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DOE OSTI2020

Materials Data on KLaPdO3 by Materials Project

KLaPdO3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.04 Å. La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.66 Å. Pd2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Pd–O bond distances ranging from 2.03–2.10 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent K1+, two equivalent La3+, and one Pd2+ atom to form distorted OK3La2Pd octahedra that share corners with five equivalent OK2La3Pd octahedra and edges with eight OK3La2Pd octahedra. The corner-sharing octahedra tilt angles range from 6–8°. In the second O2- site, O2- is bonded to two equivalent K1+, three equivalent La3+, and one Pd2+ atom to form a mixture of distorted corner and edge-sharing OK2La3Pd octahedra. The corner-sharing octahedra tilt angles range from 6–8°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent K1+, two equivalent La3+, and two equivalent Pd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeSb6Pd by Materials Project

FePdSb6 is Skutterudite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Fe3+ is bonded to six Sb+0.83- atoms to form FeSb6 octahedra that share corners with two equivalent FeSb6 octahedra and corners with four equivalent PdSb6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Fe–Sb bond distances ranging from 2.53–2.57 Å. Pd2+ is bonded to six Sb+0.83- atoms to form PdSb6 octahedra that share corners with two equivalent PdSb6 octahedra and corners with four equivalent FeSb6 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Pd–Sb bond distances ranging from 2.66–2.71 Å. There are four inequivalent Sb+0.83- sites. In the first Sb+0.83- site, Sb+0.83- is bonded in a 2-coordinate geometry to two equivalent Fe3+ and two equivalent Sb+0.83- atoms. There are one shorter (2.92 Å) and one longer (3.03 Å) Sb–Sb bond lengths. In the second Sb+0.83- site, Sb+0.83- is bonded in a 2-coordinate geometry to two equivalent Pd2+ and two equivalent Sb+0.83- atoms. In the third Sb+0.83- site, Sb+0.83- is bonded in a 2-coordinate geometry to one Fe3+ and one Pd2+ atom. In the fourth Sb+0.83- site, Sb+0.83- is bonded in a 2-coordinate geometry to one Fe3+ and one Pd2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Si4Te2H44Pd(C8Cl)2 by Materials Project

PdSi4H44Te2(C8Cl)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four PdSi4H44Te2(C8Cl)2 clusters. Pd2+ is bonded in a distorted square co-planar geometry to two equivalent Te2- and two equivalent Cl1- atoms. Both Pd–Te bond lengths are 2.66 Å. Both Pd–Cl bond lengths are 2.35 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four C+3.50- atoms. There is three shorter (1.88 Å) and one longer (1.91 Å) Si–C bond length. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four C+3.50- atoms. There is three shorter (1.88 Å) and one longer (1.90 Å) Si–C bond length. There are eight inequivalent C+3.50- sites. In the first C+3.50- site, C+3.50- is bonded to one Si4+, two H1+, and one Te2- atom to form distorted corner-sharing CSiTeH2 tetrahedra. Both C–H bond lengths are 1.10 Å. The C–Te bond length is 2.17 Å. In the second C+3.50- site, C+3.50- is bonded to one Si4+, two H1+, and one Te2- atom to form distorted corner-sharing CSiTeH2 tetrahedra. Both C–H bond lengths are 1.10 Å. The C–Te bond length is 2.17 Å. In the third C+3.50- site, C+3.50- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the fourth C+3.50- site, C+3.50- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the fifth C+3.50- site, C+3.50- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the sixth C+3.50- site, C+3.50- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the seventh C+3.50- site, C+3.50- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the eighth C+3.50- site, C+3.50- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. There are twenty-two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+3.50- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+3.50- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+3.50- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.50- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.50- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.50- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+3.50- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.50- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.50- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.50- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C+3.50- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.50- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.50- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.50- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.50- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.50- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.50- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.50- atom. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.50- atom. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.50- atom. In the twenty-first H1+ site, H1+ is bonded in a single-bond geometry to one C+3.50- atom. In the twenty-second H1+ site, H1+ is bonded in a single-bond geometry to one C+3.50- atom. Te2- is bonded in a 3-coordinate geometry to one Pd2+ and two C+3.50- atoms. Cl1- is bonded in a single-bond geometry to one Pd2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2Pd3Se8 by Materials Project

Ta2Pd3Se8 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Ta5+ is bonded to six Se2- atoms to form distorted TaSe6 pentagonal pyramids that share corners with two equivalent PdSe5 square pyramids, edges with two equivalent TaSe6 pentagonal pyramids, and edges with two equivalent PdSe5 square pyramids. There are a spread of Ta–Se bond distances ranging from 2.57–2.65 Å. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded to five Se2- atoms to form PdSe5 square pyramids that share corners with two equivalent TaSe6 pentagonal pyramids, edges with two equivalent TaSe6 pentagonal pyramids, and edges with two equivalent PdSe5 square pyramids. There are four shorter (2.50 Å) and one longer (2.70 Å) Pd–Se bond lengths. In the second Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four Se2- atoms. All Pd–Se bond lengths are 2.47 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent Pd2+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent Pd2+ atoms. In the third Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ta5+ and two Pd2+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Pd2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb2Pd3Se8 by Materials Project

Nb2Pd3Se8 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Nb5+ is bonded to six Se2- atoms to form distorted NbSe6 pentagonal pyramids that share corners with two equivalent PdSe5 square pyramids, edges with two equivalent NbSe6 pentagonal pyramids, and edges with two equivalent PdSe5 square pyramids. There are a spread of Nb–Se bond distances ranging from 2.57–2.65 Å. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four Se2- atoms. There are two shorter (2.47 Å) and two longer (2.49 Å) Pd–Se bond lengths. In the second Pd2+ site, Pd2+ is bonded to five Se2- atoms to form PdSe5 square pyramids that share corners with two equivalent NbSe6 pentagonal pyramids, edges with two equivalent NbSe6 pentagonal pyramids, and edges with two equivalent PdSe5 square pyramids. There are four shorter (2.50 Å) and one longer (2.65 Å) Pd–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Nb5+ and one Pd2+ atom. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Nb5+ and two Pd2+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to one Nb5+ and two equivalent Pd2+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to one Nb5+ and two equivalent Pd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KEuPdO3 by Materials Project

KEuPdO3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.66–3.08 Å. Eu3+ is bonded to seven O2- atoms to form distorted edge-sharing EuO7 hexagonal pyramids. There are a spread of Eu–O bond distances ranging from 2.30–2.59 Å. Pd2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Pd–O bond distances ranging from 2.01–2.09 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent K1+, three equivalent Eu3+, and one Pd2+ atom to form distorted OK2Eu3Pd octahedra that share corners with five equivalent OK3Eu2Pd octahedra and edges with eight OK2Eu3Pd octahedra. The corner-sharing octahedra tilt angles range from 6–8°. In the second O2- site, O2- is bonded to three equivalent K1+, two equivalent Eu3+, and one Pd2+ atom to form a mixture of distorted edge and corner-sharing OK3Eu2Pd octahedra. The corner-sharing octahedra tilt angles range from 6–8°. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, two equivalent Eu3+, and two equivalent Pd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KSmPdO3 by Materials Project

KSmPdO3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.65–3.04 Å. Sm3+ is bonded to seven O2- atoms to form distorted edge-sharing SmO7 hexagonal pyramids. There are a spread of Sm–O bond distances ranging from 2.31–2.58 Å. Pd2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Pd–O bond distances ranging from 2.00–2.10 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent K1+, three equivalent Sm3+, and one Pd2+ atom to form distorted OK2Sm3Pd octahedra that share corners with five equivalent OK3Sm2Pd octahedra and edges with eight OK2Sm3Pd octahedra. The corner-sharing octahedra tilt angles range from 8–10°. In the second O2- site, O2- is bonded to three equivalent K1+, two equivalent Sm3+, and one Pd2+ atom to form a mixture of distorted edge and corner-sharing OK3Sm2Pd octahedra. The corner-sharing octahedra tilt angles range from 8–10°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent K1+, two equivalent Sm3+, and two equivalent Pd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KPrPdO3 by Materials Project

KPrPdO3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.69–3.03 Å. Pr3+ is bonded to seven O2- atoms to form distorted edge-sharing PrO7 hexagonal pyramids. There are a spread of Pr–O bond distances ranging from 2.38–2.62 Å. Pd2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Pd–O bond distances ranging from 2.01–2.10 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent K1+, three equivalent Pr3+, and one Pd2+ atom to form distorted OK2Pr3Pd octahedra that share corners with five equivalent OK3Pr2Pd octahedra and edges with eight OK2Pr3Pd octahedra. The corner-sharing octahedra tilt angles range from 7–8°. In the second O2- site, O2- is bonded to three equivalent K1+, two equivalent Pr3+, and one Pd2+ atom to form a mixture of distorted edge and corner-sharing OK3Pr2Pd octahedra. The corner-sharing octahedra tilt angles range from 7–8°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent K1+, two equivalent Pr3+, and two equivalent Pd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSiPd by Materials Project

BaPdSi crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Ba2+ is bonded in a 5-coordinate geometry to one Pd2+ and four equivalent Si4- atoms. The Ba–Pd bond length is 3.19 Å. There are one shorter (3.37 Å) and three longer (3.52 Å) Ba–Si bond lengths. Pd2+ is bonded to one Ba2+ and three equivalent Si4- atoms to form distorted corner-sharing PdBaSi3 trigonal pyramids. All Pd–Si bond lengths are 2.42 Å. Si4- is bonded in a 3-coordinate geometry to four equivalent Ba2+ and three equivalent Pd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbSiPd by Materials Project

NbPdSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Nb2+ is bonded to five equivalent Si4- atoms to form distorted NbSi5 trigonal bipyramids that share corners with eight equivalent PdSi4 tetrahedra, corners with eight equivalent NbSi5 trigonal bipyramids, edges with six equivalent PdSi4 tetrahedra, and edges with six equivalent NbSi5 trigonal bipyramids. There are a spread of Nb–Si bond distances ranging from 2.70–2.78 Å. Pd2+ is bonded to four equivalent Si4- atoms to form PdSi4 tetrahedra that share corners with eight equivalent PdSi4 tetrahedra, corners with eight equivalent NbSi5 trigonal bipyramids, edges with two equivalent PdSi4 tetrahedra, and edges with six equivalent NbSi5 trigonal bipyramids. There are three shorter (2.44 Å) and one longer (2.52 Å) Pd–Si bond lengths. Si4- is bonded in a 9-coordinate geometry to five equivalent Nb2+ and four equivalent Pd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiSiPd by Materials Project

PdTiSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ti2+ is bonded to five equivalent Si4- atoms to form distorted TiSi5 trigonal bipyramids that share corners with eight equivalent PdSi4 tetrahedra, corners with eight equivalent TiSi5 trigonal bipyramids, edges with six equivalent PdSi4 tetrahedra, and edges with six equivalent TiSi5 trigonal bipyramids. There are a spread of Ti–Si bond distances ranging from 2.65–2.76 Å. Pd2+ is bonded to four equivalent Si4- atoms to form PdSi4 tetrahedra that share corners with eight equivalent PdSi4 tetrahedra, corners with eight equivalent TiSi5 trigonal bipyramids, edges with two equivalent PdSi4 tetrahedra, and edges with six equivalent TiSi5 trigonal bipyramids. There are a spread of Pd–Si bond distances ranging from 2.43–2.54 Å. Si4- is bonded in a 9-coordinate geometry to five equivalent Ti2+ and four equivalent Pd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrSiPd by Materials Project

ZrPdSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zr2+ is bonded to five equivalent Si4- atoms to form distorted ZrSi5 trigonal bipyramids that share corners with eight equivalent PdSi4 tetrahedra, corners with eight equivalent ZrSi5 trigonal bipyramids, edges with six equivalent PdSi4 tetrahedra, and edges with six equivalent ZrSi5 trigonal bipyramids. There are a spread of Zr–Si bond distances ranging from 2.78–2.85 Å. Pd2+ is bonded to four equivalent Si4- atoms to form PdSi4 tetrahedra that share corners with eight equivalent PdSi4 tetrahedra, corners with eight equivalent ZrSi5 trigonal bipyramids, edges with two equivalent PdSi4 tetrahedra, and edges with six equivalent ZrSi5 trigonal bipyramids. There are a spread of Pd–Si bond distances ranging from 2.49–2.58 Å. Si4- is bonded in a 9-coordinate geometry to five equivalent Zr2+ and four equivalent Pd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3H5Pd by Materials Project

K3PdH5 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a linear geometry to two equivalent H1- atoms. Both K–H bond lengths are 2.94 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight H1- atoms. There are a spread of K–H bond distances ranging from 2.71–2.87 Å. Pd2+ is bonded in a square co-planar geometry to four equivalent H1- atoms. All Pd–H bond lengths are 1.66 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to six K1+ atoms to form corner-sharing HK6 octahedra. The corner-sharing octahedra tilt angles range from 0–31°. In the second H1- site, H1- is bonded in a rectangular see-saw-like geometry to three equivalent K1+ and one Pd2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3H5Pd by Materials Project

Cs3PdH5 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a linear geometry to two equivalent H1- atoms. Both Cs–H bond lengths are 3.16 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight H1- atoms. There are a spread of Cs–H bond distances ranging from 3.05–3.23 Å. Pd2+ is bonded in a square co-planar geometry to four equivalent H1- atoms. All Pd–H bond lengths are 1.67 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to six Cs1+ atoms to form corner-sharing HCs6 octahedra. The corner-sharing octahedra tilt angles range from 0–30°. In the second H1- site, H1- is bonded in a rectangular see-saw-like geometry to three equivalent Cs1+ and one Pd2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3H5Pd by Materials Project

Rb3PdH5 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a linear geometry to two equivalent H1- atoms. Both Rb–H bond lengths are 3.05 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight H1- atoms. There are a spread of Rb–H bond distances ranging from 2.86–3.04 Å. Pd2+ is bonded in a square co-planar geometry to four equivalent H1- atoms. All Pd–H bond lengths are 1.67 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to six Rb1+ atoms to form corner-sharing HRb6 octahedra. The corner-sharing octahedra tilt angles range from 0–30°. In the second H1- site, H1- is bonded in a rectangular see-saw-like geometry to three equivalent Rb1+ and one Pd2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3PdF5 by Materials Project

Cs3PdF5 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Cs–F bond distances ranging from 2.96–3.19 Å. In the second Cs1+ site, Cs1+ is bonded in a distorted q6 geometry to ten F1- atoms. There are two shorter (3.40 Å) and eight longer (3.46 Å) Cs–F bond lengths. Pd2+ is bonded in a square co-planar geometry to four equivalent F1- atoms. All Pd–F bond lengths are 2.00 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to six Cs1+ atoms to form corner-sharing FCs6 octahedra. The corner-sharing octahedra tilt angles range from 0–32°. In the second F1- site, F1- is bonded in a 1-coordinate geometry to five Cs1+ and one Pd2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4PdO7 by Materials Project

La4PdO7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–3.00 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.79 Å. Pd2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.05 Å) and two longer (2.06 Å) Pd–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four La3+ atoms to form OLa4 tetrahedra that share corners with seven equivalent OLa5Pd octahedra, corners with six OLa4 tetrahedra, an edgeedge with one OLa5Pd octahedra, and edges with four OLa4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–73°. In the second O2- site, O2- is bonded to five La3+ and one Pd2+ atom to form distorted OLa5Pd octahedra that share a cornercorner with one OLa5Pd octahedra, corners with eleven OLa4 tetrahedra, edges with four equivalent OLa5Pd octahedra, and edges with four OLa4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to four La3+ atoms to form OLa4 tetrahedra that share corners with four equivalent OLa5Pd octahedra, corners with six OLa4 tetrahedra, edges with three equivalent OLa5Pd octahedra, and edges with three OLa4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–62°. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four La3+ and two equivalent Pd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2PdS2 by Materials Project

Na2PdS2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five S2- atoms to form distorted corner-sharing NaS5 trigonal bipyramids. There are a spread of Na–S bond distances ranging from 2.84–3.00 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Na–S bond distances ranging from 2.96–3.30 Å. Pd2+ is bonded in a square co-planar geometry to four S2- atoms. There are two shorter (2.38 Å) and two longer (2.39 Å) Pd–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to five Na1+ and two equivalent Pd2+ atoms. In the second S2- site, S2- is bonded in a 7-coordinate geometry to six Na1+ and two equivalent Pd2+ atoms.

36 MATERIALS SCIENCE↗