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DOE OSTI2020

Materials Data on PbO by Materials Project

PbO is lead oxide-like structured and crystallizes in the orthorhombic Pbcm space group. The structure is two-dimensional and consists of one PbO sheet oriented in the (1, 0, 0) direction. there are five inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.34–2.37 Å. In the second Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.34–2.37 Å. In the third Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.33–2.38 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. There are two shorter (2.34 Å) and two longer (2.37 Å) Pb–O bond lengths. In the fifth Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. There are two shorter (2.33 Å) and two longer (2.38 Å) Pb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the second O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the third O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the fourth O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Pd2Pb by Materials Project

Sm2Pd2Pb crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Sm is bonded in a 10-coordinate geometry to six equivalent Pd and four equivalent Pb atoms. There are two shorter (2.94 Å) and four longer (3.07 Å) Sm–Pd bond lengths. All Sm–Pb bond lengths are 3.49 Å. Pd is bonded in a 6-coordinate geometry to six equivalent Sm, one Pd, and two equivalent Pb atoms. The Pd–Pd bond length is 2.80 Å. Both Pd–Pb bond lengths are 3.15 Å. Pb is bonded to eight equivalent Sm and four equivalent Pd atoms to form a mixture of face and corner-sharing PbSm8Pd4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCaPb2 by Materials Project

NaCaPb2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na is bonded in a body-centered cubic geometry to eight equivalent Pb atoms. All Na–Pb bond lengths are 3.39 Å. Ca is bonded in a body-centered cubic geometry to eight equivalent Pb atoms. All Ca–Pb bond lengths are 3.39 Å. Pb is bonded in a body-centered cubic geometry to four equivalent Na and four equivalent Ca atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on P6Pb5O11 by Materials Project

Pb5P6O11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.43–2.96 Å. In the second Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.42–2.96 Å. In the third Pb2+ site, Pb2+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.52–3.15 Å. In the fourth Pb2+ site, Pb2+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.50–2.74 Å. In the fifth Pb2+ site, Pb2+ is bonded in a pentagonal planar geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.52–2.65 Å. There are six inequivalent P2+ sites. In the first P2+ site, P2+ is bonded in a single-bond geometry to one O2- atom. The P–O bond length is 1.54 Å. In the second P2+ site, P2+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.52 Å) and one longer (1.56 Å) P–O bond length. In the third P2+ site, P2+ is bonded in a single-bond geometry to one O2- atom. The P–O bond length is 1.58 Å. In the fourth P2+ site, P2+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.50–1.54 Å. In the fifth P2+ site, P2+ is bonded in a single-bond geometry to one O2- atom. The P–O bond length is 1.61 Å. In the sixth P2+ site, P2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pb2+ and one P2+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pb2+ and one P2+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Pb2+ and one P2+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P2+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P2+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+ and one P2+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to three Pb2+ and one P2+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one P2+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P2+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P2+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2Pb5F16 by Materials Project

Nd2Pb5F16 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Nd–F bond distances ranging from 2.35–2.73 Å. In the second Nd3+ site, Nd3+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Nd–F bond distances ranging from 2.35–2.76 Å. There are five inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.44–2.71 Å. In the second Pb2+ site, Pb2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.53–2.75 Å. In the third Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.43–3.00 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Pb–F bond distances ranging from 2.38–2.68 Å. In the fifth Pb2+ site, Pb2+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.41–2.83 Å. There are sixteen inequivalent F1- sites. In the first F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of corner and edge-sharing FPb4 tetrahedra. In the second F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of corner and edge-sharing FPb4 tetrahedra. In the third F1- site, F1- is bonded in a 4-coordinate geometry to four Pb2+ atoms. In the fourth F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of corner and edge-sharing FPb4 tetrahedra. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to four Pb2+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Pb2+ atoms. In the seventh F1- site, F1- is bonded to one Nd3+ and three equivalent Pb2+ atoms to form distorted FNdPb3 tetrahedra that share corners with nine FNdPb3 tetrahedra and edges with three equivalent FPb4 tetrahedra. In the eighth F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of corner and edge-sharing FPb4 tetrahedra. In the ninth F1- site, F1- is bonded in a 3-coordinate geometry to three Nd3+ atoms. In the tenth F1- site, F1- is bonded in a trigonal planar geometry to three equivalent Nd3+ atoms. In the eleventh F1- site, F1- is bonded in a 4-coordinate geometry to three equivalent Nd3+ and one Pb2+ atom. In the twelfth F1- site, F1- is bonded in a 4-coordinate geometry to three equivalent Nd3+ and one Pb2+ atom. In the thirteenth F1- site, F1- is bonded in a 3-coordinate geometry to three Nd3+ atoms. In the fourteenth F1- site, F1- is bonded in a trigonal planar geometry to three equivalent Nd3+ atoms. In the fifteenth F1- site, F1- is bonded to four Pb2+ atoms to form FPb4 tetrahedra that share corners with thirteen FPb4 tetrahedra and edges with six FNdPb3 tetrahedra. In the sixteenth F1- site, F1- is bonded to one Nd3+ and three equivalent Pb2+ atoms to form a mixture of distorted corner and edge-sharing FNdPb3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlPbCl3 by Materials Project

TlPbCl3 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 2.95–3.40 Å. In the second Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.00–3.56 Å. In the third Tl1+ site, Tl1+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.34–3.52 Å. There are five inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Pb–Cl bond distances ranging from 2.91–3.09 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Pb–Cl bond distances ranging from 3.06–3.13 Å. In the third Pb2+ site, Pb2+ is bonded to seven Cl1- atoms to form distorted edge-sharing PbCl7 pentagonal bipyramids. There are a spread of Pb–Cl bond distances ranging from 2.73–3.22 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to eight Cl1- atoms. There are a spread of Pb–Cl bond distances ranging from 2.76–3.39 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Pb–Cl bond distances ranging from 2.83–3.11 Å. There are nine inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to three Tl1+ and three Pb2+ atoms to form distorted ClTl3Pb3 octahedra that share corners with two equivalent ClTl3Pb3 octahedra, a cornercorner with one ClTl2Pb2 tetrahedra, an edgeedge with one ClTl3Pb3 octahedra, an edgeedge with one ClTl2Pb2 tetrahedra, and a faceface with one ClTl3Pb3 octahedra. The corner-sharing octahedra tilt angles range from 35–42°. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Tl1+ and two Pb2+ atoms. In the third Cl1- site, Cl1- is bonded in a T-shaped geometry to two equivalent Tl1+ and one Pb2+ atom. In the fourth Cl1- site, Cl1- is bonded in a T-shaped geometry to two equivalent Tl1+ and one Pb2+ atom. In the fifth Cl1- site, Cl1- is bonded to two equivalent Tl1+ and two Pb2+ atoms to form distorted ClTl2Pb2 tetrahedra that share corners with two equivalent ClTl3Pb3 octahedra, edges with two equivalent ClTl3Pb3 octahedra, and an edgeedge with one ClTl2Pb2 tetrahedra. The corner-sharing octahedral tilt angles are 48°. In the sixth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one Tl1+ and three Pb2+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 6-coordinate geometry to three Tl1+ and three Pb2+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to three Tl1+ and three Pb2+ atoms. In the ninth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca5CuPb3 by Materials Project

Ca5CuPb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to two equivalent Cu and five equivalent Pb atoms to form a mixture of distorted corner, edge, and face-sharing CaCu2Pb5 pentagonal bipyramids. Both Ca–Cu bond lengths are 2.98 Å. There are a spread of Ca–Pb bond distances ranging from 3.29–3.68 Å. In the second Ca site, Ca is bonded in a 6-coordinate geometry to six equivalent Pb atoms. All Ca–Pb bond lengths are 3.38 Å. Cu is bonded to six equivalent Ca atoms to form face-sharing CuCa6 octahedra. Pb is bonded in a 9-coordinate geometry to nine Ca atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca5MnPb3 by Materials Project

Ca5MnPb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 7-coordinate geometry to two equivalent Mn and five equivalent Pb atoms. Both Ca–Mn bond lengths are 3.28 Å. There are a spread of Ca–Pb bond distances ranging from 3.17–3.53 Å. In the second Ca site, Ca is bonded to six equivalent Pb atoms to form a mixture of distorted corner, edge, and face-sharing CaPb6 octahedra. The corner-sharing octahedral tilt angles are 44°. All Ca–Pb bond lengths are 3.50 Å. Mn is bonded to six equivalent Ca atoms to form distorted face-sharing MnCa6 octahedra. Pb is bonded in a 9-coordinate geometry to nine Ca atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr5Pb3 by Materials Project

Zr5Pb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 5-coordinate geometry to five equivalent Pb atoms. There are a spread of Zr–Pb bond distances ranging from 3.07–3.36 Å. In the second Zr site, Zr is bonded in a 6-coordinate geometry to six equivalent Pb atoms. All Zr–Pb bond lengths are 3.18 Å. Pb is bonded in a 9-coordinate geometry to nine Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta6Pb4O19 by Materials Project

Pb4Ta6O19 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra, edges with two equivalent PbO8 hexagonal bipyramids, and edges with two equivalent PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 34–42°. There are a spread of Ta–O bond distances ranging from 1.89–2.13 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra, edges with two PbO8 hexagonal bipyramids, and edges with two equivalent PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 36–42°. There are a spread of Ta–O bond distances ranging from 1.98–2.02 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 40–43°. There are a spread of Ta–O bond distances ranging from 1.99–2.02 Å. In the fourth Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 34–42°. There are a spread of Ta–O bond distances ranging from 1.94–2.03 Å. In the fifth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and edges with six PbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–42°. There are two shorter (2.00 Å) and four longer (2.01 Å) Ta–O bond lengths. In the sixth Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 36–40°. There are two shorter (1.99 Å) and four longer (2.02 Å) Ta–O bond lengths. There are five inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.60–2.75 Å. In the second Pb2+ site, Pb2+ is bonded in a hexagonal planar geometry to six O2- atoms. There are four shorter (2.68 Å) and two longer (2.70 Å) Pb–O bond lengths. In the third Pb2+ site, Pb2+ is bonded to seven O2- atoms to form distorted PbO7 hexagonal pyramids that share edges with three PbO8 hexagonal bipyramids and edges with six TaO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.14–2.83 Å. In the fourth Pb2+ site, Pb2+ is bonded to eight O2- atoms to form distorted PbO8 hexagonal bipyramids that share edges with four equivalent PbO8 hexagonal bipyramids, edges with two equivalent PbO7 hexagonal pyramids, and edges with six TaO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.43–2.80 Å. In the fifth Pb2+ site, Pb2+ is bonded to eight O2- atoms to form PbO8 hexagonal bipyramids that share edges with four PbO8 hexagonal bipyramids, edges with two equivalent PbO7 hexagonal pyramids, and edges with six TaO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.44–2.74 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta5+ and one Pb2+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta5+ and one Pb2+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ta5+ and two Pb2+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta5+ and one Pb2+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta5+ and one Pb2+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ta5+ and two Pb2+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Ta5+ and two Pb2+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ta5+ and two equivalent Pb2+ atoms. In the eleventh O2- site, O2- is bonded to four Pb2+ atoms to form distorted corner-sharing OPb4 tetrahedra. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Ta5+ and two Pb2+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ta5+ and two Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca5FePb3 by Materials Project

Ca5FePb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to two equivalent Fe and five equivalent Pb atoms to form a mixture of distorted face, edge, and corner-sharing CaFe2Pb5 pentagonal bipyramids. Both Ca–Fe bond lengths are 3.10 Å. There are a spread of Ca–Pb bond distances ranging from 3.28–3.52 Å. In the second Ca site, Ca is bonded in a 6-coordinate geometry to six equivalent Pb atoms. All Ca–Pb bond lengths are 3.43 Å. Fe is bonded to six equivalent Ca atoms to form face-sharing FeCa6 octahedra. Pb is bonded in a 9-coordinate geometry to nine Ca atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr5ZnPb3 by Materials Project

Zr5ZnPb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to six equivalent Pb atoms. All Zr–Pb bond lengths are 3.13 Å. In the second Zr site, Zr is bonded to two equivalent Zn and five equivalent Pb atoms to form a mixture of distorted face, edge, and corner-sharing ZrZn2Pb5 pentagonal bipyramids. Both Zr–Zn bond lengths are 2.79 Å. There are a spread of Zr–Pb bond distances ranging from 3.01–3.15 Å. Zn is bonded to six equivalent Zr atoms to form distorted face-sharing ZnZr6 octahedra. Pb is bonded in a 9-coordinate geometry to nine Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H2Pb4C(Cl3O2)2 by Materials Project

Pb4CH2(O2Cl3)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to two equivalent O2- and seven Cl1- atoms. There are one shorter (2.74 Å) and one longer (2.77 Å) Pb–O bond lengths. There are a spread of Pb–Cl bond distances ranging from 2.99–3.42 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Pb–Cl bond distances ranging from 2.88–3.24 Å. In the third Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- and five Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.52–2.64 Å. There are a spread of Pb–Cl bond distances ranging from 3.05–3.24 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one C4+ atom. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent Pb2+ and two equivalent H1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one C4+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Pb2+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to four Pb2+ atoms. In the third Cl1- site, Cl1- is bonded to four Pb2+ atoms to form distorted corner-sharing ClPb4 tetrahedra. 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 Ti5Pb5O14 by Materials Project

Ti5Pb5O14 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Ti+3.60+ sites. In the first Ti+3.60+ site, Ti+3.60+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with two TiO4 tetrahedra and corners with two TiO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.77–2.03 Å. In the second Ti+3.60+ site, Ti+3.60+ is bonded to four O2- atoms to form distorted corner-sharing TiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.78–1.97 Å. In the third Ti+3.60+ site, Ti+3.60+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with two TiO4 tetrahedra and corners with two TiO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.76–2.02 Å. In the fourth Ti+3.60+ site, Ti+3.60+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with two TiO4 tetrahedra and corners with two TiO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.75–2.04 Å. In the fifth Ti+3.60+ site, Ti+3.60+ is bonded to four O2- atoms to form distorted corner-sharing TiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.77–1.96 Å. There are five inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.51–2.86 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.54–2.88 Å. In the third Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.47–3.09 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.47–3.04 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.54–2.84 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Ti+3.60+ and four Pb2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Ti+3.60+ and two Pb2+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ti+3.60+ and two Pb2+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ti+3.60+ and two Pb2+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Ti+3.60+ and four Pb2+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Ti+3.60+ and four Pb2+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Ti+3.60+ and two Pb2+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Ti+3.60+ and four Pb2+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Ti+3.60+ and two Pb2+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ti+3.60+ and two Pb2+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Ti+3.60+ and two Pb2+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ti+3.60+ and two Pb2+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ti+3.60+ and four Pb2+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ti+3.60+ and two Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3PbO3 by Materials Project

Rb3PbO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Rb sites. In the first Rb site, Rb is bonded to four O atoms to form distorted RbO4 trigonal pyramids that share corners with five equivalent PbO4 tetrahedra and an edgeedge with one RbO4 trigonal pyramid. There are a spread of Rb–O bond distances ranging from 2.80–3.08 Å. In the second Rb site, Rb is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Rb–O bond distances ranging from 2.90–3.43 Å. In the third Rb site, Rb is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Rb–O bond distances ranging from 2.73–3.30 Å. Pb is bonded to four O atoms to form PbO4 tetrahedra that share corners with five equivalent RbO4 trigonal pyramids and an edgeedge with one PbO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.19–2.30 Å. There are three inequivalent O sites. In the first O site, O is bonded in a 7-coordinate geometry to six Rb and one Pb atom. In the second O site, O is bonded in a 6-coordinate geometry to four Rb and two equivalent Pb atoms. In the third O site, O is bonded in a 5-coordinate geometry to four Rb and one Pb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb2PbO6 by Materials Project

PbNb2O6 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. there are six inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 7–36°. There are a spread of Nb–O bond distances ranging from 1.83–2.37 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 8–46°. There are a spread of Nb–O bond distances ranging from 1.84–2.39 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 7–47°. There are a spread of Nb–O bond distances ranging from 1.83–2.31 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 8–37°. There are a spread of Nb–O bond distances ranging from 1.83–2.24 Å. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 16–46°. There are a spread of Nb–O bond distances ranging from 1.87–2.21 Å. In the sixth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 7–37°. There are a spread of Nb–O bond distances ranging from 1.92–2.14 Å. There are five inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Pb–O bond distances ranging from 2.46–3.24 Å. In the second Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.51–3.01 Å. In the third Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.56–2.96 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.38–2.64 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.36–2.54 Å. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one Pb2+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and two Pb2+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Nb5+ and one Pb2+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Nb5+ and two Pb2+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and three Pb2+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Nb5+ and one Pb2+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Nb5+ and one Pb2+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and one Pb2+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Nb5+ and one Pb2+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and two Pb2+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and two Pb2+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one Pb2+ atom. In the fourteenth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Pb2+ atoms. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Nb5+ and two equivalent Pb2+ atoms. In the eighteenth O2- site, O2- is bonded to two equivalent Nb5+ and two equivalent Pb2+ atoms to form distorted corner-sharing ONb2Pb2 tetrahedra. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Nb5+ and one Pb2+ atom. In the twenty-first O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiRh2Pb by Materials Project

LiRh2Pb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a distorted body-centered cubic geometry to eight equivalent Rh and six equivalent Pb atoms. All Li–Rh bond lengths are 2.75 Å. All Li–Pb bond lengths are 3.17 Å. Rh is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Pb atoms. All Rh–Pb bond lengths are 2.75 Å. Pb is bonded in a 8-coordinate geometry to six equivalent Li and eight equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaMgPb by Materials Project

CaMgPb crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca is bonded in a 5-coordinate geometry to five equivalent Pb atoms. There are a spread of Ca–Pb bond distances ranging from 3.32–3.44 Å. Mg is bonded to four equivalent Pb atoms to form a mixture of distorted edge and corner-sharing MgPb4 tetrahedra. There are a spread of Mg–Pb bond distances ranging from 2.96–3.07 Å. Pb is bonded in a 9-coordinate geometry to five equivalent Ca and four equivalent Mg atoms.

36 MATERIALS SCIENCE↗