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DOE OSTI2020

Materials Data on CaZrPd by Materials Project

CaZrPd is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ca is bonded in a body-centered cubic geometry to four equivalent Zr and four equivalent Pd atoms. All Ca–Zr bond lengths are 2.86 Å. All Ca–Pd bond lengths are 2.86 Å. Zr is bonded in a 10-coordinate geometry to four equivalent Ca and six equivalent Pd atoms. All Zr–Pd bond lengths are 3.31 Å. Pd is bonded to four equivalent Ca and six equivalent Zr atoms to form a mixture of distorted corner and face-sharing PdCa4Zr6 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BPd2Br by Materials Project

Pd2BBr crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded to four equivalent Pd2+ and four equivalent Br1- atoms to form edge-sharing PdPd4Br4 tetrahedra. All Pd–Pd bond lengths are 2.74 Å. All Pd–Br bond lengths are 2.74 Å. In the second Pd2+ site, Pd2+ is bonded in a 4-coordinate geometry to four equivalent Pd2+, four equivalent B3-, and six equivalent Br1- atoms. All Pd–B bond lengths are 2.74 Å. All Pd–Br bond lengths are 3.16 Å. B3- is bonded in a body-centered cubic geometry to four equivalent Pd2+ and four equivalent Br1- atoms. All B–Br bond lengths are 2.74 Å. Br1- is bonded in a 8-coordinate geometry to ten Pd2+ and four equivalent B3- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeGaPd2 by Materials Project

CePd2Ga crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ce is bonded in a 11-coordinate geometry to eight equivalent Pd and three equivalent Ga atoms. There are a spread of Ce–Pd bond distances ranging from 3.07–3.37 Å. There are a spread of Ce–Ga bond distances ranging from 3.09–3.20 Å. Pd is bonded in a 12-coordinate geometry to four equivalent Ce and three equivalent Ga atoms. There are two shorter (2.58 Å) and one longer (2.71 Å) Pd–Ga bond lengths. Ga is bonded in a 9-coordinate geometry to three equivalent Ce and six equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2H2Pd by Materials Project

Li2PdH2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Li is bonded in a 5-coordinate geometry to four equivalent Pd and five equivalent H atoms. All Li–Pd bond lengths are 2.68 Å. There are one shorter (1.96 Å) and four longer (2.21 Å) Li–H bond lengths. Pd is bonded in a 2-coordinate geometry to eight equivalent Li and two equivalent H atoms. Both Pd–H bond lengths are 1.69 Å. H is bonded to five equivalent Li and one Pd atom to form a mixture of distorted edge and corner-sharing HLi5Pd octahedra. The corner-sharing octahedra tilt angles range from 0–9°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Be5Pd by Materials Project

Be5Pd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Be sites. In the first Be site, Be is bonded to twelve equivalent Be and four equivalent Pd atoms to form distorted BeBe12Pd4 tetrahedra that share corners with twelve equivalent BeBe9Pd3 cuboctahedra, faces with twenty-eight equivalent BeBe9Pd3 cuboctahedra, and faces with twelve equivalent BeBe12Pd4 tetrahedra. All Be–Be bond lengths are 2.48 Å. All Be–Pd bond lengths are 2.59 Å. In the second Be site, Be is bonded to nine Be and three equivalent Pd atoms to form distorted BeBe9Pd3 cuboctahedra that share corners with eighteen equivalent BeBe9Pd3 cuboctahedra, corners with three equivalent BeBe12Pd4 tetrahedra, edges with six equivalent BeBe9Pd3 cuboctahedra, faces with eighteen equivalent BeBe9Pd3 cuboctahedra, and faces with seven equivalent BeBe12Pd4 tetrahedra. All Be–Be bond lengths are 2.12 Å. All Be–Pd bond lengths are 2.48 Å. Pd is bonded in a 12-coordinate geometry to sixteen Be atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoSbPd2 by Materials Project

HoPd2Sb 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 Sb atoms. All Ho–Pd bond lengths are 2.95 Å. All Ho–Sb bond lengths are 3.40 Å. Pd is bonded in a distorted body-centered cubic geometry to four equivalent Ho and four equivalent Sb atoms. All Pd–Sb bond lengths are 2.95 Å. Sb is bonded in a 8-coordinate geometry to six equivalent Ho and eight equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMgPd2 by Materials Project

LiMgPd2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. All Li–Pd bond lengths are 2.68 Å. Mg is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. All Mg–Pd bond lengths are 2.68 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba14Ir8(PdO11)3 by Materials Project

Ba14Pd3Ir8O33 crystallizes in the trigonal P321 space group. The structure is three-dimensional. there are eight inequivalent Ba2+ sites. In the first 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 2.67–2.92 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 2.66–2.90 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.62–3.22 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.08 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.63–3.08 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.40 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.61–3.05 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.37 Å. There are twelve inequivalent Ir4+ sites. In the first Ir4+ site, Ir4+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are three shorter (1.99 Å) and three longer (2.11 Å) Ir–O bond lengths. In the second Ir4+ site, Ir4+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are three shorter (2.05 Å) and three longer (2.07 Å) Ir–O bond lengths. In the third Ir4+ site, Ir4+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are three shorter (1.99 Å) and three longer (2.11 Å) Ir–O bond lengths. In the fourth Ir4+ site, Ir4+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. All Ir–O bond lengths are 2.05 Å. In the fifth Ir4+ site, Ir4+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are three shorter (2.00 Å) and three longer (2.11 Å) Ir–O bond lengths. In the sixth Ir4+ site, Ir4+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are three shorter (1.96 Å) and three longer (2.10 Å) Ir–O bond lengths. In the seventh Ir4+ site, Ir4+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are three shorter (1.99 Å) and three longer (2.10 Å) Ir–O bond lengths. In the eighth Ir4+ site, Ir4+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are three shorter (2.04 Å) and three longer (2.08 Å) Ir–O bond lengths. In the ninth Ir4+ site, Ir4+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are three shorter (1.99 Å) and three longer (2.11 Å) Ir–O bond lengths. In the tenth Ir4+ site, Ir4+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are three shorter (1.96 Å) and three longer (2.11 Å) Ir–O bond lengths. In the eleventh Ir4+ site, Ir4+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are three shorter (1.97 Å) and three longer (2.11 Å) Ir–O bond lengths. In the twelfth Ir4+ site, Ir4+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are three shorter (2.00 Å) and three longer (2.09 Å) Ir–O bond lengths. There are five inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.38 Å) and three longer (2.39 Å) Pd–O bond lengths. In the second Pd2+ site, Pd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.35 Å) and three longer (2.37 Å) Pd–O bond lengths. In the third Pd2+ site, Pd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.36 Å) and three longer (2.38 Å) Pd–O bond lengths. In the fourth Pd2+ site, Pd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.32 Å) and three longer (2.35 Å) Pd–O bond lengths. In the fifth Pd2+ site, Pd2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Pd–O bond lengths are 2.37 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ir4+, and one Pd2+ atom. In the second O2- site, O2- is bonded to four Ba2+ and two equivalent Ir4+ atoms to form distorted OBa4Ir2 octahedra that share corners with eight OBa4IrPd octahedra, edges with two equivalent OBa4Ir2 octahedra, and faces with two equivalent OBa4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 31–58°. In the third O2- site, O2- is bonded to four Ba2+ and two Ir4+ atoms to form a mixture of distorted corner and face-sharing OBa4Ir2 octahedra. The corner-sharing octahedral tilt angles are 33°. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to four Ba2+, one Ir4+, and one Pd2+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ir4+, and one Pd2+ atom. In the sixth O2- site, O2- is bonded to four Ba2+ and two Ir4+ atoms to form distorted OBa4Ir2 octahedra that share corners with six OBa4Ir2 octahedra, edges with two OBa4IrPd octahedra, and faces with four OBa4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 2–63°. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ir4+, and one Pd2+ atom. In the eighth O2- site, O2- is bonded to four Ba2+, one Ir4+, and one Pd2+ atom to form distorted OBa4IrPd octahedra that share corners with eight OBa4Ir2 octahedra, an edgeedge with one OBa4Ir2 octahedra, and faces with five OBa4IrPd octahedra. The corner-sharing octahedra tilt angles range from 2–62°. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir4+ atoms. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir4+ atoms. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+, one Ir4+, and one Pd2+ atom. In the twelfth O2- site, O2- is bonded to four Ba2+ and two Ir4+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 32–60°. In the thirteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir4+ atoms. In the fourteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ir4+, and one Pd2+ atom. In the fifteenth O2- site, O2- is bonded to four Ba2+, one Ir4+, and one Pd2+ atom to form distorted OBa4IrPd octahedra that share corners with eight OBa4Ir2 octahedra, an edgeedge with one OBa4Ir2 octahedra, and faces with five OBa4IrPd octahedra. The corner-sharing octahedra tilt angles range from 2–63°. In the sixteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ir4+, and one Pd2+ atom. In the seventeenth O2- site, O2- is bonded to four Ba2+ and two Ir4+ atoms to form distorted OBa4Ir2 octahedra that share corners with seven OBa4Ir2 octahedra, edges with two OBa4Ir2 octahedra, and faces with four OBa4IrPd octahedra. The corner-sharing octahedra tilt angles range from 2–62°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CePPd by Materials Project

CePdP is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ce is bonded to six equivalent Pd and six equivalent P atoms to form a mixture of edge and face-sharing CeP6Pd6 cuboctahedra. All Ce–Pd bond lengths are 3.13 Å. All Ce–P bond lengths are 3.13 Å. Pd is bonded in a 9-coordinate geometry to six equivalent Ce and three equivalent P atoms. All Pd–P bond lengths are 2.43 Å. P is bonded in a 9-coordinate geometry to six equivalent Ce and three equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiSnPd2 by Materials Project

LiPd2Sn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Pd and six equivalent Sn atoms. All Li–Pd bond lengths are 2.75 Å. All Li–Sn bond lengths are 3.18 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Sn atoms. All Pd–Sn bond lengths are 2.75 Å. Sn is bonded in a distorted body-centered cubic geometry to six equivalent Li and eight equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti3PdO by Materials Project

Ti3PdO crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a distorted bent 150 degrees geometry to four equivalent Pd and two equivalent O atoms. There are two shorter (2.71 Å) and two longer (3.18 Å) Ti–Pd bond lengths. Both Ti–O bond lengths are 2.05 Å. In the second Ti site, Ti is bonded in a linear geometry to four equivalent Pd and two equivalent O atoms. All Ti–Pd bond lengths are 2.86 Å. Both Ti–O bond lengths are 2.12 Å. Pd is bonded to twelve Ti atoms to form distorted PdTi12 cuboctahedra that share corners with twelve equivalent PdTi12 cuboctahedra, faces with six equivalent PdTi12 cuboctahedra, and faces with eight equivalent OTi6 octahedra. O is bonded to six Ti atoms to form OTi6 octahedra that share corners with six equivalent OTi6 octahedra and faces with eight equivalent PdTi12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–19°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgHgPd2 by Materials Project

Pd2AgHg is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pd is bonded in a body-centered cubic geometry to four equivalent Ag and four equivalent Hg atoms. All Pd–Ag bond lengths are 2.83 Å. All Pd–Hg bond lengths are 2.83 Å. Ag is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. Hg is bonded in a body-centered cubic geometry to eight equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMnPd2 by Materials Project

LiMnPd2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. All Li–Pd bond lengths are 2.66 Å. Mn is bonded in a distorted body-centered cubic geometry to eight equivalent Pd atoms. All Mn–Pd bond lengths are 2.66 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoInPd2 by Materials Project

Pd2HoIn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ho is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. All Ho–Pd bond lengths are 2.94 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Ho and four equivalent In atoms. All Pd–In bond lengths are 2.94 Å. In is bonded in a distorted body-centered cubic geometry to eight equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PuBiPd2 by Materials Project

PuPd2Bi is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pu is bonded in a body-centered cubic geometry to eight equivalent Pd and six equivalent Bi atoms. All Pu–Pd bond lengths are 3.00 Å. All Pu–Bi bond lengths are 3.46 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Pu and four equivalent Bi atoms. All Pd–Bi bond lengths are 3.00 Å. Bi is bonded in a distorted body-centered cubic geometry to six equivalent Pu and eight equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PuSbPd2 by Materials Project

PuPd2Sb is Heusler structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Pu is bonded in a distorted body-centered cubic geometry to eight equivalent Pd and six equivalent Sb atoms. There are four shorter (2.95 Å) and four longer (2.96 Å) Pu–Pd bond lengths. There are four shorter (3.41 Å) and two longer (3.42 Å) Pu–Sb bond lengths. Pd is bonded in a body-centered cubic geometry to four equivalent Pu and four equivalent Sb atoms. There are two shorter (2.95 Å) and two longer (2.96 Å) Pd–Sb bond lengths. Sb is bonded in a 8-coordinate geometry to six equivalent Pu and eight equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiTePd2 by Materials Project

LiPd2Te is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Pd and six equivalent Te atoms. All Li–Pd bond lengths are 2.80 Å. All Li–Te bond lengths are 3.23 Å. Pd is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Te atoms. All Pd–Te bond lengths are 2.80 Å. Te is bonded in a 8-coordinate geometry to six equivalent Li and eight equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiSbPd2 by Materials Project

LiPd2Sb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a distorted body-centered cubic geometry to eight equivalent Pd and six equivalent Sb atoms. All Li–Pd bond lengths are 2.76 Å. All Li–Sb bond lengths are 3.19 Å. Pd is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Sb atoms. All Pd–Sb bond lengths are 2.76 Å. Sb is bonded in a 8-coordinate geometry to six equivalent Li and eight equivalent Pd atoms.

36 MATERIALS SCIENCE↗