cuboctahedra. There are three shorter (3.72 Å) and nine longer (3.73 Å) Ba–Pb bond lengths. In the second Ba site, Ba is bonded to twelve Pb atoms to form a mixture of face and corner-sharing BaPb12 cuboctahedra. There are six shorter (3.72 Å) and six longer (3.77 Å) Ba–Pb bond lengths. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 4-coordinate geometry to four Ba and six Pb atoms. There are a spread of Pb–Pb bond distances ranging from 3.25–3.53 Å. In the second Pb site, Pb is bonded in a distorted square co-planar geometry to four Ba and four equivalent Pb atoms.

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Materials Data on Pb3O4 by Materials Project

Pb3O4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Pb+2.67+ sites. In the first Pb+2.67+ site, Pb+2.67+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.25–2.72 Å. In the second Pb+2.67+ site, Pb+2.67+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.25–2.91 Å. In the third Pb+2.67+ site, Pb+2.67+ is bonded to six O2- atoms to form edge-sharing PbO6 octahedra. There are two shorter (2.19 Å) and four longer (2.25 Å) Pb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Pb+2.67+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to four Pb+2.67+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Pb+2.67+ atoms.

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DOE OSTI2020

Materials Data on Li8Pb3 by Materials Project

Li8Pb3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Li8Pb3 sheet oriented in the (0, 0, 1) direction. there are four inequivalent Li sites. In the first Li site, Li is bonded to three equivalent Li and four Pb atoms to form distorted LiLi3Pb4 tetrahedra that share corners with four LiLi3Pb4 tetrahedra, edges with nine LiLi3Pb4 tetrahedra, and faces with three equivalent LiLi4Pb4 tetrahedra. All Li–Li bond lengths are 2.90 Å. There are one shorter (2.86 Å) and three longer (2.92 Å) Li–Pb bond lengths. In the second Li site, Li is bonded in a distorted trigonal non-coplanar geometry to one Li and three equivalent Pb atoms. The Li–Li bond length is 3.04 Å. All Li–Pb bond lengths are 2.98 Å. In the third Li site, Li is bonded to four equivalent Li and four Pb atoms to form a mixture of distorted edge, face, and corner-sharing LiLi4Pb4 tetrahedra. There are one shorter (2.86 Å) and three longer (2.93 Å) Li–Li bond lengths. There are three shorter (2.90 Å) and one longer (2.91 Å) Li–Pb bond lengths. In the fourth Li site, Li is bonded in a 10-coordinate geometry to eight Li and six Pb atoms. There are a spread of Li–Pb bond distances ranging from 3.34–3.37 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 7-coordinate geometry to ten Li atoms. In the second Pb site, Pb is bonded in a body-centered cubic geometry to fourteen Li atoms.

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DOE OSTI2020

Materials Data on Li10Pb3 by Materials Project

Li10Pb3 crystallizes in the cubic P-43m space group. The structure is three-dimensional. there are seven inequivalent Li sites. In the first Li site, Li is bonded in a 3-coordinate geometry to three equivalent Pb atoms. All Li–Pb bond lengths are 2.99 Å. In the second Li site, Li is bonded in a distorted q6 geometry to twelve Li atoms. There are a spread of Li–Li bond distances ranging from 2.97–3.10 Å. In the third Li site, Li is bonded in a distorted trigonal planar geometry to three equivalent Pb atoms. All Li–Pb bond lengths are 2.87 Å. In the fourth Li site, Li is bonded in a 3-coordinate geometry to three equivalent Li and three equivalent Pb atoms. All Li–Pb bond lengths are 2.88 Å. In the fifth Li site, Li is bonded in a 4-coordinate geometry to four equivalent Pb atoms. All Li–Pb bond lengths are 3.21 Å. In the sixth Li site, Li is bonded in a 2-coordinate geometry to two equivalent Li and four equivalent Pb atoms. There are two shorter (2.88 Å) and two longer (3.20 Å) Li–Pb bond lengths. In the seventh Li site, Li is bonded in a 4-coordinate geometry to one Li and four equivalent Pb atoms. There are two shorter (2.99 Å) and two longer (3.02 Å) Li–Pb bond lengths. Pb is bonded in a 11-coordinate geometry to eleven Li atoms.

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Materials Data on TaTcPb2 by Materials Project

TaTcPb2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ta is bonded in a distorted body-centered cubic geometry to four equivalent Tc and ten Pb atoms. There are a spread of Ta–Tc bond distances ranging from 2.99–3.04 Å. There are a spread of Ta–Pb bond distances ranging from 3.02–3.50 Å. Tc is bonded in a distorted body-centered cubic geometry to four equivalent Ta and four equivalent Pb atoms. There are one shorter (3.01 Å) and three longer (3.02 Å) Tc–Pb bond lengths. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded to six equivalent Ta, four equivalent Tc, and four equivalent Pb atoms to form a mixture of distorted face and corner-sharing PbTa6Tc4Pb4 tetrahedra. All Pb–Pb bond lengths are 3.02 Å. In the second Pb site, Pb is bonded to four equivalent Ta and four equivalent Pb atoms to form distorted PbTa4Pb4 tetrahedra that share corners with twelve equivalent PbTa6Tc4Pb4 tetrahedra, edges with twelve equivalent PbTa4Pb4 tetrahedra, and faces with four equivalent PbTa6Tc4Pb4 tetrahedra.

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Materials Data on YPb2 by Materials Project

YPb2 is Zirconium Disilicide structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Y is bonded in a 10-coordinate geometry to ten Pb atoms. There are a spread of Y–Pb bond distances ranging from 3.29–3.64 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 4-coordinate geometry to six equivalent Y and two equivalent Pb atoms. Both Pb–Pb bond lengths are 3.27 Å. In the second Pb site, Pb is bonded in a 8-coordinate geometry to four equivalent Y and four equivalent Pb atoms. All Pb–Pb bond lengths are 3.25 Å.

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DOE OSTI2020

Materials Data on Sc6Pb5 by Materials Project

Sc6Pb5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. there are three inequivalent Sc sites. In the first Sc site, Sc is bonded in a 6-coordinate geometry to six Pb atoms. There are a spread of Sc–Pb bond distances ranging from 2.96–3.15 Å. In the second Sc site, Sc is bonded to seven Pb atoms to form a mixture of distorted edge, corner, and face-sharing ScPb7 pentagonal bipyramids. There are a spread of Sc–Pb bond distances ranging from 2.91–3.45 Å. In the third Sc site, Sc is bonded to seven Pb atoms to form a mixture of distorted edge, corner, and face-sharing ScPb7 pentagonal bipyramids. There are a spread of Sc–Pb bond distances ranging from 2.89–3.36 Å. There are three inequivalent Pb sites. In the first Pb site, Pb is bonded in a 7-coordinate geometry to seven Sc atoms. In the second Pb site, Pb is bonded in a 9-coordinate geometry to nine Sc atoms. In the third Pb site, Pb is bonded in a 10-coordinate geometry to eight Sc atoms.

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Materials Data on BiPtPb3 by Materials Project

PtPb3Bi crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Pt is bonded in a 2-coordinate geometry to one Pt, six Pb, and two equivalent Bi atoms. The Pt–Pt bond length is 2.87 Å. There are two shorter (3.01 Å) and four longer (3.05 Å) Pt–Pb bond lengths. Both Pt–Bi bond lengths are 2.87 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 10-coordinate geometry to one Pt, six Pb, and three equivalent Bi atoms. There are four shorter (3.51 Å) and two longer (3.60 Å) Pb–Pb bond lengths. There are two shorter (3.48 Å) and one longer (3.49 Å) Pb–Bi bond lengths. In the second Pb site, Pb is bonded in a 4-coordinate geometry to four equivalent Pt and four equivalent Pb atoms. Bi is bonded in a 2-coordinate geometry to two equivalent Pt and six equivalent Pb atoms.

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DOE OSTI2020

Materials Data on Ag7(PbO3)3 by Materials Project

Ag7(PbO3)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Ag+1.14+ sites. In the first Ag+1.14+ site, Ag+1.14+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ag–O bond lengths are 2.14 Å. In the second Ag+1.14+ site, Ag+1.14+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.14 Å) and one longer (2.15 Å) Ag–O bond lengths. In the third Ag+1.14+ site, Ag+1.14+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.14 Å) and one longer (2.15 Å) Ag–O bond lengths. In the fourth Ag+1.14+ site, Ag+1.14+ is bonded in a trigonal planar geometry to three O2- atoms. There are two shorter (2.32 Å) and one longer (2.33 Å) Ag–O bond lengths. In the fifth Ag+1.14+ site, Ag+1.14+ is bonded in a trigonal planar geometry to three O2- atoms. There are one shorter (2.31 Å) and two longer (2.32 Å) Ag–O bond lengths. In the sixth Ag+1.14+ site, Ag+1.14+ is bonded in a trigonal planar geometry to three O2- atoms. There are one shorter (2.27 Å) and two longer (2.35 Å) Ag–O bond lengths. There are two inequivalent Pb+3.33+ sites. In the first Pb+3.33+ site, Pb+3.33+ is bonded to six O2- atoms to form edge-sharing PbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.21–2.29 Å. In the second Pb+3.33+ site, Pb+3.33+ is bonded to six O2- atoms to form edge-sharing PbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.26–2.28 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ag+1.14+ and two Pb+3.33+ atoms to form a mixture of edge and corner-sharing OAg2Pb2 tetrahedra. In the second O2- site, O2- is bonded to two Ag+1.14+ and two Pb+3.33+ atoms to form a mixture of edge and corner-sharing OAg2Pb2 tetrahedra. In the third O2- site, O2- is bonded to two Ag+1.14+ and two equivalent Pb+3.33+ atoms to form a mixture of edge and corner-sharing OAg2Pb2 tetrahedra. In the fourth O2- site, O2- is bonded to two Ag+1.14+ and two equivalent Pb+3.33+ atoms to form a mixture of edge and corner-sharing OAg2Pb2 tetrahedra. In the fifth O2- site, O2- is bonded to two Ag+1.14+ and two equivalent Pb+3.33+ atoms to form corner-sharing OAg2Pb2 tetrahedra. In the sixth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Ag+1.14+ and two equivalent Pb+3.33+ atoms.

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Materials Data on Pb3NO6 by Materials Project

(PbO)3NO3 crystallizes in the orthorhombic Pca2_1 space group. The structure is two-dimensional and consists of four nitric acid molecules and two PbO sheets oriented in the (0, 0, 1) direction. In each PbO sheet, there are three inequivalent Pb sites. In the first Pb site, Pb is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Pb–O bond distances ranging from 2.33–2.42 Å. In the second Pb site, Pb is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Pb–O bond distances ranging from 2.29–2.76 Å. In the third Pb site, Pb is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Pb–O bond distances ranging from 2.28–2.35 Å. There are three inequivalent O sites. In the first O site, O is bonded to four Pb atoms to form a mixture of corner and edge-sharing OPb4 tetrahedra. In the second O site, O is bonded to four Pb atoms to form a mixture of corner and edge-sharing OPb4 tetrahedra. In the third O site, O is bonded in a distorted L-shaped geometry to three Pb atoms.

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Materials Data on MgPb3 by Materials Project

MgPb3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Mg is bonded to twelve Pb atoms to form MgPb12 cuboctahedra that share corners with four equivalent MgPb12 cuboctahedra, edges with eight equivalent MgPb12 cuboctahedra, edges with sixteen equivalent PbMg4Pb8 cuboctahedra, faces with four equivalent MgPb12 cuboctahedra, and faces with eight equivalent PbMg4Pb8 cuboctahedra. There are four shorter (3.41 Å) and eight longer (3.50 Å) Mg–Pb bond lengths. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a square co-planar geometry to four equivalent Mg and eight equivalent Pb atoms. All Pb–Pb bond lengths are 3.50 Å. In the second Pb site, Pb is bonded to four equivalent Mg and eight Pb atoms to form distorted PbMg4Pb8 cuboctahedra that share corners with twelve equivalent PbMg4Pb8 cuboctahedra, edges with eight equivalent MgPb12 cuboctahedra, edges with eight equivalent PbMg4Pb8 cuboctahedra, faces with four equivalent MgPb12 cuboctahedra, and faces with ten equivalent PbMg4Pb8 cuboctahedra. All Pb–Pb bond lengths are 3.41 Å.

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DOE OSTI2020

Materials Data on MgPb3 by Materials Project

MgPb3 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to six equivalent Pb atoms. All Mg–Pb bond lengths are 3.26 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 12-coordinate geometry to three equivalent Mg and three equivalent Pb atoms. All Pb–Pb bond lengths are 3.59 Å. In the second Pb site, Pb is bonded to twelve Pb atoms to form a mixture of face, edge, and corner-sharing PbPb12 cuboctahedra. All Pb–Pb bond lengths are 3.55 Å.

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DOE OSTI2020

Materials Data on Sm5Pb4 by Materials Project

Sm5Pb4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Sm sites. In the first Sm site, Sm is bonded to six Pb atoms to form a mixture of distorted corner, edge, and face-sharing SmPb6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 39–41°. There are a spread of Sm–Pb bond distances ranging from 3.18–3.37 Å. In the second Sm site, Sm is bonded in a 7-coordinate geometry to seven Pb atoms. There are a spread of Sm–Pb bond distances ranging from 3.23–3.98 Å. In the third Sm site, Sm is bonded to six Pb atoms to form a mixture of corner and face-sharing SmPb6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Sm–Pb bond distances ranging from 3.21–3.34 Å. There are three inequivalent Pb sites. In the first Pb site, Pb is bonded in a 9-coordinate geometry to eight Sm atoms. In the second Pb site, Pb is bonded in a 7-coordinate geometry to eight Sm atoms. In the third Pb site, Pb is bonded in a 9-coordinate geometry to eight Sm atoms.

36 MATERIALS SCIENCE↗
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Materials Data on La8(BiPb)3 by Materials Project

La8(PbBi)3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent La sites. In the first La site, La is bonded in a 6-coordinate geometry to three Pb and three Bi atoms. There are a spread of La–Pb bond distances ranging from 3.30–3.55 Å. There are a spread of La–Bi bond distances ranging from 3.31–3.54 Å. In the second La site, La is bonded in a 6-coordinate geometry to three Pb and three Bi atoms. There are a spread of La–Pb bond distances ranging from 3.29–3.55 Å. There are a spread of La–Bi bond distances ranging from 3.30–3.56 Å. In the third La site, La is bonded in a 6-coordinate geometry to three Pb and three Bi atoms. There are a spread of La–Pb bond distances ranging from 3.31–3.55 Å. There are a spread of La–Bi bond distances ranging from 3.30–3.54 Å. In the fourth La site, La is bonded in a 6-coordinate geometry to three Pb and three Bi atoms. There are a spread of La–Pb bond distances ranging from 3.29–3.56 Å. There are a spread of La–Bi bond distances ranging from 3.32–3.56 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded to eight La atoms to form distorted PbLa8 hexagonal bipyramids that share corners with four equivalent PbLa8 hexagonal bipyramids, corners with four equivalent BiLa8 hexagonal bipyramids, edges with four equivalent BiLa8 hexagonal bipyramids, faces with four equivalent PbLa8 hexagonal bipyramids, and faces with four equivalent BiLa8 hexagonal bipyramids. In the second Pb site, Pb is bonded to eight La atoms to form distorted PbLa8 hexagonal bipyramids that share corners with two equivalent PbLa8 hexagonal bipyramids, corners with six BiLa8 hexagonal bipyramids, edges with four equivalent PbLa8 hexagonal bipyramids, faces with two equivalent PbLa8 hexagonal bipyramids, and faces with six BiLa8 hexagonal bipyramids. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded to eight La atoms to form distorted BiLa8 hexagonal bipyramids that share corners with two equivalent BiLa8 hexagonal bipyramids, corners with six PbLa8 hexagonal bipyramids, edges with four equivalent BiLa8 hexagonal bipyramids, faces with two equivalent BiLa8 hexagonal bipyramids, and faces with six PbLa8 hexagonal bipyramids. In the second Bi site, Bi is bonded to eight La atoms to form distorted BiLa8 hexagonal bipyramids that share corners with four equivalent PbLa8 hexagonal bipyramids, corners with four equivalent BiLa8 hexagonal bipyramids, edges with four equivalent PbLa8 hexagonal bipyramids, faces with four equivalent PbLa8 hexagonal bipyramids, and faces with four equivalent BiLa8 hexagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr3Rh4Pb13 by Materials Project

Pr3Rh4Pb13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Pr is bonded in a 12-coordinate geometry to four equivalent Rh and twelve equivalent Pb atoms. All Pr–Rh bond lengths are 3.60 Å. There are four shorter (3.56 Å) and eight longer (3.59 Å) Pr–Pb bond lengths. Rh is bonded in a 9-coordinate geometry to three equivalent Pr and six equivalent Pb atoms. All Rh–Pb bond lengths are 2.79 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 9-coordinate geometry to three equivalent Pr, two equivalent Rh, and four Pb atoms. There are a spread of Pb–Pb bond distances ranging from 3.16–3.50 Å. In the second Pb site, Pb is bonded in a cuboctahedral geometry to twelve equivalent Pb atoms.

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DOE OSTI2020

Materials Data on Ce3Rh4Pb13 by Materials Project

Ce3Rh4Pb13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to four equivalent Rh and twelve equivalent Pb atoms. All Ce–Rh bond lengths are 3.61 Å. There are four shorter (3.58 Å) and eight longer (3.59 Å) Ce–Pb bond lengths. Rh is bonded in a 9-coordinate geometry to three equivalent Ce and six equivalent Pb atoms. All Rh–Pb bond lengths are 2.79 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 9-coordinate geometry to three equivalent Ce, two equivalent Rh, and four Pb atoms. There are a spread of Pb–Pb bond distances ranging from 3.14–3.50 Å. In the second Pb site, Pb is bonded in a cuboctahedral geometry to twelve equivalent Pb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BiPb4 by Materials Project

Pb4Bi crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Pb sites. In the first Pb site, Pb is bonded to three equivalent Pb and three equivalent Bi atoms to form distorted PbBi3Pb3 cuboctahedra that share corners with six equivalent BiBi6Pb6 cuboctahedra, corners with twelve PbBi3Pb3 cuboctahedra, edges with six equivalent BiBi6Pb6 cuboctahedra, and edges with eighteen PbBi3Pb3 cuboctahedra. All Pb–Pb bond lengths are 3.55 Å. All Pb–Bi bond lengths are 3.52 Å. In the second Pb site, Pb is bonded to twelve Pb atoms to form PbPb12 cuboctahedra that share corners with three equivalent BiBi6Pb6 cuboctahedra, corners with fifteen PbBi3Pb3 cuboctahedra, edges with three equivalent BiBi6Pb6 cuboctahedra, edges with twenty-one PbBi3Pb3 cuboctahedra, and faces with twelve equivalent PbPb12 cuboctahedra. There are three shorter (3.53 Å) and six longer (3.59 Å) Pb–Pb bond lengths. Bi is bonded to six equivalent Pb and six equivalent Bi atoms to form distorted BiBi6Pb6 cuboctahedra that share corners with six equivalent BiBi6Pb6 cuboctahedra, corners with eighteen PbBi3Pb3 cuboctahedra, edges with six equivalent BiBi6Pb6 cuboctahedra, edges with eighteen PbBi3Pb3 cuboctahedra, and faces with six equivalent BiBi6Pb6 cuboctahedra. All Bi–Bi bond lengths are 3.59 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbMgPb by Materials Project

YbMgPb crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted trigonal planar geometry to six Yb and three Pb atoms. There are four shorter (3.33 Å) and two longer (3.34 Å) Mg–Yb bond lengths. There are one shorter (3.04 Å) and two longer (3.05 Å) Mg–Pb bond lengths. In the second Mg site, Mg is bonded in a 9-coordinate geometry to three Yb and six Pb atoms. All Mg–Yb bond lengths are 3.25 Å. There are two shorter (3.16 Å) and four longer (3.17 Å) Mg–Pb bond lengths. There are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 11-coordinate geometry to five Mg and six Pb atoms. There are two shorter (3.48 Å) and four longer (3.55 Å) Yb–Pb bond lengths. In the second Yb site, Yb is bonded in a 11-coordinate geometry to five Mg and six Pb atoms. There are two shorter (3.46 Å) and four longer (3.56 Å) Yb–Pb bond lengths. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 10-coordinate geometry to four Mg and six Yb atoms. In the second Pb site, Pb is bonded in a 10-coordinate geometry to four Mg and six Yb atoms.

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