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DOE OSTI2020

Materials Data on La4Ni3Pb4 by Materials Project

La4Ni3Pb4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent La sites. In the first La site, La is bonded in a 1-coordinate geometry to four Ni and five Pb atoms. There are a spread of La–Ni bond distances ranging from 2.78–3.79 Å. There are a spread of La–Pb bond distances ranging from 3.36–3.87 Å. In the second La site, La is bonded in a 1-coordinate geometry to four Ni and five Pb atoms. There are a spread of La–Ni bond distances ranging from 2.77–3.78 Å. There are a spread of La–Pb bond distances ranging from 3.36–3.87 Å. In the third La site, La is bonded in a 7-coordinate geometry to three Ni and seven Pb atoms. There are one shorter (3.02 Å) and two longer (3.03 Å) La–Ni bond lengths. There are a spread of La–Pb bond distances ranging from 3.29–4.07 Å. In the fourth La site, La is bonded in a 1-coordinate geometry to four Ni and five Pb atoms. There are a spread of La–Ni bond distances ranging from 2.78–3.79 Å. There are a spread of La–Pb bond distances ranging from 3.36–3.86 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to five La, two Ni, and two Pb atoms. Both Ni–Ni bond lengths are 2.49 Å. There are one shorter (2.69 Å) and one longer (2.86 Å) Ni–Pb bond lengths. In the second Ni site, Ni is bonded in a 9-coordinate geometry to five La, two Ni, and two Pb atoms. The Ni–Ni bond length is 2.49 Å. There are one shorter (2.70 Å) and one longer (2.85 Å) Ni–Pb bond lengths. In the third Ni site, Ni is bonded in a 9-coordinate geometry to five La, two Ni, and two Pb atoms. There are one shorter (2.69 Å) and one longer (2.87 Å) Ni–Pb bond lengths. There are four inequivalent Pb sites. In the first Pb site, Pb is bonded in a 2-coordinate geometry to six La, two Ni, and one Pb atom. The Pb–Pb bond length is 3.04 Å. In the second Pb site, Pb is bonded in a 10-coordinate geometry to four La and three Pb atoms. There are one shorter (3.03 Å) and one longer (3.04 Å) Pb–Pb bond lengths. In the third Pb site, Pb is bonded in a 2-coordinate geometry to six La, two Ni, and one Pb atom. In the fourth Pb site, Pb is bonded in a 2-coordinate geometry to six La, two Ni, and one Pb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba5BiPb4O15 by Materials Project

Ba5Pb4BiO15 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Ba sites. In the first Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.46 Å. In the second Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.43 Å. In the third Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.46 Å. In the fourth Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.43 Å. In the fifth Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.46 Å. There are five inequivalent Pb sites. In the first Pb site, Pb is bonded to six O atoms to form corner-sharing PbO6 octahedra. The corner-sharing octahedra tilt angles range from 14–20°. There are a spread of Pb–O bond distances ranging from 2.20–2.22 Å. In the second Pb site, Pb is bonded to six O atoms to form PbO6 octahedra that share corners with three equivalent PbO6 octahedra and corners with three equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–20°. There are three shorter (2.19 Å) and three longer (2.25 Å) Pb–O bond lengths. In the third Pb site, Pb is bonded to six O atoms to form PbO6 octahedra that share corners with six equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–18°. All Pb–O bond lengths are 2.22 Å. In the fourth Pb site, Pb is bonded to six O atoms to form corner-sharing PbO6 octahedra. The corner-sharing octahedra tilt angles range from 13–20°. There are three shorter (2.20 Å) and three longer (2.22 Å) Pb–O bond lengths. In the fifth Pb site, Pb is bonded to six O atoms to form corner-sharing PbO6 octahedra. The corner-sharing octahedra tilt angles range from 15–20°. All Pb–O bond lengths are 2.21 Å. Bi is bonded to six O atoms to form BiO6 octahedra that share corners with six PbO6 octahedra. The corner-sharing octahedra tilt angles range from 12–18°. There are a spread of Bi–O bond distances ranging from 2.17–2.20 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a 6-coordinate geometry to four Ba and two Pb atoms. In the second O site, O is bonded in a 6-coordinate geometry to four Ba and two Pb atoms. In the third O site, O is bonded in a 6-coordinate geometry to four Ba, one Pb, and one Bi atom. In the fourth O site, O is bonded in a 6-coordinate geometry to four Ba, one Pb, and one Bi atom. In the fifth O site, O is bonded in a 6-coordinate geometry to four Ba and two Pb atoms. In the sixth O site, O is bonded in a 6-coordinate geometry to four Ba and two Pb atoms. In the seventh O site, O is bonded in a 6-coordinate geometry to four Ba and two Pb atoms. In the eighth O site, O is bonded in a 6-coordinate geometry to four Ba, one Pb, and one Bi atom. In the ninth O site, O is bonded in a 6-coordinate geometry to four Ba, one Pb, and one Bi atom. In the tenth O site, O is bonded in a 6-coordinate geometry to four Ba and two Pb atoms. In the eleventh O site, O is bonded in a 5-coordinate geometry to four Ba and two Pb atoms. In the twelfth O site, O is bonded in a 5-coordinate geometry to four Ba and two Pb atoms. In the thirteenth O site, O is bonded in a 3-coordinate geometry to four Ba, one Pb, and one Bi atom. In the fourteenth O site, O is bonded in a 5-coordinate geometry to four Ba, one Pb, and one Bi atom. In the fifteenth O site, O is bonded in a 5-coordinate geometry to four Ba and two Pb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr6CuSi2(Pb5O17)2 by Materials Project

Cr6CuSi2(Pb5O17)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.65–1.71 Å. In the second Cr6+ site, Cr6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.62–1.72 Å. In the third Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share a cornercorner with one CuO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Cr–O bond distances ranging from 1.63–1.71 Å. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent CrO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.80–2.38 Å. There are five inequivalent Pb+2.20+ sites. In the first Pb+2.20+ site, Pb+2.20+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.37–2.86 Å. In the second Pb+2.20+ site, Pb+2.20+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.44–2.84 Å. In the third Pb+2.20+ site, Pb+2.20+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.40–2.65 Å. In the fourth Pb+2.20+ site, Pb+2.20+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.47–2.95 Å. In the fifth Pb+2.20+ site, Pb+2.20+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.36–2.97 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CuO6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Si–O bond distances ranging from 1.64–1.69 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and one Pb+2.20+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Cr6+ and two Pb+2.20+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and three Pb+2.20+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cr6+ and one Pb+2.20+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and three Pb+2.20+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and two Pb+2.20+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and two Pb+2.20+ atoms. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one Cr6+ and two Pb+2.20+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+, one Cu2+, and two Pb+2.20+ atoms. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and two Pb+2.20+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+2.20+ and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+, two Pb+2.20+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.20+ and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+2.20+ and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cu2+ and two Pb+2.20+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba8Tl2Bi2Pb4O17 by Materials Project

Ba8Tl2Pb4Bi2O17 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.04 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.32 Å. In the third Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.36 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.18 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.08 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.26 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.17 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.63–3.20 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. All Tl–O bond lengths are 2.46 Å. In the second Tl1+ site, Tl1+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Tl–O bond distances ranging from 2.24–2.29 Å. There are four inequivalent Pb+2.50+ sites. In the first Pb+2.50+ site, Pb+2.50+ 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 2.30–2.49 Å. In the second Pb+2.50+ site, Pb+2.50+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.28–2.40 Å. In the third Pb+2.50+ site, Pb+2.50+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.20–2.50 Å. In the fourth Pb+2.50+ site, Pb+2.50+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.31–2.55 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a square pyramidal geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.35 Å. In the second Bi3+ site, Bi3+ is bonded in a square pyramidal geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.50 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Pb+2.50+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Pb+2.50+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Pb+2.50+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+, one Tl1+, and one Pb+2.50+ atom. In the fifth O2- site, O2- is bonded to four Ba2+, one Pb+2.50+, and one Bi3+ atom to form distorted OBa4BiPb octahedra that share an edgeedge with one OBa4TlPb octahedra, an edgeedge with one OBa3TlPb square pyramid, and edges with two equivalent OBa2BiPb trigonal pyramids. In the sixth O2- site, O2- is bonded to four Ba2+, one Tl1+, and one Pb+2.50+ atom to form distorted OBa4TlPb octahedra that share corners with two equivalent OBa2BiPb trigonal pyramids and an edgeedge with one OBa4BiPb octahedra. In the seventh O2- site, O2- is bonded to two Ba2+, one Pb+2.50+, and one Bi3+ atom to form distorted OBa2BiPb trigonal pyramids that share corners with two equivalent OBa4TlPb octahedra and edges with two equivalent OBa4BiPb octahedra. The corner-sharing octahedral tilt angles are 71°. In the eighth O2- site, O2- is bonded to two Ba2+, one Pb+2.50+, and one Bi3+ atom to form distorted corner-sharing OBa2BiPb trigonal pyramids. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Tl1+, and one Pb+2.50+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Pb+2.50+, and one Bi3+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+, one Tl1+, and one Pb+2.50+ atom. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Pb+2.50+, and one Bi3+ atom. In the thirteenth O2- site, O2- is bonded to three Ba2+, one Tl1+, and one Pb+2.50+ atom to form distorted OBa3TlPb square pyramids that share a cornercorner with one OBa2BiPb trigonal pyramid and an edgeedge with one OBa4BiPb octahedra. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+, one Pb+2.50+, and one Bi3+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Tl1+, and one Bi3+ atom. In the sixteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Tl1+, and one Pb+2.50+ atom. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Tl1+, and one Pb+2.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pb13(N2O13)2 by Materials Project

Pb13O14(NO3)4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four nitric acid molecules and one Pb13O14 cluster. In the Pb13O14 cluster, there are seven inequivalent Pb+2.46+ sites. In the first Pb+2.46+ site, Pb+2.46+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.25–2.40 Å. In the second Pb+2.46+ site, Pb+2.46+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.25–2.40 Å. In the third Pb+2.46+ site, Pb+2.46+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.25–2.40 Å. In the fourth Pb+2.46+ site, Pb+2.46+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.38–2.47 Å. In the fifth Pb+2.46+ site, Pb+2.46+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.19–2.30 Å. In the sixth Pb+2.46+ site, Pb+2.46+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.19–2.30 Å. In the seventh Pb+2.46+ site, Pb+2.46+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.18–2.30 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Pb+2.46+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Pb+2.46+ atoms. In the third O2- site, O2- is bonded to four Pb+2.46+ atoms to form a mixture of corner and edge-sharing OPb4 tetrahedra. In the fourth O2- site, O2- is bonded to four Pb+2.46+ atoms to form a mixture of corner and edge-sharing OPb4 tetrahedra. In the fifth O2- site, O2- is bonded to four Pb+2.46+ atoms to form a mixture of corner and edge-sharing OPb4 tetrahedra. In the sixth O2- site, O2- is bonded to four Pb+2.46+ atoms to form a mixture of corner and edge-sharing OPb4 tetrahedra. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Pb+2.46+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on P3Pb5O13 by Materials Project

Pb5P3O13 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are five inequivalent Pb+2.40+ sites. In the first Pb+2.40+ site, Pb+2.40+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.24–3.09 Å. In the second Pb+2.40+ site, Pb+2.40+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.46–3.04 Å. In the third Pb+2.40+ site, Pb+2.40+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.40–2.98 Å. In the fourth Pb+2.40+ site, Pb+2.40+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.59–2.98 Å. In the fifth Pb+2.40+ site, Pb+2.40+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.61–2.98 Å. There are three inequivalent P+4.67+ sites. In the first P+4.67+ site, P+4.67+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the second P+4.67+ site, P+4.67+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the third P+4.67+ site, P+4.67+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.40+ and one P+4.67+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.40+ and one P+4.67+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.40+ and one P+4.67+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.40+ and one P+4.67+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.40+ and one P+4.67+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.40+ and one P+4.67+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.40+ and one P+4.67+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.40+ and one P+4.67+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.40+ and one P+4.67+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.40+ and one P+4.67+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.40+ and one P+4.67+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.40+ and one P+4.67+ atom. In the thirteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Pb+2.40+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta5Pb11O26 by Materials Project

Ta5Pb11O26 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ta+4.80+ sites. In the first Ta+4.80+ site, Ta+4.80+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent PbO6 octahedra, corners with four equivalent TaO6 octahedra, and edges with two equivalent PbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 35–48°. There are two shorter (2.00 Å) and four longer (2.02 Å) Ta–O bond lengths. In the second Ta+4.80+ site, Ta+4.80+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent PbO6 octahedra, corners with four TaO6 octahedra, and edges with two equivalent PbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 35–50°. There are two shorter (2.00 Å) and four longer (2.01 Å) Ta–O bond lengths. In the third Ta+4.80+ site, Ta+4.80+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four PbO6 octahedra. The corner-sharing octahedra tilt angles range from 30–48°. There are a spread of Ta–O bond distances ranging from 1.99–2.01 Å. There are six inequivalent Pb+2.55+ sites. In the first Pb+2.55+ site, Pb+2.55+ is bonded to eight O2- atoms to form PbO8 hexagonal bipyramids that share edges with six TaO6 octahedra. There are two shorter (2.52 Å) and six longer (2.79 Å) Pb–O bond lengths. In the second Pb+2.55+ site, Pb+2.55+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.33–3.03 Å. In the third Pb+2.55+ site, Pb+2.55+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.30–3.06 Å. In the fourth Pb+2.55+ site, Pb+2.55+ is bonded in a hexagonal planar geometry to six O2- atoms. There are four shorter (2.62 Å) and two longer (2.93 Å) Pb–O bond lengths. In the fifth Pb+2.55+ site, Pb+2.55+ is bonded to six O2- atoms to form PbO6 octahedra that share corners with two equivalent PbO6 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are two shorter (2.18 Å) and four longer (2.19 Å) Pb–O bond lengths. In the sixth Pb+2.55+ site, Pb+2.55+ is bonded to six O2- atoms to form PbO6 octahedra that share a cornercorner with one PbO6 octahedra and corners with five TaO6 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of Pb–O bond distances ranging from 2.17–2.22 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ta+4.80+ and two Pb+2.55+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ta+4.80+ and three Pb+2.55+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ta+4.80+ and three Pb+2.55+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta+4.80+ and two Pb+2.55+ atoms. In the fifth O2- site, O2- is bonded to four Pb+2.55+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta+4.80+ and two Pb+2.55+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ta+4.80+ and three Pb+2.55+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Ta+4.80+ and three Pb+2.55+ atoms. In the ninth O2- site, O2- is bonded to four Pb+2.55+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pb12Br7ClO8 by Materials Project

Pb12O8Br7Cl crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are twelve inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to two equivalent O2-, four Br1-, and one Cl1- atom. Both Pb–O bond lengths are 2.30 Å. There are a spread of Pb–Br bond distances ranging from 3.19–3.77 Å. The Pb–Cl bond length is 3.21 Å. In the second Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to two equivalent O2-, three Br1-, and one Cl1- atom. Both Pb–O bond lengths are 2.30 Å. There are one shorter (3.30 Å) and two longer (3.39 Å) Pb–Br bond lengths. The Pb–Cl bond length is 3.06 Å. In the third Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to two equivalent O2- and five Br1- atoms. Both Pb–O bond lengths are 2.31 Å. There are a spread of Pb–Br bond distances ranging from 3.14–3.79 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to two equivalent O2- and five Br1- atoms. Both Pb–O bond lengths are 2.31 Å. There are a spread of Pb–Br bond distances ranging from 3.14–3.83 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- and three Br1- atoms. There are two shorter (2.39 Å) and two longer (2.49 Å) Pb–O bond lengths. There are two shorter (3.50 Å) and one longer (3.64 Å) Pb–Br bond lengths. In the sixth Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- and three Br1- atoms. There are two shorter (2.39 Å) and two longer (2.49 Å) Pb–O bond lengths. There are two shorter (3.51 Å) and one longer (3.63 Å) Pb–Br bond lengths. In the seventh Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2-, one Br1-, and two equivalent Cl1- atoms. There are two shorter (2.39 Å) and two longer (2.49 Å) Pb–O bond lengths. The Pb–Br bond length is 3.61 Å. Both Pb–Cl bond lengths are 3.48 Å. In the eighth Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- and three Br1- atoms. There are two shorter (2.39 Å) and two longer (2.50 Å) Pb–O bond lengths. There are two shorter (3.52 Å) and one longer (3.65 Å) Pb–Br bond lengths. In the ninth Pb2+ site, Pb2+ is bonded in a distorted L-shaped geometry to two equivalent O2-, three Br1-, and one Cl1- atom. Both Pb–O bond lengths are 2.26 Å. There are one shorter (3.10 Å) and two longer (3.70 Å) Pb–Br bond lengths. The Pb–Cl bond length is 3.24 Å. In the tenth Pb2+ site, Pb2+ is bonded in a distorted L-shaped geometry to two equivalent O2- and four Br1- atoms. Both Pb–O bond lengths are 2.26 Å. There are a spread of Pb–Br bond distances ranging from 3.09–3.67 Å. In the eleventh Pb2+ site, Pb2+ is bonded in a distorted L-shaped geometry to two equivalent O2- and four Br1- atoms. Both Pb–O bond lengths are 2.26 Å. There are a spread of Pb–Br bond distances ranging from 3.06–3.67 Å. In the twelfth Pb2+ site, Pb2+ is bonded in a distorted L-shaped geometry to two equivalent O2- and two Br1- atoms. Both Pb–O bond lengths are 2.25 Å. There are one shorter (3.08 Å) and one longer (3.34 Å) Pb–Br 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 distorted edge and corner-sharing OPb4 tetrahedra. In the second O2- site, O2- is bonded to four Pb2+ atoms to form distorted OPb4 tetrahedra that share corners with two equivalent OPb4Br tetrahedra and edges with three OPb4 tetrahedra. In the third O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. In the fourth O2- site, O2- is bonded to four Pb2+ and one Br1- atom to form distorted OPb4Br tetrahedra that share corners with two equivalent OPb4 tetrahedra, edges with two OPb4 tetrahedra, and a faceface with one OPb4Br tetrahedra. The O–Br bond length is 3.54 Å. There are seven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to five Pb2+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to four Pb2+ atoms. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to five Pb2+ atoms. In the fourth Br1- site, Br1- is bonded in a 1-coordinate geometry to five Pb2+, two equivalent O2-, one Br1-, and two equivalent Cl1- atoms. The Br–Br bond length is 3.93 Å. Both Br–Cl bond lengths are 3.90 Å. In the fifth Br1- site, Br1- is bonded in a 7-coordinate geometry to seven Pb2+ atoms. In the sixth Br1- site, Br1- is bonded in a 7-coordinate geometry to seven Pb2+ atoms. In the seventh Br1- site, Br1- is bonded in a 7-coordinate geometry to seven Pb2+ and one Br1- atom. Cl1- is bonded in a 3-coordinate geometry to five Pb2+ and two equivalent Br1- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pb12BrCl7O8 by Materials Project

Pb12O8BrCl7 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are twelve inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to two equivalent O2-, one Br1-, and four Cl1- atoms. Both Pb–O bond lengths are 2.30 Å. The Pb–Br bond length is 3.63 Å. There are a spread of Pb–Cl bond distances ranging from 2.98–3.32 Å. In the second Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to two equivalent O2- and four Cl1- atoms. Both Pb–O bond lengths are 2.30 Å. There are a spread of Pb–Cl bond distances ranging from 3.00–3.33 Å. In the third Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to two equivalent O2-, two equivalent Br1-, and two Cl1- atoms. Both Pb–O bond lengths are 2.31 Å. Both Pb–Br bond lengths are 3.37 Å. There are one shorter (3.02 Å) and one longer (3.20 Å) Pb–Cl bond lengths. In the fourth Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to two equivalent O2- and four Cl1- atoms. Both Pb–O bond lengths are 2.30 Å. There are a spread of Pb–Cl bond distances ranging from 3.00–3.32 Å. In the fifth Pb2+ site, Pb2+ is bonded in a distorted L-shaped geometry to two equivalent O2-, one Br1-, and three Cl1- atoms. Both Pb–O bond lengths are 2.25 Å. The Pb–Br bond length is 3.12 Å. There are one shorter (3.13 Å) and two longer (3.63 Å) Pb–Cl bond lengths. In the sixth Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to two equivalent O2- and four Cl1- atoms. Both Pb–O bond lengths are 2.25 Å. There are a spread of Pb–Cl bond distances ranging from 2.94–3.61 Å. In the seventh Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to two equivalent O2- and four Cl1- atoms. Both Pb–O bond lengths are 2.25 Å. There are a spread of Pb–Cl bond distances ranging from 2.95–3.61 Å. In the eighth Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to two equivalent O2- and four Cl1- atoms. Both Pb–O bond lengths are 2.25 Å. There are a spread of Pb–Cl bond distances ranging from 2.95–3.61 Å. In the ninth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to four O2- and three Cl1- atoms. There are two shorter (2.38 Å) and two longer (2.48 Å) Pb–O bond lengths. There are two shorter (3.44 Å) and one longer (3.45 Å) Pb–Cl bond lengths. In the tenth Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2-, one Br1-, and two equivalent Cl1- atoms. There are two shorter (2.38 Å) and two longer (2.48 Å) Pb–O bond lengths. The Pb–Br bond length is 3.49 Å. Both Pb–Cl bond lengths are 3.44 Å. In the eleventh Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to four O2- and three Cl1- atoms. There are two shorter (2.38 Å) and two longer (2.48 Å) Pb–O bond lengths. There are two shorter (3.43 Å) and one longer (3.45 Å) Pb–Cl bond lengths. In the twelfth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to four O2- and three Cl1- atoms. There are two shorter (2.38 Å) and two longer (2.48 Å) Pb–O bond lengths. There are two shorter (3.43 Å) and one longer (3.44 Å) Pb–Cl 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 distorted edge and corner-sharing OPb4 tetrahedra. In the second O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. In the third O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. In the fourth O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. Br1- is bonded in a 5-coordinate geometry to five Pb2+ and one Cl1- atom. The Br–Cl bond length is 3.81 Å. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 8-coordinate geometry to seven Pb2+ and one Br1- atom. In the second Cl1- site, Cl1- is bonded in a 7-coordinate geometry to seven Pb2+ atoms. In the third Cl1- site, Cl1- is bonded in a 7-coordinate geometry to seven Pb2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 7-coordinate geometry to seven Pb2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Pb2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Pb2+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B10Pb3O20 by Materials Project

B10Pb3O20 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are ten inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.52 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.54 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.52 Å. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.51 Å. In the fifth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.50 Å. In the sixth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.52 Å. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.41 Å) B–O bond length. In the ninth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. In the tenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.40 Å. There are three inequivalent Pb+3.33+ sites. In the first Pb+3.33+ site, Pb+3.33+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.36–3.01 Å. In the second Pb+3.33+ site, Pb+3.33+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.21–2.98 Å. In the third Pb+3.33+ site, Pb+3.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.18–2.64 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and one Pb+3.33+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and one Pb+3.33+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and one Pb+3.33+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and one Pb+3.33+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and one Pb+3.33+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and one Pb+3.33+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and one Pb+3.33+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and one Pb+3.33+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and one Pb+3.33+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and one Pb+3.33+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and one Pb+3.33+ atom. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and two equivalent Pb+3.33+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and two Pb+3.33+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and one Pb+3.33+ atom. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to three B3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Pb+3.33+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one B3+ and one Pb+3.33+ atom. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to one B3+ and one Pb+3.33+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one B3+ and one Pb+3.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgPb5 by Materials Project

MgPb5 crystallizes in the trigonal R32 space group. The structure is three-dimensional. Mg is bonded to twelve Pb atoms to form a mixture of corner and edge-sharing MgPb12 cuboctahedra. There are six shorter (3.46 Å) and six longer (3.54 Å) Mg–Pb bond lengths. There are five inequivalent Pb sites. In the first Pb site, Pb is bonded in a 12-coordinate geometry to two equivalent Mg and ten Pb atoms. There are a spread of Pb–Pb bond distances ranging from 3.45–3.56 Å. In the second Pb site, Pb is bonded in a 12-coordinate geometry to two equivalent Mg and ten Pb atoms. There are a spread of Pb–Pb bond distances ranging from 3.45–3.56 Å. In the third Pb site, Pb is bonded in a distorted trigonal planar geometry to three equivalent Mg and six Pb atoms. The Pb–Pb bond length is 3.53 Å. In the fourth Pb site, Pb is bonded in a 12-coordinate geometry to two equivalent Mg and ten Pb atoms. Both Pb–Mg bond lengths are 3.54 Å. There are a spread of Pb–Pb bond distances ranging from 3.45–3.56 Å. In the fifth Pb site, Pb is bonded in a 12-coordinate geometry to two equivalent Mg and ten Pb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg16Al12Pb by Materials Project

Mg16Al12Pb is gamma-brass-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to four Mg and twelve Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.12–3.19 Å. There are a spread of Mg–Al bond distances ranging from 3.03–3.29 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.06–3.19 Å. There are a spread of Mg–Al bond distances ranging from 2.92–3.17 Å. In the third Mg site, Mg is bonded in a 1-coordinate geometry to three Mg, six Al, and one Pb atom. There are one shorter (3.07 Å) and one longer (3.09 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.02–3.10 Å. The Mg–Pb bond length is 3.12 Å. In the fourth Mg site, Mg is bonded in a 11-coordinate geometry to four Mg, six Al, and one Pb atom. There are one shorter (3.06 Å) and one longer (3.09 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.09–3.15 Å. The Mg–Pb bond length is 3.59 Å. In the fifth Mg site, Mg is bonded in a 5-coordinate geometry to five Mg, four Al, and one Pb atom. There are a spread of Mg–Mg bond distances ranging from 3.06–3.22 Å. There are a spread of Mg–Al bond distances ranging from 2.94–3.08 Å. The Mg–Pb bond length is 3.20 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.12–3.19 Å. There are a spread of Mg–Al bond distances ranging from 2.92–3.27 Å. In the seventh Mg site, Mg is bonded in a 4-coordinate geometry to five Mg, five Al, and one Pb atom. There are a spread of Mg–Mg bond distances ranging from 3.13–3.22 Å. There are a spread of Mg–Al bond distances ranging from 2.91–3.25 Å. The Mg–Pb bond length is 3.18 Å. In the eighth Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. There are one shorter (3.04 Å) and one longer (3.09 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.04–3.17 Å. In the ninth Mg site, Mg is bonded in a 12-coordinate geometry to six Mg, five Al, and one Pb atom. There are a spread of Mg–Mg bond distances ranging from 3.07–3.13 Å. There are a spread of Mg–Al bond distances ranging from 3.00–3.19 Å. The Mg–Pb bond length is 3.15 Å. In the tenth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.07–3.20 Å. There are a spread of Mg–Al bond distances ranging from 2.93–3.17 Å. In the eleventh Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.13–3.22 Å. There are a spread of Mg–Al bond distances ranging from 2.93–3.17 Å. In the twelfth Mg site, Mg is bonded in a 12-coordinate geometry to six Mg, five Al, and one Pb atom. There are a spread of Mg–Mg bond distances ranging from 3.12–3.19 Å. There are a spread of Mg–Al bond distances ranging from 2.99–3.20 Å. The Mg–Pb bond length is 3.15 Å. In the thirteenth Mg site, Mg is bonded in a 10-coordinate geometry to five Mg and six Al atoms. There are one shorter (3.05 Å) and one longer (3.48 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.03–3.17 Å. In the fourteenth Mg site, Mg is bonded in a 4-coordinate geometry to seven Mg, five Al, and one Pb atom. The Mg–Mg bond length is 3.33 Å. There are a spread of Mg–Al bond distances ranging from 2.92–3.24 Å. The Mg–Pb bond length is 3.19 Å. In the fifteenth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. The Mg–Mg bond length is 3.15 Å. There are a spread of Mg–Al bond distances ranging from 2.93–3.25 Å. In the sixteenth Mg site, Mg is bonded in a 5-coordinate geometry to six Mg, four Al, and one Pb atom. There are a spread of Mg–Al bond distances ranging from 2.94–3.10 Å. The Mg–Pb bond length is 3.19 Å. There are twelve inequivalent Al sites. In the first Al site, Al is bonded in a 9-coordinate geometry to five Mg, three Al, and one Pb atom. There are a spread of Al–Al bond distances ranging from 2.69–2.74 Å. The Al–Pb bond length is 3.01 Å. In the second Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.74 Å) and one longer (2.75 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 11-coordinate geometry to seven Mg, three Al, and one Pb atom. There are a spread of Al–Al bond distances ranging from 2.72–2.75 Å. The Al–Pb bond length is 3.41 Å. In the fourth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.69 Å) and one longer (2.74 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 11-coordinate geometry to seven Mg, three Al, and one Pb atom. There are one shorter (2.68 Å) and one longer (2.83 Å) Al–Al bond lengths. The Al–Pb bond length is 3.08 Å. In the sixth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. The Al–Al bond length is 2.80 Å. In the seventh Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. In the eighth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–2.81 Å. In the ninth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.68 Å) and one longer (2.73 Å) Al–Al bond lengths. In the tenth Al site, Al is bonded in a 11-coordinate geometry to seven Mg, three Al, and one Pb atom. The Al–Pb bond length is 3.09 Å. In the eleventh Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. In the twelfth Al site, Al is bonded in a 10-coordinate geometry to seven Mg, three Al, and one Pb atom. The Al–Pb bond length is 3.41 Å. Pb is bonded in a 10-coordinate geometry to eight Mg and five Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V3HPb5O13 by Materials Project

Pb5(VO4)3OH crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.74–1.76 Å. In the second V5+ site, V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.74–1.76 Å. In the third V5+ site, V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.74–1.76 Å. There are eight inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.59–3.03 Å. In the second Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.53–3.14 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 2.52–3.11 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 2.52–3.11 Å. In the fifth 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 2.52–3.11 Å. In the sixth 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 2.52–3.11 Å. In the seventh 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 2.52–3.11 Å. In the eighth 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 2.52–3.11 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are twenty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and three Pb2+ atoms. The O–Pb bond length is 2.53 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and three Pb2+ atoms. The O–Pb bond length is 2.53 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and three Pb2+ atoms. The O–Pb bond length is 2.53 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and three Pb2+ atoms. The O–V bond length is 1.75 Å. The O–Pb bond length is 2.59 Å. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and three Pb2+ atoms. The O–V bond length is 1.75 Å. The O–Pb bond length is 2.60 Å. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and three Pb2+ atoms. The O–V bond length is 1.75 Å. The O–Pb bond length is 2.60 Å. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and three Pb2+ atoms. The O–Pb bond length is 2.73 Å. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and three Pb2+ atoms. The O–Pb bond length is 2.73 Å. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and three Pb2+ atoms. The O–Pb bond length is 2.73 Å. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and three Pb2+ atoms. The O–V bond length is 1.76 Å. The O–Pb bond length is 2.72 Å. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and three Pb2+ atoms. The O–V bond length is 1.76 Å. The O–Pb bond length is 2.72 Å. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and three Pb2+ atoms. The O–V bond length is 1.76 Å. The O–Pb bond length is 2.72 Å. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and three Pb2+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and three Pb2+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and three Pb2+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and three Pb2+ atoms. The O–V bond length is 1.74 Å. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and three Pb2+ atoms. The O–V bond length is 1.74 Å. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and three Pb2+ atoms. The O–V bond length is 1.74 Å. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and three Pb2+ atoms. The O–V bond length is 1.74 Å. The O–Pb bond length is 3.14 Å. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and three Pb2+ atoms. The O–V bond length is 1.75 Å. The O–Pb bond length is 3.13 Å. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and three Pb2+ atoms. The O–V bond length is 1.75 Å. The O–Pb bond length is 3.14 Å. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and three Pb2+ atoms. The O–Pb bond length is 3.03 Å. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and three Pb2+ atoms. The O–Pb bond length is 3.03 Å. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and three Pb2+ atoms. The O–Pb bond length is 3.03 Å. In the twenty-fifth O2- site, O2- is bonded in a single-bond geometry to three Pb2+ and one H1+ atom. In the twenty-sixth O2- site, O2- is bonded in a single-bond geometry to three Pb2+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pb6CNO11 by Materials Project

Pb6CNO11 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two Pb6CNO11 sheets oriented in the (0, 0, 1) direction. there are six inequivalent Pb+2.33+ sites. In the first Pb+2.33+ site, Pb+2.33+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.19–2.83 Å. In the second Pb+2.33+ site, Pb+2.33+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.35 Å) and two longer (2.50 Å) Pb–O bond lengths. In the third Pb+2.33+ site, Pb+2.33+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (2.29 Å) and one longer (2.35 Å) Pb–O bond lengths. In the fourth Pb+2.33+ site, Pb+2.33+ is bonded in a 7-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.30–2.76 Å. In the fifth Pb+2.33+ site, Pb+2.33+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.29–2.65 Å. In the sixth Pb+2.33+ site, Pb+2.33+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.39 Å) and two longer (2.42 Å) Pb–O bond lengths. C3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.32 Å) C–O bond length. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.26–1.29 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pb+2.33+ atoms to form a mixture of distorted corner and edge-sharing OPb4 tetrahedra. In the second O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Pb+2.33+ and one N5+ atom. In the fourth O2- site, O2- is bonded to four Pb+2.33+ atoms to form a mixture of corner and edge-sharing OPb4 tetrahedra. In the fifth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Pb+2.33+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+2.33+ and one C3+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Pb+2.33+ and one C3+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb+2.33+ and one C3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pd13Pb9 by Materials Project

Pd13Pb9 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are seven inequivalent Pd sites. In the first Pd site, Pd is bonded in a 12-coordinate geometry to six Pd and six Pb atoms. There are a spread of Pd–Pd bond distances ranging from 2.95–3.12 Å. There are a spread of Pd–Pb bond distances ranging from 2.88–2.99 Å. In the second Pd site, Pd is bonded in a 4-coordinate geometry to six Pd and five Pb atoms. There are a spread of Pd–Pd bond distances ranging from 2.95–3.12 Å. There are a spread of Pd–Pb bond distances ranging from 2.88–3.28 Å. In the third Pd site, Pd is bonded in a 11-coordinate geometry to five Pd and six Pb atoms. There are one shorter (2.98 Å) and one longer (3.01 Å) Pd–Pd bond lengths. There are a spread of Pd–Pb bond distances ranging from 2.77–3.02 Å. In the fourth Pd site, Pd is bonded in a 6-coordinate geometry to five Pd and six Pb atoms. There are one shorter (3.06 Å) and one longer (3.07 Å) Pd–Pd bond lengths. There are a spread of Pd–Pb bond distances ranging from 2.76–3.00 Å. In the fifth Pd site, Pd is bonded in a 6-coordinate geometry to five Pd and six Pb atoms. There are one shorter (3.09 Å) and one longer (3.11 Å) Pd–Pd bond lengths. There are a spread of Pd–Pb bond distances ranging from 2.77–2.99 Å. In the sixth Pd site, Pd is bonded to six Pd and six Pb atoms to form a mixture of distorted corner and face-sharing PdPd6Pb6 cuboctahedra. There are a spread of Pd–Pb bond distances ranging from 2.88–3.13 Å. In the seventh Pd site, Pd is bonded to six Pd and six Pb atoms to form a mixture of distorted corner and face-sharing PdPd6Pb6 cuboctahedra. There are a spread of Pd–Pb bond distances ranging from 2.88–3.11 Å. There are five inequivalent Pb sites. In the first Pb site, Pb is bonded in a 9-coordinate geometry to nine Pd atoms. In the second Pb site, Pb is bonded in a 9-coordinate geometry to eight Pd atoms. In the third Pb site, Pb is bonded in a 10-coordinate geometry to ten Pd atoms. In the fourth Pb site, Pb is bonded in a 7-coordinate geometry to seven Pd atoms. In the fifth Pb site, Pb is bonded in a distorted body-centered cubic geometry to eight Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl8Sb21As19(PbS17)4 by Materials Project

(Tl)7TlSb21As19(PbS17)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of seven thallium molecules and one TlSb21As19(PbS17)4 framework. In the TlSb21As19(PbS17)4 framework, Tl is bonded in a 1-coordinate geometry to one S atom. The Tl–S bond length is 3.26 Å. There are four inequivalent Pb sites. In the first Pb site, Pb is bonded in a 6-coordinate geometry to six S atoms. There are a spread of Pb–S bond distances ranging from 2.94–3.16 Å. In the second Pb site, Pb is bonded in a 6-coordinate geometry to six S atoms. There are a spread of Pb–S bond distances ranging from 2.83–3.30 Å. In the third Pb site, Pb is bonded in a 5-coordinate geometry to five S atoms. There are a spread of Pb–S bond distances ranging from 2.84–3.20 Å. In the fourth Pb site, Pb is bonded in a 6-coordinate geometry to six S atoms. There are a spread of Pb–S bond distances ranging from 2.90–3.23 Å. There are twenty-one inequivalent Sb sites. In the first Sb site, Sb is bonded in a rectangular see-saw-like geometry to four S atoms. There are a spread of Sb–S bond distances ranging from 2.44–2.87 Å. In the second Sb site, Sb is bonded in a square pyramidal geometry to five S atoms. There are a spread of Sb–S bond distances ranging from 2.52–2.98 Å. In the third Sb site, Sb is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Sb–S bond distances ranging from 2.52–3.11 Å. In the fourth Sb site, Sb is bonded in a distorted rectangular see-saw-like geometry to four S atoms. There are a spread of Sb–S bond distances ranging from 2.49–2.94 Å. In the fifth Sb site, Sb is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Sb–S bond distances ranging from 2.51–2.95 Å. In the sixth Sb site, Sb is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Sb–S bond distances ranging from 2.52–3.10 Å. In the seventh Sb site, Sb is bonded in a distorted square pyramidal geometry to five S atoms. There are a spread of Sb–S bond distances ranging from 2.52–2.99 Å. In the eighth Sb site, Sb is bonded in a 6-coordinate geometry to six S atoms. There are a spread of Sb–S bond distances ranging from 2.52–3.19 Å. In the ninth Sb site, Sb is bonded in a 3-coordinate geometry to four S atoms. There are a spread of Sb–S bond distances ranging from 2.54–3.14 Å. In the tenth Sb site, Sb is bonded in a 5-coordinate geometry to three S atoms. There are a spread of Sb–S bond distances ranging from 2.47–2.61 Å. In the eleventh Sb site, Sb is bonded in a distorted rectangular see-saw-like geometry to four S atoms. There are a spread of Sb–S bond distances ranging from 2.42–2.95 Å. In the twelfth Sb site, Sb is bonded in a distorted square pyramidal geometry to five S atoms. There are a spread of Sb–S bond distances ranging from 2.47–3.03 Å. In the thirteenth Sb site, Sb is bonded in a 5-coordinate geometry to five S atoms. There are a spread of Sb–S bond distances ranging from 2.49–3.11 Å. In the fourteenth Sb site, Sb is bonded in a 3-coordinate geometry to three S atoms. There are a spread of Sb–S bond distances ranging from 2.54–2.60 Å. In the fifteenth Sb site, Sb is bonded in a distorted octahedral geometry to six S atoms. There are a spread of Sb–S bond distances ranging from 2.55–3.10 Å. In the sixteenth Sb site, Sb is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Sb–S bond distances ranging from 2.52–3.01 Å. In the seventeenth Sb site, Sb is bonded in a distorted octahedral geometry to six S atoms. There are a spread of Sb–S bond distances ranging from 2.57–3.06 Å. In the eighteenth Sb site, Sb is bonded in a 5-coordinate geometry to five S atoms. There are a spread of Sb–S bond distances ranging from 2.50–3.13 Å. In the nineteenth Sb site, Sb is bonded in a distorted square pyramidal geometry to five S atoms. There are a spread of Sb–S bond distances ranging from 2.46–3.04 Å. In the twentieth Sb site, Sb is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Sb–S bond distances ranging from 2.51–3.05 Å. In the twenty-first Sb site, Sb is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Sb–S bond distances ranging from 2.51–3.07 Å. There are nineteen inequivalent As sites. In the first As site, As is bonded in a distorted T-shaped geometry to three S atoms. There are one shorter (2.30 Å) and two longer (2.31 Å) As–S bond lengths. In the second As site, As is bonded in a distorted trigonal non-coplanar geometry to three S atoms. There are a spread of As–S bond distances ranging from 2.24–2.37 Å. In the third As site, As is bonded in a distorted trigonal non-coplanar geometry to three S atoms. There are a spread of As–S bond distances ranging from 2.29–2.34 Å. In the fourth As site, As is bonded in a distorted trigonal non-coplanar geometry to three S atoms. There are a spread of As–S bond distances ranging from 2.26–2.37 Å. In the fifth As site, As is bonded in a distorted T-shaped geometry to three S atoms. There are a spread of As–S bond distances ranging from 2.26–2.35 Å. In the sixth As site, As is bonded in a 3-coordinate geometry to three S atoms. There are a spread of As–S bond distances ranging from 2.28–2.35 Å. In the seventh As site, As is bonded in a 3-coordinate geometry to three S atoms. There are a spread of As–S bond distances ranging from 2.30–2.36 Å. In the eighth As site, As is bonded in a distorted T-shaped geometry to three S atoms. There are a spread of As–S bond distances ranging from 2.26–2.37 Å. In the ninth As site, As is bonded in a 4-coordinate geometry to three S atoms. There are a spread of As–S bond distances ranging from 2.25–2.42 Å. In the tenth As site, As is bonded in a trigonal non-coplanar geometry to three S atoms. There are a spread of As–S bond distances ranging from 2.25–2.37 Å. In the eleventh As site, As is bonded in a 3-coordinate geometry to three S atoms. There are a spread of As–S bond distances ranging from 2.24–2.39 Å. In the twelfth As site, As is bonded in a rectangular see-saw-like geometry to four S atoms. There are a spread of As–S bond distances ranging from 2.27–2.84 Å. In the thirteenth As site, As is bonded in a distorted trigonal non-coplanar geometry to three S atoms. There are a spread of As–S bond distances ranging from 2.27–2.36 Å. In the fourteenth As site, As is bonded in a distorted trigonal non-coplanar geometry to three S atoms. There are a spread of As–S bond distances ranging from 2.29–2.35 Å. In the fifteenth As site, As is bonded in a distorted T-shaped geometry to three S atoms. All As–S bond lengths are 2.31 Å. In the sixteenth As site, As is bonded in a distorted T-shaped geometry to three S atoms. There are a spread of As–S bond distances ranging from 2.25–2.35 Å. In the seventeenth As site, As is bonded in a distorted T-shaped geometry to three S atoms. There are a spread of As–S bond distances ranging from 2.30–2.32 Å. In the eighteenth As site, As is bonded in a distorted T-shaped geometry to three S atoms. There are two shorter (2.31 Å) and one longer (2.32 Å) As–S bond lengths. In the nineteenth As site, As is bonded in a distorted trigonal non-coplanar geometry to three S atoms. There are a spread of As–S bond distances ranging from 2.26–2.37 Å. There are sixty-eight inequivalent S sites. In the first S site, S is bonded in an L-shaped geometry to one Sb and one As atom. In the second S site, S is bonded in a 3-coordinate geometry to one Pb, one Sb, and one As atom. In the third S site, S is bonded in an L-shaped geometry to two Sb atoms. In the fourth S site, S is bonded in a distorted single-bond geometry to one Pb and one As atom. In the fifth S site, S is bonded in a distorted L-shaped geometry to one Sb and one As atom. In the sixth S site, S is bonded in an L-shaped geometry to two Sb atoms. In the seventh S site, S is bonded in a distorted trigonal non-coplanar geometry to two Sb and one As atom. In the eighth S site, S is bonded in a distorted water-like geometry to one Sb and two As atoms. In the ninth S site, S is bonded in a distorted L-shaped geometry to one Sb and one As atom. In the tenth S site, S is bonded in a distorted see-saw-like geometry to one Pb, two Sb, and one As atom. In the eleventh S site, S is bonded in a 3-coordinate geometry to two Sb and one As atom. In the twelfth S site, S is bonded in a water-like geometry to one Sb and one As atom. In the thirteenth S site, S is bonded in an L-shaped geometry to one Sb and one As atom. In the fourteenth S site, S is bonded in a distorted trigonal non-coplanar geometry to one Pb and two Sb atoms. In the fifteenth S site, S is bonded in an L-shaped geometry to one Sb and one As atom. In the sixteenth S site, S is bonded in a 3-coordinate geometry to three Sb atoms. In the seventeenth S site, S is bonded in an L-shaped geometry to one Sb and one As atom. In the eighteenth S site, S is bonded in an L-shaped geometry to one Sb and one As atom. In the nineteenth S site, S is bonded in a water-like geometry to one Sb and one As atom. In the twentieth S site, S is bonded in a distorted L-shaped geometry to one Pb and two As atoms. In the twenty-first S site, S is bonded in a water-like geometry to two As atoms. In the twenty-second S site, S is bonded in a distorted L-shaped geometry to one Sb and one As atom. In the twenty-third S site, S is bonded in a distorted water-like geometry to two As atoms. In the twenty-fourth S site, S is bonded in a distorted L-shaped geometry to two Sb atoms. In the twenty-fifth S site, S is bonded in a water-like geometry to one Sb and one As atom. In the twenty-sixth S site, S is bonded in a distorted trigonal non-coplanar geometry to one Sb and two As atoms. In the twenty-seventh S site, S is bonded in an L-shaped geometry to one Sb and one As atom. In the twenty-eighth S site, S is bonded in an L-shaped geometry to two Sb atoms. In the twenty-ninth S site, S is bonded in a 4-coordinate geometry to three Sb and one As atom. In the thirtieth S site, S is bonded in a distorted water-like geometry to one Pb and two Sb atoms. In the thirty-first S site, S is bonded in a distorted water-like geometry to one Pb, one Sb, and one As atom. In the thirty-second S site, S is bonded in a water-like geometry to one Sb and one As atom. In the thirty-third S site, S is bonded in a 2-coordinate geometry to two Sb and one As atom. In the thirty-fourth S site, S is bonded in a distorted trigonal non-coplanar geometry to one Pb and two Sb atoms. In the thirty-fifth S site, S is bonded in a distorted trigonal non-coplanar geometry to two Sb and one As atom. In the thirty-sixth S site, S is bonded in a 4-coordinate geometry to one Tl, one Pb, and two Sb atoms. In the thirty-seventh S site, S is bonded in a distorted single-bond geometry to one Pb and one As atom. In the thirty-eighth S site, S is bonded in an L-shaped geometry to one Sb and one As atom. In the thirty-ninth S site, S is bonded in an L-shaped geometry to one Sb and one As atom. In the fortieth S site, S is bonded in an L-shaped geometry to one Sb and one As atom. In the forty-first S site, S is bonded in an L-shaped geometry to one Sb and one As atom. In the forty-second S site, S is bonded in an L-shaped geometry to one Sb and one As atom. In the forty-third S site, S is bonded in a distorted trigonal non-coplanar geometry to two Sb and one As atom. In the forty-fourth S site, S is bonded in a distorted trigonal non-coplanar geometry to two Sb and one As atom. In the forty-fifth S site, S is bonded in an L-shaped geometry to one Sb and one As atom. In the forty-sixth S site, S is bonded in a distorted see-saw-like geometry to one Pb, two Sb, and one As atom. In the forty-seventh S site, S is bonded in a distorted water-like geometry to one Pb and one As atom. In the forty-eighth S site, S is bonded in a 2-coordinate geometry to two Sb atoms. In the forty-ninth S site, S is bonded in a distorted trigonal non-coplanar geometry t

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y12Ni6Pb by Materials Project

Y12Ni6Pb crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Y sites. In the first Y site, Y is bonded in a 1-coordinate geometry to four Ni and one Pb atom. There are a spread of Y–Ni bond distances ranging from 2.67–3.51 Å. The Y–Pb bond length is 3.50 Å. In the second Y site, Y is bonded in a 1-coordinate geometry to four Ni and one Pb atom. There are a spread of Y–Ni bond distances ranging from 2.66–3.53 Å. The Y–Pb bond length is 3.51 Å. In the third Y site, Y is bonded in a 1-coordinate geometry to four Ni and one Pb atom. There are a spread of Y–Ni bond distances ranging from 2.67–3.52 Å. The Y–Pb bond length is 3.49 Å. In the fourth Y site, Y is bonded in a 1-coordinate geometry to four Ni and one Pb atom. There are a spread of Y–Ni bond distances ranging from 2.67–3.52 Å. The Y–Pb bond length is 3.52 Å. In the fifth Y site, Y is bonded in a 1-coordinate geometry to four Ni and one Pb atom. There are a spread of Y–Ni bond distances ranging from 2.67–3.51 Å. The Y–Pb bond length is 3.52 Å. In the sixth Y site, Y is bonded in a 1-coordinate geometry to four Ni and one Pb atom. There are a spread of Y–Ni bond distances ranging from 2.67–3.54 Å. The Y–Pb bond length is 3.52 Å. In the seventh Y site, Y is bonded in a 1-coordinate geometry to four Ni and one Pb atom. There are a spread of Y–Ni bond distances ranging from 2.66–3.52 Å. The Y–Pb bond length is 3.50 Å. In the eighth Y site, Y is bonded in a 1-coordinate geometry to four Ni and one Pb atom. There are a spread of Y–Ni bond distances ranging from 2.67–3.54 Å. The Y–Pb bond length is 3.49 Å. In the ninth Y site, Y is bonded in a 1-coordinate geometry to four Ni and one Pb atom. There are a spread of Y–Ni bond distances ranging from 2.67–3.54 Å. The Y–Pb bond length is 3.51 Å. In the tenth Y site, Y is bonded in a 1-coordinate geometry to four Ni and one Pb atom. There are a spread of Y–Ni bond distances ranging from 2.66–3.52 Å. The Y–Pb bond length is 3.50 Å. In the eleventh Y site, Y is bonded in a 1-coordinate geometry to four Ni and one Pb atom. There are a spread of Y–Ni bond distances ranging from 2.67–3.53 Å. The Y–Pb bond length is 3.52 Å. In the twelfth Y site, Y is bonded in a 1-coordinate geometry to four Ni and one Pb atom. There are a spread of Y–Ni bond distances ranging from 2.67–3.51 Å. The Y–Pb bond length is 3.51 Å. There are six inequivalent Ni sites. In the first Ni site, Ni is bonded in a 2-coordinate geometry to eight Y and one Ni atom. The Ni–Ni bond length is 2.38 Å. In the second Ni site, Ni is bonded in a 2-coordinate geometry to eight Y and one Ni atom. The Ni–Ni bond length is 2.38 Å. In the third Ni site, Ni is bonded in a 2-coordinate geometry to eight Y and one Ni atom. In the fourth Ni site, Ni is bonded in a 2-coordinate geometry to eight Y and one Ni atom. In the fifth Ni site, Ni is bonded in a 2-coordinate geometry to eight Y and one Ni atom. The Ni–Ni bond length is 2.39 Å. In the sixth Ni site, Ni is bonded in a 2-coordinate geometry to eight Y and one Ni atom. Pb is bonded in a cuboctahedral geometry to twelve Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pb3BrO3 by Materials Project

Pb6O6BrBr crystallizes in the orthorhombic Pmc2_1 space group. The structure is two-dimensional and consists of two hydrobromic acid molecules and one Pb6O6Br sheet oriented in the (0, 1, 0) direction. In the Pb6O6Br sheet, there are six inequivalent Pb sites. In the first Pb site, Pb is bonded in a 3-coordinate geometry to three O atoms. There are one shorter (2.16 Å) and two longer (2.40 Å) Pb–O bond lengths. In the second Pb site, Pb is bonded in a 4-coordinate geometry to four O atoms. There are two shorter (2.43 Å) and two longer (2.45 Å) Pb–O bond lengths. In the third Pb site, Pb is bonded in a 3-coordinate geometry to three O atoms. There are one shorter (2.14 Å) and two longer (2.48 Å) Pb–O bond lengths. In the fourth Pb site, Pb is bonded in a 5-coordinate geometry to four O and one Br atom. All Pb–O bond lengths are 2.19 Å. The Pb–Br bond length is 2.76 Å. In the fifth Pb site, Pb is bonded in a 3-coordinate geometry to three O atoms. There are one shorter (2.16 Å) and two longer (2.42 Å) Pb–O bond lengths. In the sixth Pb site, Pb is bonded in a 3-coordinate geometry to three O atoms. There are one shorter (2.19 Å) and two longer (2.35 Å) Pb–O bond lengths. There are four 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 bent 150 degrees geometry to two Pb atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to two Pb atoms. Br is bonded in a single-bond geometry to one Pb atom.

36 MATERIALS SCIENCE↗