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DOE OSTI2020

Materials Data on Ca2AlPbOF8 by Materials Project

Ca2AlPbOF8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ca sites. In the first Ca site, Ca is bonded in a distorted body-centered cubic geometry to eight F atoms. There are a spread of Ca–F bond distances ranging from 2.30–2.66 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to one O and seven F atoms. The Ca–O bond length is 2.48 Å. There are a spread of Ca–F bond distances ranging from 2.28–2.57 Å. In the third Ca site, Ca is bonded in a distorted body-centered cubic geometry to eight F atoms. There are a spread of Ca–F bond distances ranging from 2.29–2.69 Å. In the fourth Ca site, Ca is bonded in a distorted body-centered cubic geometry to one O and seven F atoms. The Ca–O bond length is 2.50 Å. There are a spread of Ca–F bond distances ranging from 2.33–2.51 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six F atoms to form AlF6 octahedra that share corners with three equivalent PbO2F3 square pyramids. There are a spread of Al–F bond distances ranging from 1.81–1.84 Å. In the second Al site, Al is bonded to one O and five F atoms to form AlOF5 octahedra that share a cornercorner with one PbO2F3 square pyramid. The Al–O bond length is 1.92 Å. There are a spread of Al–F bond distances ranging from 1.82–1.90 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded to two O and three F atoms to form PbO2F3 square pyramids that share corners with four AlF6 octahedra. The corner-sharing octahedra tilt angles range from 36–63°. There are one shorter (1.98 Å) and one longer (2.02 Å) Pb–O bond lengths. There are a spread of Pb–F bond distances ranging from 2.22–2.43 Å. In the second Pb site, Pb is bonded in a 5-coordinate geometry to one O and four F atoms. The Pb–O bond length is 2.60 Å. There are a spread of Pb–F bond distances ranging from 2.31–2.56 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Pb atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Al and two Pb atoms. There are sixteen inequivalent F sites. In the first F site, F is bonded to four Ca atoms to form a mixture of corner and edge-sharing FCa4 tetrahedra. In the second F site, F is bonded to four Ca atoms to form a mixture of corner and edge-sharing FCa4 tetrahedra. In the third F site, F is bonded in a trigonal non-coplanar geometry to two Ca and one Al atom. In the fourth F site, F is bonded in a trigonal non-coplanar geometry to two Ca and one Al atom. In the fifth F site, F is bonded in a 1-coordinate geometry to two Ca and one Al atom. In the sixth F site, F is bonded in a 2-coordinate geometry to two Ca and one Al atom. In the seventh F site, F is bonded to four Ca atoms to form a mixture of corner and edge-sharing FCa4 tetrahedra. In the eighth F site, F is bonded to four Ca atoms to form a mixture of corner and edge-sharing FCa4 tetrahedra. In the ninth F site, F is bonded in a distorted single-bond geometry to one Al and one Pb atom. In the tenth F site, F is bonded in a distorted single-bond geometry to one Al and one Pb atom. In the eleventh F site, F is bonded in a distorted single-bond geometry to one Al and one Pb atom. In the twelfth F site, F is bonded in a distorted single-bond geometry to one Al and one Pb atom. In the thirteenth F site, F is bonded in a 1-coordinate geometry to two Ca and one Al atom. In the fourteenth F site, F is bonded in a 1-coordinate geometry to two Ca and one Al atom. In the fifteenth F site, F is bonded in a trigonal planar geometry to two Ca and one Pb atom. In the sixteenth F site, F is bonded in a 1-coordinate geometry to one Al and two Pb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InPb by Materials Project

PbIn1 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent In sites. In the first In site, In is bonded to six equivalent Pb atoms to form distorted InPb6 cuboctahedra that share corners with six InPb6 cuboctahedra, corners with twelve equivalent PbIn6Pb6 cuboctahedra, edges with twelve InPb6 cuboctahedra, and edges with twelve equivalent PbIn6Pb6 cuboctahedra. All In–Pb bond lengths are 3.49 Å. In the second In site, In is bonded to six Pb atoms to form distorted InPb6 cuboctahedra that share corners with six InPb6 cuboctahedra, corners with fourteen PbIn6Pb6 cuboctahedra, edges with twelve InPb6 cuboctahedra, edges with fourteen PbIn6Pb6 cuboctahedra, and faces with two equivalent PbIn6Pb10 cuboctahedra. All In–Pb bond lengths are 3.49 Å. In the third In site, In is bonded to six Pb atoms to form distorted InPb6 cuboctahedra that share corners with six InPb6 cuboctahedra, corners with fourteen PbIn6Pb6 cuboctahedra, edges with twelve InPb6 cuboctahedra, edges with fourteen PbIn6Pb6 cuboctahedra, and faces with two equivalent PbIn6Pb10 cuboctahedra. All In–Pb bond lengths are 3.49 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded to six In and six equivalent Pb atoms to form distorted PbIn6Pb6 cuboctahedra that share corners with twelve InPb6 cuboctahedra, corners with twelve PbIn6Pb6 cuboctahedra, edges with twelve InPb6 cuboctahedra, edges with twelve PbIn6Pb6 cuboctahedra, and faces with six equivalent PbIn6Pb6 cuboctahedra. All Pb–Pb bond lengths are 3.51 Å. In the second Pb site, Pb is bonded to six In and ten equivalent Pb atoms to form distorted PbIn6Pb10 cuboctahedra that share corners with twelve PbIn6Pb6 cuboctahedra, corners with sixteen InPb6 cuboctahedra, edges with sixteen InPb6 cuboctahedra, edges with sixteen PbIn6Pb6 cuboctahedra, faces with four InPb6 cuboctahedra, and faces with sixteen equivalent PbIn6Pb10 cuboctahedra. There are a spread of Pb–Pb bond distances ranging from 3.51–7.02 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr5Pb4 by Materials Project

Pr5Pb4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded to six Pb atoms to form a mixture of distorted corner, edge, and face-sharing PrPb6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 39–41°. There are a spread of Pr–Pb bond distances ranging from 3.23–3.44 Å. In the second Pr site, Pr is bonded in a 7-coordinate geometry to seven Pb atoms. There are a spread of Pr–Pb bond distances ranging from 3.30–4.04 Å. In the third Pr site, Pr is bonded to six Pb atoms to form a mixture of corner and face-sharing PrPb6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Pr–Pb bond distances ranging from 3.26–3.43 Å. There are three inequivalent Pb sites. In the first Pb site, Pb is bonded in a 9-coordinate geometry to eight Pr and one Pb atom. The Pb–Pb bond length is 3.24 Å. In the second Pb site, Pb is bonded in a 7-coordinate geometry to eight Pr atoms. In the third Pb site, Pb is bonded in a 9-coordinate geometry to eight Pr and one Pb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Pb4Au by Materials Project

Cs3AuPb4 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 12-coordinate geometry to one Au and eight Pb atoms. The Cs–Au bond length is 3.70 Å. There are a spread of Cs–Pb bond distances ranging from 3.97–4.38 Å. In the second Cs site, Cs is bonded in a 12-coordinate geometry to two equivalent Au and eight Pb atoms. Both Cs–Au bond lengths are 3.89 Å. There are a spread of Cs–Pb bond distances ranging from 4.05–4.39 Å. Au is bonded in a 8-coordinate geometry to four Cs and four Pb atoms. All Au–Pb bond lengths are 2.99 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 10-coordinate geometry to six Cs, one Au, and three Pb atoms. There are two shorter (3.12 Å) and one longer (3.30 Å) Pb–Pb bond lengths. In the second Pb site, Pb is bonded in a 10-coordinate geometry to six Cs, one Au, and three Pb atoms. The Pb–Pb bond length is 3.28 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2(TlPb)3 by Materials Project

La2(TlPb)3 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. La is bonded to six Tl and six Pb atoms to form LaTl6Pb6 cuboctahedra that share corners with eight TlLa4Pb4 cuboctahedra, corners with twelve equivalent LaTl6Pb6 cuboctahedra, edges with eight TlLa4Pb4 cuboctahedra, edges with twelve PbLa4Tl6Pb2 cuboctahedra, faces with two equivalent TlLa4Pb8 cuboctahedra, faces with six equivalent LaTl6Pb6 cuboctahedra, and faces with six PbLa4Tl6Pb2 cuboctahedra. There are two shorter (3.46 Å) and four longer (3.51 Å) La–Tl bond lengths. There are two shorter (3.45 Å) and four longer (3.51 Å) La–Pb bond lengths. There are three inequivalent Tl sites. In the first Tl site, Tl is bonded to four equivalent La and four equivalent Pb atoms to form distorted TlLa4Pb4 cuboctahedra that share corners with eight equivalent LaTl6Pb6 cuboctahedra, corners with sixteen PbLa4Tl6Pb2 cuboctahedra, edges with four equivalent LaTl6Pb6 cuboctahedra, edges with four equivalent PbLa4Tl6Pb2 cuboctahedra, edges with twelve TlLa4Pb4 cuboctahedra, faces with two equivalent PbLa4Tl4Pb4 cuboctahedra, and faces with four equivalent TlLa4Pb4 cuboctahedra. All Tl–Pb bond lengths are 3.49 Å. In the second Tl site, Tl is bonded to four equivalent La and eight Pb atoms to form TlLa4Pb8 cuboctahedra that share corners with twelve TlLa4Pb8 cuboctahedra, edges with eight equivalent LaTl6Pb6 cuboctahedra, edges with eight equivalent TlLa4Pb4 cuboctahedra, edges with eight equivalent PbLa4Tl6Pb2 cuboctahedra, faces with four equivalent LaTl6Pb6 cuboctahedra, faces with six TlLa4Pb8 cuboctahedra, and faces with eight PbLa4Tl6Pb2 cuboctahedra. There are four shorter (3.47 Å) and four longer (3.51 Å) Tl–Pb bond lengths. In the third Tl site, Tl is bonded to four equivalent La and four equivalent Pb atoms to form distorted TlLa4Pb4 cuboctahedra that share corners with eight equivalent LaTl6Pb6 cuboctahedra, corners with eight equivalent TlLa4Pb8 cuboctahedra, corners with eight equivalent PbLa4Tl6Pb2 cuboctahedra, edges with four equivalent LaTl6Pb6 cuboctahedra, edges with four equivalent TlLa4Pb4 cuboctahedra, edges with twelve PbLa4Tl6Pb2 cuboctahedra, and faces with six TlLa4Pb4 cuboctahedra. All Tl–Pb bond lengths are 3.49 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded to four equivalent La, six Tl, and two equivalent Pb atoms to form distorted PbLa4Tl6Pb2 cuboctahedra that share corners with eight TlLa4Pb4 cuboctahedra, corners with twelve equivalent PbLa4Tl6Pb2 cuboctahedra, edges with four equivalent PbLa4Tl4Pb4 cuboctahedra, edges with eight equivalent LaTl6Pb6 cuboctahedra, edges with eight TlLa4Pb4 cuboctahedra, faces with two equivalent TlLa4Pb8 cuboctahedra, faces with four equivalent LaTl6Pb6 cuboctahedra, and faces with eight PbLa4Tl6Pb2 cuboctahedra. Both Pb–Pb bond lengths are 3.47 Å. In the second Pb site, Pb is bonded to four equivalent La, four equivalent Tl, and four equivalent Pb atoms to form distorted PbLa4Tl4Pb4 cuboctahedra that share corners with four equivalent PbLa4Tl4Pb4 cuboctahedra, corners with eight equivalent TlLa4Pb4 cuboctahedra, edges with eight equivalent LaTl6Pb6 cuboctahedra, edges with eight equivalent TlLa4Pb4 cuboctahedra, edges with eight equivalent PbLa4Tl6Pb2 cuboctahedra, faces with four equivalent LaTl6Pb6 cuboctahedra, faces with six TlLa4Pb4 cuboctahedra, and faces with eight PbLa4Tl6Pb2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3LiPb4 by Materials Project

Cs3LiPb4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 2-coordinate geometry to eight Pb atoms. There are a spread of Cs–Pb bond distances ranging from 4.06–4.45 Å. In the second Cs site, Cs is bonded in a 1-coordinate geometry to seven Pb atoms. There are a spread of Cs–Pb bond distances ranging from 3.89–4.21 Å. Li is bonded in a distorted hexagonal planar geometry to six Pb atoms. There are two shorter (3.16 Å) and four longer (3.26 Å) Li–Pb bond lengths. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 2-coordinate geometry to five Cs, two equivalent Li, and three Pb atoms. There are two shorter (3.14 Å) and one longer (3.25 Å) Pb–Pb bond lengths. In the second Pb site, Pb is bonded in a 10-coordinate geometry to six Cs, one Li, and three Pb atoms. The Pb–Pb bond length is 3.10 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FePb2Cl3O5 by Materials Project

FePb2O5Cl3 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of one FePb2O5Cl3 sheet oriented in the (0, 0, 1) direction. Fe is bonded to six O atoms to form FeO6 octahedra that share edges with two equivalent FeO6 octahedra and edges with two equivalent PbCl2O4 octahedra. There are a spread of Fe–O bond distances ranging from 1.92–2.01 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded to four O and two Cl atoms to form distorted PbCl2O4 octahedra that share edges with two equivalent FeO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.12–2.37 Å. There are one shorter (2.47 Å) and one longer (2.57 Å) Pb–Cl bond lengths. In the second Pb site, Pb is bonded in a 6-coordinate geometry to four O and two Cl atoms. There are a spread of Pb–O bond distances ranging from 2.12–2.51 Å. There are one shorter (2.51 Å) and one longer (2.87 Å) Pb–Cl bond lengths. There are five inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to one Fe and two Pb atoms. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to one Fe and two Pb atoms. In the third O site, O is bonded in a 3-coordinate geometry to two equivalent Fe and one Pb atom. In the fourth O site, O is bonded in a distorted water-like geometry to two equivalent Fe and one Pb atom. In the fifth O site, O is bonded in a water-like geometry to two Pb atoms. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Pb atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Pb atom. In the third Cl site, Cl is bonded in a distorted L-shaped geometry to two Pb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on As4Pb8Cl6O11 by Materials Project

Pb8OCl6(As2O5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are eight inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to four O2- and three Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.39–2.70 Å. There are a spread of Pb–Cl bond distances ranging from 3.12–3.33 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.40–2.62 Å. There are a spread of Pb–Cl bond distances ranging from 3.18–3.49 Å. In the third Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to two O2- and three Cl1- atoms. Both Pb–O bond lengths are 2.29 Å. There are a spread of Pb–Cl bond distances ranging from 2.77–3.65 Å. In the fourth Pb2+ site, Pb2+ is bonded in a distorted pentagonal pyramidal geometry to two O2- and four Cl1- atoms. There are one shorter (2.48 Å) and one longer (2.52 Å) Pb–O bond lengths. There are a spread of Pb–Cl bond distances ranging from 2.63–3.41 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Pb–O bond distances ranging from 2.40–2.88 Å. The Pb–Cl bond length is 2.77 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Pb–O bond distances ranging from 2.20–2.88 Å. The Pb–Cl bond length is 2.93 Å. In the seventh Pb2+ site, Pb2+ is bonded in a 1-coordinate geometry to three O2- and two Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.13–2.68 Å. There are one shorter (3.15 Å) and one longer (3.18 Å) Pb–Cl bond lengths. In the eighth Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to two O2- and three Cl1- atoms. There are one shorter (2.26 Å) and one longer (2.31 Å) Pb–O bond lengths. There are a spread of Pb–Cl bond distances ranging from 2.75–3.53 Å. There are four inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.81 Å) and two longer (1.82 Å) As–O bond length. In the second As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is two shorter (1.82 Å) and one longer (1.85 Å) As–O bond length. In the third As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.80 Å) and two longer (1.84 Å) As–O bond length. In the fourth As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.80–1.83 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Pb2+ and one As3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Pb2+ and one As3+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two As3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Pb2+ and one As3+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to two Pb2+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Pb2+ and one As3+ atom. In the seventh O2- site, O2- is bonded in a distorted tetrahedral geometry to three Pb2+ and one As3+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Pb2+ and one As3+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pb2+ and two As3+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Pb2+ and one As3+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Pb2+ and one As3+ atom. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Pb2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three Pb2+ atoms. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Pb2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Pb2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Pb2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pb2OF2 by Materials Project

Pb2OF2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There are one shorter (2.14 Å) and one longer (2.94 Å) Pb–O bond lengths. There are a spread of Pb–F bond distances ranging from 2.49–2.73 Å. In the second Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There are one shorter (2.20 Å) and one longer (2.71 Å) Pb–O bond lengths. There are a spread of Pb–F bond distances ranging from 2.58–2.66 Å. In the third Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There are one shorter (2.20 Å) and one longer (2.67 Å) Pb–O bond lengths. There are two shorter (2.58 Å) and two longer (2.69 Å) Pb–F bond lengths. In the fourth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There are one shorter (2.14 Å) and one longer (2.95 Å) Pb–O bond lengths. There are a spread of Pb–F bond distances ranging from 2.49–2.73 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There are one shorter (2.26 Å) and one longer (2.89 Å) Pb–O bond lengths. There are a spread of Pb–F bond distances ranging from 2.54–2.58 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There are one shorter (2.26 Å) and one longer (2.90 Å) Pb–O bond lengths. There are a spread of Pb–F bond distances ranging from 2.54–2.58 Å. In the seventh Pb2+ site, Pb2+ is bonded to one O2- and four F1- atoms to form distorted corner-sharing PbOF4 square pyramids. The Pb–O bond length is 2.19 Å. There are two shorter (2.52 Å) and two longer (2.58 Å) Pb–F bond lengths. In the eighth Pb2+ site, Pb2+ is bonded to one O2- and four F1- atoms to form distorted corner-sharing PbOF4 square pyramids. The Pb–O bond length is 2.19 Å. There are two shorter (2.53 Å) and two longer (2.55 Å) Pb–F bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two Pb2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Pb2+ atoms. In the fourth O2- site, O2- is bonded to four Pb2+ atoms to form distorted OPb4 tetrahedra that share corners with eight FPb4 tetrahedra and edges with four FPb4 tetrahedra. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded to four Pb2+ atoms to form distorted FPb4 tetrahedra that share corners with eight FPb4 tetrahedra, an edgeedge with one OPb4 tetrahedra, and edges with two equivalent FPb4 tetrahedra. In the second F1- site, F1- is bonded to four Pb2+ atoms to form distorted FPb4 tetrahedra that share corners with eight FPb4 tetrahedra, an edgeedge with one OPb4 tetrahedra, and edges with two equivalent FPb4 tetrahedra. In the third F1- site, F1- is bonded to four Pb2+ atoms to form distorted FPb4 tetrahedra that share corners with eight FPb4 tetrahedra, an edgeedge with one OPb4 tetrahedra, and edges with two equivalent FPb4 tetrahedra. In the fourth F1- site, F1- is bonded to four Pb2+ atoms to form FPb4 tetrahedra that share corners with two equivalent OPb4 tetrahedra, corners with eight FPb4 tetrahedra, and edges with two equivalent FPb4 tetrahedra. In the fifth F1- site, F1- is bonded to four Pb2+ atoms to form FPb4 tetrahedra that share corners with two equivalent OPb4 tetrahedra, corners with eight FPb4 tetrahedra, and edges with two equivalent FPb4 tetrahedra. In the sixth F1- site, F1- is bonded to four Pb2+ atoms to form FPb4 tetrahedra that share corners with two equivalent OPb4 tetrahedra, corners with eight FPb4 tetrahedra, and edges with two equivalent FPb4 tetrahedra. In the seventh F1- site, F1- is bonded to four Pb2+ atoms to form FPb4 tetrahedra that share corners with two equivalent OPb4 tetrahedra, corners with eight FPb4 tetrahedra, and edges with two equivalent FPb4 tetrahedra. In the eighth F1- site, F1- is bonded to four Pb2+ atoms to form distorted FPb4 tetrahedra that share corners with eight FPb4 tetrahedra, an edgeedge with one OPb4 tetrahedra, and edges with two equivalent FPb4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re8Pb8O27 by Materials Project

Re8Pb8O27 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are sixteen inequivalent Re+4.75+ sites. In the first Re+4.75+ site, Re+4.75+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six ReO6 octahedra and edges with six equivalent PbO7 hexagonal pyramids. The corner-sharing octahedral tilt angles are 41°. There is three shorter (1.99 Å) and three longer (2.00 Å) Re–O bond length. In the second Re+4.75+ site, Re+4.75+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six ReO6 octahedra and edges with six PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 40–41°. There is two shorter (1.99 Å) and four longer (2.00 Å) Re–O bond length. In the third Re+4.75+ site, Re+4.75+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six ReO6 octahedra and edges with six equivalent PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 41–42°. All Re–O bond lengths are 2.00 Å. In the fourth Re+4.75+ site, Re+4.75+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six ReO6 octahedra and edges with six PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 40–42°. There are a spread of Re–O bond distances ranging from 1.99–2.01 Å. In the fifth Re+4.75+ site, Re+4.75+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six ReO6 octahedra and edges with six PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 41–42°. There is three shorter (1.99 Å) and three longer (2.00 Å) Re–O bond length. In the sixth Re+4.75+ site, Re+4.75+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six ReO6 octahedra and edges with six equivalent PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 40–41°. There is three shorter (1.99 Å) and three longer (2.00 Å) Re–O bond length. In the seventh Re+4.75+ site, Re+4.75+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six ReO6 octahedra and edges with six equivalent PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 41–43°. There are three shorter (2.00 Å) and three longer (2.01 Å) Re–O bond lengths. In the eighth Re+4.75+ site, Re+4.75+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six ReO6 octahedra, edges with two equivalent PbO8 hexagonal bipyramids, and edges with four PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 37–43°. There are a spread of Re–O bond distances ranging from 1.95–2.03 Å. In the ninth Re+4.75+ site, Re+4.75+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six ReO6 octahedra and edges with six PbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–40°. There are a spread of Re–O bond distances ranging from 1.97–1.99 Å. In the tenth Re+4.75+ site, Re+4.75+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six ReO6 octahedra and edges with six equivalent PbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 37–39°. There is three shorter (1.99 Å) and three longer (2.00 Å) Re–O bond length. In the eleventh Re+4.75+ site, Re+4.75+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six ReO6 octahedra and edges with six equivalent PbO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 39°. There is three shorter (1.98 Å) and three longer (1.99 Å) Re–O bond length. In the twelfth Re+4.75+ site, Re+4.75+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six ReO6 octahedra and edges with six PbO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 39°. There is four shorter (1.98 Å) and two longer (1.99 Å) Re–O bond length. In the thirteenth Re+4.75+ site, Re+4.75+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six ReO6 octahedra and edges with six PbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–40°. There is one shorter (1.97 Å) and five longer (1.99 Å) Re–O bond length. In the fourteenth Re+4.75+ site, Re+4.75+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six ReO6 octahedra and edges with six equivalent PbO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 39°. There is three shorter (1.98 Å) and three longer (1.99 Å) Re–O bond length. In the fifteenth Re+4.75+ site, Re+4.75+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six ReO6 octahedra and edges with six equivalent PbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 37–39°. There is three shorter (1.98 Å) and three longer (2.00 Å) Re–O bond length. In the sixteenth Re+4.75+ site, Re+4.75+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six ReO6 octahedra, edges with four PbO8 hexagonal bipyramids, and edges with two equivalent PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 37–43°. There are a spread of Re–O bond distances ranging from 1.95–2.02 Å. There are sixteen inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to seven O2- atoms to form distorted PbO7 hexagonal pyramids that share corners with three PbO7 hexagonal pyramids, an edgeedge with one PbO8 hexagonal bipyramid, edges with two equivalent PbO7 hexagonal pyramids, and edges with six ReO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.23–2.72 Å. In the second Pb2+ site, Pb2+ is bonded to seven O2- atoms to form distorted PbO7 hexagonal pyramids that share corners with three PbO7 hexagonal pyramids, edges with three PbO7 hexagonal pyramids, and edges with six ReO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.33–2.71 Å. In the third Pb2+ site, Pb2+ is bonded to seven O2- atoms to form distorted PbO7 hexagonal pyramids that share corners with three equivalent PbO7 hexagonal pyramids, edges with three equivalent PbO7 hexagonal pyramids, and edges with six equivalent ReO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.31–2.70 Å. In the fourth Pb2+ site, Pb2+ is bonded to seven O2- atoms to form distorted PbO7 hexagonal pyramids that share corners with three PbO7 hexagonal pyramids, edges with three PbO7 hexagonal pyramids, and edges with six ReO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.33–2.71 Å. In the fifth Pb2+ site, Pb2+ is bonded to seven O2- atoms to form distorted PbO7 hexagonal pyramids that share corners with three equivalent PbO7 hexagonal pyramids, edges with three equivalent PbO7 hexagonal pyramids, and edges with six equivalent ReO6 octahedra. There are one shorter (2.33 Å) and six longer (2.70 Å) Pb–O bond lengths. In the sixth Pb2+ site, Pb2+ is bonded to seven O2- atoms to form distorted PbO7 hexagonal pyramids that share corners with three equivalent PbO7 hexagonal pyramids, edges with three equivalent PbO8 hexagonal bipyramids, and edges with six equivalent ReO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.08–2.75 Å. In the seventh Pb2+ site, Pb2+ is bonded to seven O2- atoms to form distorted PbO7 hexagonal pyramids that share corners with three PbO7 hexagonal pyramids, edges with three PbO7 hexagonal pyramids, and edges with six ReO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.32–2.72 Å. In the eighth Pb2+ site, Pb2+ is bonded to eight O2- atoms to form distorted PbO8 hexagonal bipyramids that share edges with five PbO8 hexagonal bipyramids, an edgeedge with one PbO7 hexagonal pyramid, and edges with six ReO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.27–2.79 Å. In the ninth Pb2+ site, Pb2+ is bonded to seven O2- atoms to form distorted PbO7 hexagonal pyramids that share corners with three equivalent PbO7 hexagonal pyramids, edges with three equivalent PbO7 hexagonal pyramids, and edges with six equivalent ReO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.33–2.70 Å. In the tenth Pb2+ site, Pb2+ is bonded to eight O2- atoms to form distorted PbO8 hexagonal bipyramids that share edges with six PbO8 hexagonal bipyramids and edges with six equivalent ReO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.25–2.73 Å. In the eleventh Pb2+ site, Pb2+ is bonded to eight O2- atoms to form distorted PbO8 hexagonal bipyramids that share edges with six PbO8 hexagonal bipyramids and edges with six ReO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.29–2.73 Å. In the twelfth Pb2+ site, Pb2+ is bonded to eight O2- atoms to form distorted PbO8 hexagonal bipyramids that share edges with six PbO8 hexagonal bipyramids and edges with six equivalent ReO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.28–2.72 Å. In the thirteenth Pb2+ site, Pb2+ is bonded to eight O2- atoms to form distorted PbO8 hexagonal bipyramids that share edges with six PbO8 hexagonal bipyramids and edges with six ReO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.29–2.73 Å. In the fourteenth Pb2+ site, Pb2+ is bonded to eight O2- atoms to form distorted PbO8 hexagonal bipyramids that share edges with six PbO8 hexagonal bipyramids and edges with six ReO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.28–2.77 Å. In the fifteenth Pb2+ site, Pb2+ is bonded to eight O2- atoms to form distorted PbO8 hexagonal bipyramids that share edges with six PbO8 hexagonal bipyramids and edges with six equivalent ReO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.29–2.73 Å. In the sixteenth Pb2+ site, Pb2+ is bonded to eight O2- atoms to form distorted PbO8 hexagonal bipyramids that share edges with three equivalent PbO8 hexagonal bipyramids, edges with three equivalent PbO7 hexagonal pyramids, and edges with six equivalent ReO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.18–2.73 Å. There are forty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pb2+ atoms to form distorted corner-sharing OPb4 tetrahedra. In the second O2- site, O2- is bonded to four Pb2+ atoms to form corner-sharing OPb4 tetrahedra. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Re+4.75+ and two equivalent Pb2+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Re+4.75+ and two Pb2+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Re+4.75+ and two Pb2+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Re+4.75+ and two equivalent Pb2+ atoms. In the seventh O2- site, O2- is bonded to four Pb2+ atoms to form corner-sharing OPb4 tetrahedra. In the eighth O2- site, O2- is bonded to four Pb2+ atoms to form corner-sharing OPb4 tetrahedra. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Re+4.75+ and two Pb2+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Re+4.75+ and two Pb2+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Re+4.75+ and two equivalent Pb2+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Re+4.75+ and two equivalent Pb2+ atoms. In the thirteenth O2- site, O2- is bonded to four Pb2+ atoms to form corner-sharing OPb4 tetrahedra. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Re+4.75+ and two equivalent Pb2+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Re+4.75+ and two Pb2+ atoms. In the sixteenth O2- site, O2- is bonded to four Pb2+ atoms to form corner-sharing OPb4 tetrahedra. In the seventeenth O2- site, O2- is bonded

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B5H2Pb2O11 by Materials Project

B5Pb2H2O11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent B sites. In the first 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 1.35–1.39 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.36 Å) and two longer (1.38 Å) B–O bond length. In the third 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 1.47–1.50 Å. In the fourth 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 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 1.45–1.54 Å. There are two 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 2.47–2.63 Å. In the second Pb site, Pb is bonded in a 4-coordinate geometry to eight O atoms. There are a spread of Pb–O bond distances ranging from 2.44–2.91 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two B and one Pb atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to two B and one Pb atom. In the third O site, O is bonded in a single-bond geometry to three Pb and one H atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two B and two Pb atoms. In the fifth O site, O is bonded in a bent 150 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 and one Pb atom. In the eighth O site, O is bonded in a single-bond geometry to one Pb and one H atom. 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 bent 120 degrees geometry to two B atoms. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to two B and one Pb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on P4Pb2O15 by Materials Project

Pb2P4O13O2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two hydrogen peroxide molecules and one Pb2P4O13 sheet oriented in the (0, 1, 0) direction. In the Pb2P4O13 sheet, there are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Pb–O bond distances ranging from 2.26–2.84 Å. In the second Pb site, Pb is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Pb–O bond distances ranging from 1.99–2.27 Å. There are four inequivalent P sites. In the first P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the second P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the third P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the fourth P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Pb and one P atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Pb and one P atom. In the third O site, O is bonded in a linear geometry to two Pb atoms. In the fourth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the seventh O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Pb and one P atom. In the ninth O site, O is bonded in a single-bond geometry to one Pb and one P atom. In the tenth O site, O is bonded in a single-bond geometry to one Pb and one P atom. In the eleventh O site, O is bonded in a 1-coordinate geometry to one Pb and one P atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to one Pb and one P atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to one Pb and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pb2CCl2O3 by Materials Project

Pb2Cl2CO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to five O2- and one Cl1- atom. There are a spread of Pb–O bond distances ranging from 2.42–2.86 Å. The Pb–Cl bond length is 2.93 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 (2.43 Å) and one longer (3.20 Å) Pb–O bond lengths. There are a spread of Pb–Cl bond distances ranging from 2.76–3.62 Å. In the third Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to two O2- and four Cl1- atoms. There are one shorter (2.39 Å) and one longer (2.45 Å) Pb–O bond lengths. There are a spread of Pb–Cl bond distances ranging from 2.78–3.36 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to four O2- and two Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.46–2.72 Å. There are one shorter (2.72 Å) and one longer (3.08 Å) Pb–Cl bond lengths. In the fifth Pb2+ site, Pb2+ is bonded in a distorted square pyramidal geometry to two O2- and three Cl1- atoms. There are one shorter (2.56 Å) and one longer (2.97 Å) Pb–O bond lengths. There are a spread of Pb–Cl bond distances ranging from 2.66–2.87 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to five O2- and two Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.48–2.86 Å. There are one shorter (3.04 Å) and one longer (3.50 Å) Pb–Cl bond lengths. In the seventh Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to two O2- and three Cl1- atoms. There are one shorter (2.41 Å) and one longer (2.50 Å) Pb–O bond lengths. There are a spread of Pb–Cl bond distances ranging from 2.87–3.12 Å. In the eighth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to three O2- and three Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.49–2.63 Å. There are a spread of Pb–Cl bond distances ranging from 2.73–3.32 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.33 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.35 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one C4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one C4+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one C4+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one C4+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one C4+ atom. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Pb2+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Pb2+ atoms. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Pb2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Pb2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Pb2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three Pb2+ atoms. In the seventh Cl1- site, Cl1- is bonded in a distorted water-like geometry to two Pb2+ atoms. In the eighth Cl1- site, Cl1- is bonded in a distorted water-like geometry to two Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2(SnPb)3 by Materials Project

La2(PbSn)3 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. La is bonded to six Pb and six Sn atoms to form LaSn6Pb6 cuboctahedra that share corners with twelve equivalent LaSn6Pb6 cuboctahedra, edges with four equivalent SnLa4Pb8 cuboctahedra, edges with twelve PbLa4Sn6Pb2 cuboctahedra, faces with two equivalent SnLa4Pb8 cuboctahedra, faces with six equivalent LaSn6Pb6 cuboctahedra, and faces with six PbLa4Sn6Pb2 cuboctahedra. There are four shorter (3.49 Å) and two longer (3.50 Å) La–Pb bond lengths. There are a spread of La–Sn bond distances ranging from 3.42–3.48 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded to four equivalent La, two equivalent Pb, and six Sn atoms to form distorted PbLa4Sn6Pb2 cuboctahedra that share corners with twelve equivalent PbLa4Sn6Pb2 cuboctahedra, edges with four equivalent PbLa4Sn4Pb4 cuboctahedra, edges with four equivalent SnLa4Pb8 cuboctahedra, edges with eight equivalent LaSn6Pb6 cuboctahedra, faces with two equivalent SnLa4Pb8 cuboctahedra, faces with four equivalent LaSn6Pb6 cuboctahedra, and faces with eight PbLa4Sn6Pb2 cuboctahedra. Both Pb–Pb bond lengths are 3.46 Å. There are a spread of Pb–Sn bond distances ranging from 3.43–3.48 Å. In the second Pb site, Pb is bonded to four equivalent La, four equivalent Pb, and four equivalent Sn atoms to form distorted PbLa4Sn4Pb4 cuboctahedra that share corners with four equivalent PbLa4Sn4Pb4 cuboctahedra, edges with eight equivalent LaSn6Pb6 cuboctahedra, edges with eight equivalent PbLa4Sn6Pb2 cuboctahedra, faces with four equivalent LaSn6Pb6 cuboctahedra, faces with four equivalent SnLa4Pb8 cuboctahedra, and faces with eight PbLa4Sn6Pb2 cuboctahedra. All Pb–Sn bond lengths are 3.49 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to four equivalent La and four equivalent Pb atoms. In the second Sn site, Sn is bonded to four equivalent La and eight Pb atoms to form SnLa4Pb8 cuboctahedra that share corners with four equivalent SnLa4Pb8 cuboctahedra, edges with eight equivalent LaSn6Pb6 cuboctahedra, edges with eight equivalent PbLa4Sn6Pb2 cuboctahedra, faces with four equivalent LaSn6Pb6 cuboctahedra, faces with four equivalent SnLa4Pb8 cuboctahedra, and faces with eight PbLa4Sn6Pb2 cuboctahedra. In the third Sn site, Sn is bonded in a 8-coordinate geometry to four equivalent La and four equivalent Pb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U2(SnPb)3 by Materials Project

U2(PbSn)3 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. U is bonded to six Pb and six Sn atoms to form USn6Pb6 cuboctahedra that share corners with twelve equivalent USn6Pb6 cuboctahedra, edges with twelve PbU4Sn6Pb2 cuboctahedra, edges with twelve SnU4Sn4Pb4 cuboctahedra, faces with six equivalent USn6Pb6 cuboctahedra, faces with six PbU4Sn6Pb2 cuboctahedra, and faces with six SnU4Sn4Pb4 cuboctahedra. There are four shorter (3.32 Å) and two longer (3.37 Å) U–Pb bond lengths. There are a spread of U–Sn bond distances ranging from 3.30–3.36 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded to four equivalent U, two equivalent Pb, and six Sn atoms to form distorted PbU4Sn6Pb2 cuboctahedra that share corners with twelve equivalent PbU4Sn6Pb2 cuboctahedra, edges with four equivalent PbU4Sn4Pb4 cuboctahedra, edges with eight equivalent USn6Pb6 cuboctahedra, edges with twelve SnU4Sn4Pb4 cuboctahedra, faces with four equivalent USn6Pb6 cuboctahedra, faces with six SnU4Sn4Pb4 cuboctahedra, and faces with eight PbU4Sn6Pb2 cuboctahedra. Both Pb–Pb bond lengths are 3.35 Å. There are a spread of Pb–Sn bond distances ranging from 3.31–3.36 Å. In the second Pb site, Pb is bonded to four equivalent U, four equivalent Pb, and four equivalent Sn atoms to form distorted PbU4Sn4Pb4 cuboctahedra that share corners with four equivalent PbU4Sn4Pb4 cuboctahedra, corners with eight equivalent SnU4Sn4Pb4 cuboctahedra, edges with eight equivalent USn6Pb6 cuboctahedra, edges with eight equivalent PbU4Sn6Pb2 cuboctahedra, edges with eight equivalent SnU4Sn4Pb4 cuboctahedra, faces with four equivalent USn6Pb6 cuboctahedra, faces with six SnU4Sn4Pb4 cuboctahedra, and faces with eight PbU4Sn6Pb2 cuboctahedra. All Pb–Sn bond lengths are 3.32 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded to four equivalent U, four equivalent Pb, and four equivalent Sn atoms to form distorted SnU4Sn4Pb4 cuboctahedra that share corners with four equivalent SnU4Sn4Pb4 cuboctahedra, corners with eight equivalent PbU4Sn4Pb4 cuboctahedra, edges with eight equivalent USn6Pb6 cuboctahedra, edges with eight equivalent PbU4Sn6Pb2 cuboctahedra, edges with eight equivalent SnU4Pb8 cuboctahedra, faces with four equivalent USn6Pb6 cuboctahedra, faces with six PbU4Sn6Pb2 cuboctahedra, and faces with eight SnU4Sn4Pb4 cuboctahedra. All Sn–Sn bond lengths are 3.32 Å. In the second Sn site, Sn is bonded to four equivalent U and eight Pb atoms to form SnU4Pb8 cuboctahedra that share corners with twelve SnU4Pb8 cuboctahedra, edges with eight equivalent USn6Pb6 cuboctahedra, edges with eight equivalent PbU4Sn6Pb2 cuboctahedra, edges with eight equivalent SnU4Sn4Pb4 cuboctahedra, faces with four equivalent USn6Pb6 cuboctahedra, faces with six SnU4Pb8 cuboctahedra, and faces with eight PbU4Sn6Pb2 cuboctahedra. In the third Sn site, Sn is bonded to four equivalent U, four equivalent Pb, and four equivalent Sn atoms to form distorted SnU4Sn4Pb4 cuboctahedra that share corners with twelve SnU4Pb8 cuboctahedra, edges with eight equivalent USn6Pb6 cuboctahedra, edges with sixteen PbU4Sn6Pb2 cuboctahedra, faces with four equivalent USn6Pb6 cuboctahedra, faces with four equivalent PbU4Sn6Pb2 cuboctahedra, and faces with ten SnU4Sn4Pb4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K5Pb24 by Materials Project

K5Pb24 crystallizes in the cubic I-43m space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 3-coordinate geometry to one K and twelve Pb atoms. The K–K bond length is 3.96 Å. There are a spread of K–Pb bond distances ranging from 3.58–3.98 Å. In the second K site, K is bonded in a 12-coordinate geometry to four equivalent K and twelve equivalent Pb atoms. All K–Pb bond lengths are 4.07 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a distorted single-bond geometry to one K and five equivalent Pb atoms. There are a spread of Pb–Pb bond distances ranging from 3.19–3.65 Å. In the second Pb site, Pb is bonded in a 12-coordinate geometry to four K and eight Pb atoms. There are one shorter (3.39 Å) and two longer (3.54 Å) Pb–Pb bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(RhPb2)3 by Materials Project

Ba(RhPb2)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba is bonded in a 8-coordinate geometry to eight Pb atoms. There are four shorter (3.61 Å) and four longer (3.64 Å) Ba–Pb bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 10-coordinate geometry to three equivalent Rh and seven Pb atoms. There are two shorter (3.09 Å) and one longer (3.18 Å) Rh–Rh bond lengths. There are a spread of Rh–Pb bond distances ranging from 2.77–3.05 Å. In the second Rh site, Rh is bonded in a 7-coordinate geometry to seven Pb atoms. There are a spread of Rh–Pb bond distances ranging from 2.69–2.87 Å. There are four inequivalent Pb sites. In the first Pb site, Pb is bonded in a 5-coordinate geometry to two equivalent Ba and three equivalent Rh atoms. In the second Pb site, Pb is bonded in a 4-coordinate geometry to two equivalent Ba and three equivalent Rh atoms. In the third Pb site, Pb is bonded in a 6-coordinate geometry to six equivalent Rh atoms. In the fourth Pb site, Pb is bonded in a 3-coordinate geometry to three Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on P6Pb3Xe11F58 by Materials Project

XeF2Pb3P6(Xe5F28)2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two XeF2 clusters and one Pb3P6(Xe5F28)2 sheet oriented in the (0, 0, 1) direction. In each XeF2 cluster, Xe is bonded in a linear geometry to two equivalent F atoms. Both Xe–F bond lengths are 2.07 Å. F is bonded in a single-bond geometry to one Xe atom. In the Pb3P6(Xe5F28)2 sheet, there are three inequivalent Xe sites. In the first Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.08 Å) and one longer (2.10 Å) Xe–F bond lengths. In the second Xe site, Xe is bonded in a linear geometry to two equivalent F atoms. Both Xe–F bond lengths are 2.08 Å. In the third Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.08 Å) and one longer (2.09 Å) Xe–F bond lengths. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 9-coordinate geometry to nine F atoms. There are a spread of Pb–F bond distances ranging from 2.53–2.79 Å. In the second Pb site, Pb is bonded in a body-centered cubic geometry to eight F atoms. There are four shorter (2.52 Å) and four longer (2.57 Å) Pb–F bond lengths. There are three inequivalent P sites. In the first P site, P is bonded in an octahedral geometry to six F atoms. There are a spread of P–F bond distances ranging from 1.62–1.71 Å. In the second P site, P is bonded in an octahedral geometry to six F atoms. There are a spread of P–F bond distances ranging from 1.63–1.68 Å. In the third P site, P is bonded in an octahedral geometry to six F atoms. There are a spread of P–F bond distances ranging from 1.63–1.68 Å. There are nineteen inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one P atom. In the second F site, F is bonded in a distorted single-bond geometry to one Xe and one Pb atom. In the third F site, F is bonded in a linear geometry to one Xe and one Pb atom. In the fourth F site, F is bonded in a distorted bent 150 degrees geometry to one Xe and one Pb atom. In the fifth F site, F is bonded in a single-bond geometry to one P atom. In the sixth F site, F is bonded in a distorted single-bond geometry to one Pb and one P atom. In the seventh F site, F is bonded in a bent 150 degrees geometry to one Xe and one Pb atom. In the eighth F site, F is bonded in a single-bond geometry to one P atom. In the ninth F site, F is bonded in a bent 150 degrees geometry to one Xe and one Pb atom. In the tenth F site, F is bonded in a single-bond geometry to one P atom. In the eleventh F site, F is bonded in a single-bond geometry to one P atom. In the twelfth F site, F is bonded in a single-bond geometry to one P atom. In the thirteenth F site, F is bonded in a single-bond geometry to one P atom. In the fourteenth F site, F is bonded in a single-bond geometry to one P atom. In the fifteenth F site, F is bonded in a single-bond geometry to one Pb and one P atom. In the sixteenth F site, F is bonded in a single-bond geometry to one P atom. In the seventeenth F site, F is bonded in a single-bond geometry to one P atom. In the eighteenth F site, F is bonded in a single-bond geometry to one P atom. In the nineteenth F site, F is bonded in a single-bond geometry to one Pb and one P atom.

36 MATERIALS SCIENCE↗