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DOE OSTI2020

Materials Data on CaZnPb by Materials Project

CaZnPb crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Ca is bonded in a 9-coordinate geometry to three equivalent Zn and six equivalent Pb atoms. All Ca–Zn bond lengths are 3.13 Å. There are three shorter (3.24 Å) and three longer (3.53 Å) Ca–Pb bond lengths. Zn is bonded in a 7-coordinate geometry to three equivalent Ca and four equivalent Pb atoms. There are three shorter (2.87 Å) and one longer (3.12 Å) Zn–Pb bond lengths. Pb is bonded in a 10-coordinate geometry to six equivalent Ca and four equivalent Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg16Al12Pb by Materials Project

Mg16Al12Pb crystallizes in the cubic I-43m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five equivalent Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.03–3.19 Å. There are a spread of Mg–Al bond distances ranging from 2.88–3.16 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to three equivalent Mg, six equivalent Al, and one Pb atom. All Mg–Al bond lengths are 3.17 Å. The Mg–Pb bond length is 3.21 Å. Al is bonded in a 11-coordinate geometry to seven Mg, three equivalent Al, and one Pb atom. There are one shorter (2.76 Å) and two longer (2.82 Å) Al–Al bond lengths. The Al–Pb bond length is 3.28 Å. Pb is bonded in a 4-coordinate geometry to four equivalent Mg and twelve equivalent Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaYbPb2 by Materials Project

CaYbPb2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a body-centered cubic geometry to eight equivalent Pb atoms. All Ca–Pb bond lengths are 3.40 Å. Yb is bonded in a body-centered cubic geometry to eight equivalent Pb atoms. All Yb–Pb bond lengths are 3.40 Å. Pb is bonded in a body-centered cubic geometry to four equivalent Ca and four equivalent Yb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2MgPb by Materials Project

Na2MgPb crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Na is bonded in a 11-coordinate geometry to four equivalent Na, three equivalent Mg, and four equivalent Pb atoms. There are three shorter (3.40 Å) and one longer (3.46 Å) Na–Na bond lengths. All Na–Mg bond lengths are 3.44 Å. There are one shorter (3.37 Å) and three longer (3.44 Å) Na–Pb bond lengths. Mg is bonded in a distorted trigonal planar geometry to six equivalent Na and three equivalent Pb atoms. All Mg–Pb bond lengths are 2.97 Å. Pb is bonded in a 11-coordinate geometry to eight equivalent Na and three equivalent Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaNa2Pb by Materials Project

Na2BaPb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na is bonded in a distorted body-centered cubic geometry to four equivalent Ba and four equivalent Pb atoms. All Na–Ba bond lengths are 3.51 Å. All Na–Pb bond lengths are 3.51 Å. Ba is bonded in a 8-coordinate geometry to eight equivalent Na and six equivalent Pb atoms. All Ba–Pb bond lengths are 4.05 Å. Pb is bonded in a distorted body-centered cubic geometry to eight equivalent Na and six equivalent Ba atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoPd2Pb by Materials Project

HoPd2Pb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ho is bonded in a distorted body-centered cubic geometry to eight equivalent Pd and six equivalent Pb atoms. All Ho–Pd bond lengths are 2.98 Å. All Ho–Pb bond lengths are 3.44 Å. Pd is bonded in a distorted body-centered cubic geometry to four equivalent Ho and four equivalent Pb atoms. All Pd–Pb bond lengths are 2.98 Å. Pb is bonded in a 8-coordinate geometry to six equivalent Ho and eight equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr5SiPb3 by Materials Project

Zr5Pb3Si 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 3.14 Å. In the second Zr site, Zr is bonded to five equivalent Pb and two equivalent Si atoms to form a mixture of distorted edge, face, and corner-sharing ZrSi2Pb5 pentagonal bipyramids. There are a spread of Zr–Pb bond distances ranging from 3.09–3.30 Å. Both Zr–Si bond lengths are 2.72 Å. Pb is bonded in a 9-coordinate geometry to nine Zr atoms. Si is bonded to six equivalent Zr atoms to form face-sharing SiZr6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr3Ti2(PbO3)5 by Materials Project

Zr3Ti2(PbO3)5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with three ZrO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–17°. There are a spread of Zr–O bond distances ranging from 2.03–2.28 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two TiO6 octahedra and corners with four ZrO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Zr–O bond distances ranging from 2.04–2.27 Å. In the third Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with three ZrO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–17°. There are a spread of Zr–O bond distances ranging from 2.04–2.27 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 12–15°. There are a spread of Ti–O bond distances ranging from 1.89–2.17 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 13–15°. There are a spread of Ti–O bond distances ranging from 1.86–2.30 Å. There are five 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 2.46–3.00 Å. In the second Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.43–3.08 Å. In the third Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.48–3.11 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.42–3.15 Å. In the fifth 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 2.43–3.09 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Zr4+, one Ti4+, and three Pb2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Zr4+, one Ti4+, and three Pb2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Zr4+, one Ti4+, and three Pb2+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Zr4+, one Ti4+, and three Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Zr4+ and three Pb2+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Zr4+ and three Pb2+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Zr4+, one Ti4+, and three Pb2+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Ti4+ and three Pb2+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Zr4+ and three Pb2+ atoms. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Zr4+, one Ti4+, and three Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrYPb2 by Materials Project

SrYPb2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two SrYPb2 ribbons oriented in the (1, 0, 0) direction. Sr is bonded in a linear geometry to two equivalent Pb atoms. Both Sr–Pb bond lengths are 3.20 Å. Y is bonded in a linear geometry to two equivalent Pb atoms. Both Y–Pb bond lengths are 2.92 Å. Pb is bonded in a linear geometry to one Sr and one Y atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm5Pb3 by Materials Project

Sm5Pb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 6-coordinate geometry to six equivalent Pb atoms. All Sm–Pb bond lengths are 3.32 Å. In the second Sm site, Sm is bonded in a 5-coordinate geometry to five equivalent Pb atoms. There are a spread of Sm–Pb bond distances ranging from 3.19–3.69 Å. Pb is bonded in a 9-coordinate geometry to nine Sm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgSb(Te8Pb7)2 by Materials Project

AgSb(Pb7Te8)2 is alpha Po-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ag1+ is bonded to six Te2- atoms to form AgTe6 octahedra that share corners with two equivalent PbTe6 octahedra, corners with four equivalent SbTe6 octahedra, and edges with twelve PbTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.98 Å) and four longer (3.36 Å) Ag–Te bond lengths. There are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing PbTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (3.22 Å) and four longer (3.27 Å) Pb–Te bond lengths. In the second Pb2+ site, Pb2+ is bonded to six Te2- atoms to form PbTe6 octahedra that share corners with six PbTe6 octahedra, edges with two equivalent AgTe6 octahedra, edges with two equivalent SbTe6 octahedra, and edges with eight equivalent PbTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are two shorter (3.23 Å) and four longer (3.27 Å) Pb–Te bond lengths. In the third Pb2+ site, Pb2+ is bonded to six Te2- atoms to form PbTe6 octahedra that share corners with six equivalent PbTe6 octahedra, an edgeedge with one AgTe6 octahedra, an edgeedge with one SbTe6 octahedra, and edges with ten PbTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Pb–Te bond distances ranging from 3.20–3.28 Å. In the fourth Pb2+ site, Pb2+ is bonded to six Te2- atoms to form PbTe6 octahedra that share a cornercorner with one AgTe6 octahedra, a cornercorner with one SbTe6 octahedra, corners with four equivalent PbTe6 octahedra, and edges with twelve PbTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (3.27 Å) and two longer (3.40 Å) Pb–Te bond lengths. Sb3+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with two equivalent PbTe6 octahedra, corners with four equivalent AgTe6 octahedra, and edges with twelve PbTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (3.11 Å) and four longer (3.17 Å) Sb–Te bond lengths. There are six inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to six Pb2+ atoms to form a mixture of edge and corner-sharing TePb6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second Te2- site, Te2- is bonded to six Pb2+ atoms to form a mixture of edge and corner-sharing TePb6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the third Te2- site, Te2- is bonded to one Ag1+, four Pb2+, and one Sb3+ atom to form TeAgSbPb4 octahedra that share corners with six TePb6 octahedra and edges with twelve TeAgSbPb4 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fourth Te2- site, Te2- is bonded to one Ag1+ and five Pb2+ atoms to form TeAgPb5 octahedra that share corners with six TeAgPb5 octahedra and edges with twelve TePb6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the fifth Te2- site, Te2- is bonded to five Pb2+ and one Sb3+ atom to form TeSbPb5 octahedra that share corners with six TeAgPb5 octahedra and edges with twelve TePb6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the sixth Te2- site, Te2- is bonded to one Ag1+, four Pb2+, and one Sb3+ atom to form TeAgSbPb4 octahedra that share corners with six TePb6 octahedra and edges with twelve TeAgSbPb4 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. Both Te–Pb bond lengths are 3.20 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCaPb2 by Materials Project

SrCaPb2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two SrCaPb2 ribbons oriented in the (0, 1, 0) direction. Sr is bonded in a linear geometry to two equivalent Pb atoms. Both Sr–Pb bond lengths are 3.30 Å. Ca is bonded in a linear geometry to two equivalent Pb atoms. Both Ca–Pb bond lengths are 3.13 Å. Pb is bonded in a linear geometry to one Sr and one Ca atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrHg2Pb by Materials Project

SrHg2Pb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr is bonded in a distorted body-centered cubic geometry to eight equivalent Hg and six equivalent Pb atoms. All Sr–Hg bond lengths are 3.36 Å. All Sr–Pb bond lengths are 3.88 Å. Hg is bonded in a body-centered cubic geometry to four equivalent Sr and four equivalent Pb atoms. All Hg–Pb bond lengths are 3.36 Å. Pb is bonded in a 8-coordinate geometry to six equivalent Sr and eight equivalent Hg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al2Si2PbO10 by Materials Project

Al2PbSi2O10 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent PbO5 square pyramids, corners with four equivalent SiO4 tetrahedra, and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.99 Å. Pb is bonded to five O atoms to form PbO5 square pyramids that share corners with four equivalent AlO6 octahedra and corners with four equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–62°. There are a spread of Pb–O bond distances ranging from 2.28–2.53 Å. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four equivalent AlO6 octahedra, corners with two equivalent PbO5 square pyramids, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–57°. There is one shorter (1.64 Å) and three longer (1.65 Å) Si–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Al and one Si atom. In the second O site, O is bonded in a water-like geometry to two equivalent Al atoms. In the third O site, O is bonded in a single-bond geometry to one Pb atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Al, one Pb, and one Si atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one Al, one Pb, and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BiPd6Pb by Materials Project

Pd6PbBi is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent Pd sites. In the first Pd site, Pd is bonded to eight equivalent Pd and four equivalent Bi atoms to form PdBi4Pd8 cuboctahedra that share corners with twelve PdBi4Pd8 cuboctahedra, edges with eight equivalent PbPd12 cuboctahedra, edges with sixteen equivalent PdBi2Pd8Pb2 cuboctahedra, faces with four equivalent BiPd12 cuboctahedra, and faces with fourteen PdBi4Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.92 Å. All Pd–Bi bond lengths are 2.92 Å. In the second Pd site, Pd is bonded to eight equivalent Pd and four equivalent Pb atoms to form PdPd8Pb4 cuboctahedra that share corners with twelve PdBi4Pd8 cuboctahedra, edges with eight equivalent BiPd12 cuboctahedra, edges with sixteen equivalent PdBi2Pd8Pb2 cuboctahedra, faces with four equivalent PbPd12 cuboctahedra, and faces with fourteen PdBi4Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.92 Å. All Pd–Pb bond lengths are 2.92 Å. In the third Pd site, Pd is bonded to eight Pd, two equivalent Pb, and two equivalent Bi atoms to form PdBi2Pd8Pb2 cuboctahedra that share corners with twelve equivalent PdBi2Pd8Pb2 cuboctahedra, edges with four equivalent PbPd12 cuboctahedra, edges with four equivalent BiPd12 cuboctahedra, edges with sixteen PdBi4Pd8 cuboctahedra, faces with two equivalent PbPd12 cuboctahedra, faces with two equivalent BiPd12 cuboctahedra, and faces with fourteen PdBi4Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.92 Å. Both Pd–Pb bond lengths are 2.92 Å. Both Pd–Bi bond lengths are 2.92 Å. Pb is bonded to twelve Pd atoms to form PbPd12 cuboctahedra that share corners with four equivalent PbPd12 cuboctahedra, corners with eight equivalent BiPd12 cuboctahedra, edges with twenty-four PdBi4Pd8 cuboctahedra, faces with two equivalent BiPd12 cuboctahedra, faces with four equivalent PbPd12 cuboctahedra, and faces with twelve PdPd8Pb4 cuboctahedra. Bi is bonded to twelve Pd atoms to form BiPd12 cuboctahedra that share corners with four equivalent BiPd12 cuboctahedra, corners with eight equivalent PbPd12 cuboctahedra, edges with twenty-four PdPd8Pb4 cuboctahedra, faces with two equivalent PbPd12 cuboctahedra, faces with four equivalent BiPd12 cuboctahedra, and faces with twelve PdBi4Pd8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoRh2Pb by Materials Project

HoRh2Pb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ho is bonded in a distorted body-centered cubic geometry to eight equivalent Rh and six equivalent Pb atoms. All Ho–Rh bond lengths are 2.92 Å. All Ho–Pb bond lengths are 3.37 Å. Rh is bonded in a distorted body-centered cubic geometry to four equivalent Ho and four equivalent Pb atoms. All Rh–Pb bond lengths are 2.92 Å. Pb is bonded in a 8-coordinate geometry to six equivalent Ho and eight equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoCuPb by Materials Project

HoCuPb is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ho is bonded to six equivalent Cu and six equivalent Pb atoms to form a mixture of edge and face-sharing HoCu6Pb6 cuboctahedra. All Ho–Cu bond lengths are 3.24 Å. All Ho–Pb bond lengths are 3.24 Å. Cu is bonded in a 3-coordinate geometry to six equivalent Ho and three equivalent Pb atoms. All Cu–Pb bond lengths are 2.65 Å. Pb is bonded in a 3-coordinate geometry to six equivalent Ho and three equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr3Pb by Materials Project

Zr3Pb is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded to eight Zr and four equivalent Pb atoms to form distorted ZrZr8Pb4 cuboctahedra that share corners with twelve equivalent ZrZr8Pb4 cuboctahedra, edges with eight equivalent ZrZr8Pb4 cuboctahedra, edges with eight equivalent PbZr12 cuboctahedra, faces with four equivalent PbZr12 cuboctahedra, and faces with ten equivalent ZrZr8Pb4 cuboctahedra. There are four shorter (3.11 Å) and four longer (3.27 Å) Zr–Zr bond lengths. All Zr–Pb bond lengths are 3.27 Å. In the second Zr site, Zr is bonded in a square co-planar geometry to eight equivalent Zr and four equivalent Pb atoms. All Zr–Pb bond lengths are 3.11 Å. Pb is bonded to twelve Zr atoms to form PbZr12 cuboctahedra that share corners with four equivalent PbZr12 cuboctahedra, edges with eight equivalent PbZr12 cuboctahedra, edges with sixteen equivalent ZrZr8Pb4 cuboctahedra, faces with four equivalent PbZr12 cuboctahedra, and faces with eight equivalent ZrZr8Pb4 cuboctahedra.

36 MATERIALS SCIENCE↗