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DOE OSTI2020

Materials Data on Pd(SN)4 by Materials Project

Pd(NS)4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight Pd(NS)4 clusters. Pd4+ is bonded in an L-shaped geometry to two S2- atoms. Both Pd–S bond lengths are 2.25 Å. There are four inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.62 Å) and one longer (1.63 Å) N–S bond length. In the second N1+ site, N1+ is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.55 Å. In the third N1+ site, N1+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.62 Å) and one longer (1.63 Å) N–S bond length. In the fourth N1+ site, N1+ is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.54 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a bent 120 degrees geometry to two N1+ atoms. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to two N1+ atoms. In the third S2- site, S2- is bonded in a water-like geometry to one Pd4+ and one N1+ atom. In the fourth S2- site, S2- is bonded in a water-like geometry to one Pd4+ and one N1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pd(SN)4 by Materials Project

Pd(NS)4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four Pd(NS)4 clusters. Pd4+ is bonded in an L-shaped geometry to two S2- atoms. There are one shorter (2.24 Å) and one longer (2.25 Å) Pd–S bond lengths. There are four inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a bent 120 degrees geometry to two S2- atoms. Both N–S bond lengths are 1.62 Å. In the second N1+ site, N1+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.62 Å) and one longer (1.63 Å) N–S bond length. In the third N1+ site, N1+ is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.54 Å. In the fourth N1+ site, N1+ is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.54 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one Pd4+ and one N1+ atom. In the second S2- site, S2- is bonded in a water-like geometry to one Pd4+ and one N1+ atom. In the third S2- site, S2- is bonded in a bent 120 degrees geometry to two N1+ atoms. In the fourth S2- site, S2- is bonded in a bent 120 degrees geometry to two N1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu(SnPd)2 by Materials Project

Eu(PdSn)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Eu is bonded in a 12-coordinate geometry to eight Pd and eight Sn atoms. There are four shorter (3.53 Å) and four longer (3.58 Å) Eu–Pd bond lengths. There are four shorter (3.59 Å) and four longer (3.60 Å) Eu–Sn bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to four equivalent Eu and five Sn atoms. There are one shorter (2.65 Å) and four longer (2.74 Å) Pd–Sn bond lengths. In the second Pd site, Pd is bonded in a 4-coordinate geometry to four equivalent Eu and four equivalent Sn atoms. All Pd–Sn bond lengths are 2.68 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to four equivalent Eu and four equivalent Pd atoms. In the second Sn site, Sn is bonded in a 5-coordinate geometry to four equivalent Eu and five Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce(SnPd)2 by Materials Project

Ce(PdSn)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to eight Pd and eight Sn atoms. There are four shorter (3.46 Å) and four longer (3.54 Å) Ce–Pd bond lengths. There are four shorter (3.49 Å) and four longer (3.56 Å) Ce–Sn bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 4-coordinate geometry to four equivalent Ce and four equivalent Sn atoms. All Pd–Sn bond lengths are 2.67 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to four equivalent Ce and five Sn atoms. There are one shorter (2.60 Å) and four longer (2.68 Å) Pd–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to four equivalent Ce and four equivalent Pd atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to four equivalent Ce and five Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr3(Sn3Pd2)2 by Materials Project

Pr3(Pd2Sn3)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded in a 6-coordinate geometry to six Pd and nine Sn atoms. There are a spread of Pr–Pd bond distances ranging from 3.49–3.67 Å. There are a spread of Pr–Sn bond distances ranging from 3.41–3.74 Å. In the second Pr site, Pr is bonded in a 6-coordinate geometry to six Pd and nine Sn atoms. There are a spread of Pr–Pd bond distances ranging from 3.44–3.54 Å. There are a spread of Pr–Sn bond distances ranging from 3.45–3.76 Å. In the third Pr site, Pr is bonded in a 12-coordinate geometry to six Pd and nine Sn atoms. There are a spread of Pr–Pd bond distances ranging from 3.35–3.62 Å. There are a spread of Pr–Sn bond distances ranging from 3.29–3.73 Å. There are four inequivalent Pd sites. In the first Pd site, Pd is bonded in a 10-coordinate geometry to five Pr and five Sn atoms. There are a spread of Pd–Sn bond distances ranging from 2.65–2.88 Å. In the second Pd site, Pd is bonded in a 10-coordinate geometry to five Pr and five Sn atoms. There are a spread of Pd–Sn bond distances ranging from 2.62–2.77 Å. In the third Pd site, Pd is bonded in a 9-coordinate geometry to four Pr and five Sn atoms. There are a spread of Pd–Sn bond distances ranging from 2.61–2.75 Å. In the fourth Pd site, Pd is bonded in a 9-coordinate geometry to four Pr and five Sn atoms. There are a spread of Pd–Sn bond distances ranging from 2.68–2.78 Å. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded in a 3-coordinate geometry to four Pr, three Pd, and one Sn atom. The Sn–Sn bond length is 3.07 Å. In the second Sn site, Sn is bonded in a 4-coordinate geometry to four Pr and four Pd atoms. In the third Sn site, Sn is bonded in a 4-coordinate geometry to four Pr and four Pd atoms. In the fourth Sn site, Sn is bonded in a 3-coordinate geometry to six Pr and three Pd atoms. In the fifth Sn site, Sn is bonded in a distorted trigonal planar geometry to five Pr and three Pd atoms. In the sixth Sn site, Sn is bonded in a 2-coordinate geometry to four Pr, three equivalent Pd, and one Sn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Critical evaluation and thermodynamic modeling of the Pd–Sn system

The single crystalline material PdSn 4 , a homologue of the Dirac nodal arc semimetal PtSn 4 , is a promising candidate to search for new topological states with fascinating quantum physical properties. In the present work, the thermochemistry and phase diagram information of the Pd–Sn system published in the literature was collected and critically reviewed, two thermodynamic reassessments of the Pd–Sn system were carried out in the frame of the CALPHAD approach to optimize the Gibbs free energy of each phase presented in the system. The liquid phase was described using respectively the Bragg-Williams random mixing model and the associate solution model. All the reliable thermodynamic property and phase equilibria data can be generally described using the presently obtained thermodynamic descriptions of the Pd–Sn system. Issues related to the further improvement of the thermodynamic descriptions of the Pd–Sn system are discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3(Sn3Pd2)2 by Materials Project

La3Pd4Sn6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded in a 6-coordinate geometry to six Pd and nine Sn atoms. There are a spread of La–Pd bond distances ranging from 3.46–3.56 Å. There are a spread of La–Sn bond distances ranging from 3.50–3.74 Å. In the second La site, La is bonded in a 12-coordinate geometry to six Pd and nine Sn atoms. There are a spread of La–Pd bond distances ranging from 3.37–3.62 Å. There are a spread of La–Sn bond distances ranging from 3.32–3.72 Å. In the third La site, La is bonded in a 6-coordinate geometry to six Pd and nine Sn atoms. There are a spread of La–Pd bond distances ranging from 3.52–3.70 Å. There are a spread of La–Sn bond distances ranging from 3.42–3.79 Å. There are four inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to four La and five Sn atoms. There are a spread of Pd–Sn bond distances ranging from 2.63–2.78 Å. In the second Pd site, Pd is bonded in a 10-coordinate geometry to five La and five Sn atoms. There are a spread of Pd–Sn bond distances ranging from 2.67–2.91 Å. In the third Pd site, Pd is bonded in a 10-coordinate geometry to five La and five Sn atoms. There are a spread of Pd–Sn bond distances ranging from 2.64–2.78 Å. In the fourth Pd site, Pd is bonded in a 9-coordinate geometry to four La and five Sn atoms. There are a spread of Pd–Sn bond distances ranging from 2.69–2.79 Å. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to four La and four Pd atoms. In the second Sn site, Sn is bonded in a 2-coordinate geometry to four La, three equivalent Pd, and three Sn atoms. There are one shorter (3.08 Å) and two longer (3.35 Å) Sn–Sn bond lengths. In the third Sn site, Sn is bonded in a 4-coordinate geometry to four La and four Pd atoms. In the fourth Sn site, Sn is bonded in a 3-coordinate geometry to four La, three Pd, and one Sn atom. In the fifth Sn site, Sn is bonded in a 3-coordinate geometry to six La and three Pd atoms. In the sixth Sn site, Sn is bonded in a 3-coordinate geometry to five La, three Pd, and two equivalent Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn3Pd by Materials Project

PdSn3 crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two PdSn3 sheets oriented in the (0, 1, 0) direction. Pd is bonded in a 9-coordinate geometry to eight Sn atoms. There are a spread of Pd–Sn bond distances ranging from 2.83–2.89 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to four equivalent Pd and one Sn atom. The Sn–Sn bond length is 3.00 Å. In the second Sn site, Sn is bonded in a 2-coordinate geometry to two equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn13Pd20 by Materials Project

Pd20Sn13 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are twenty-two inequivalent Pd sites. In the first Pd site, Pd is bonded to six Pd and six Sn atoms to form a mixture of distorted face and corner-sharing PdSn6Pd6 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.87–3.02 Å. There are a spread of Pd–Sn bond distances ranging from 2.81–2.99 Å. In the second Pd site, Pd is bonded to six Pd and six Sn atoms to form a mixture of distorted face and corner-sharing PdSn6Pd6 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.89–3.00 Å. There are a spread of Pd–Sn bond distances ranging from 2.81–2.95 Å. In the third Pd site, Pd is bonded to six Pd and six Sn atoms to form a mixture of distorted face and corner-sharing PdSn6Pd6 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.84–2.99 Å. There are a spread of Pd–Sn bond distances ranging from 2.80–2.96 Å. In the fourth Pd site, Pd is bonded in a 11-coordinate geometry to five Pd and six Sn atoms. There are a spread of Pd–Pd bond distances ranging from 2.83–3.03 Å. There are a spread of Pd–Sn bond distances ranging from 2.69–2.96 Å. In the fifth Pd site, Pd is bonded in a 5-coordinate geometry to six Pd and five Sn atoms. There are a spread of Pd–Pd bond distances ranging from 2.83–3.02 Å. There are a spread of Pd–Sn bond distances ranging from 2.68–2.97 Å. In the sixth Pd site, Pd is bonded in a 6-coordinate geometry to five Pd and six Sn atoms. There are a spread of Pd–Pd bond distances ranging from 2.86–3.08 Å. There are a spread of Pd–Sn bond distances ranging from 2.71–2.98 Å. In the seventh Pd site, Pd is bonded in a 6-coordinate geometry to five Pd and six Sn atoms. There are a spread of Pd–Pd bond distances ranging from 2.89–3.04 Å. There are a spread of Pd–Sn bond distances ranging from 2.69–2.95 Å. In the eighth Pd site, Pd is bonded in a 6-coordinate geometry to five Pd and six Sn atoms. There are a spread of Pd–Pd bond distances ranging from 2.88–3.02 Å. There are a spread of Pd–Sn bond distances ranging from 2.70–2.98 Å. In the ninth Pd site, Pd is bonded in a 5-coordinate geometry to six Pd and five Sn atoms. There are a spread of Pd–Pd bond distances ranging from 2.82–3.03 Å. There are a spread of Pd–Sn bond distances ranging from 2.67–2.90 Å. In the tenth Pd site, Pd is bonded in a 3-coordinate geometry to seven Pd and six Sn atoms. There are a spread of Pd–Pd bond distances ranging from 2.85–3.04 Å. There are a spread of Pd–Sn bond distances ranging from 2.78–3.29 Å. In the eleventh Pd site, Pd is bonded in a 4-coordinate geometry to six Pd and seven Sn atoms. There are one shorter (2.89 Å) and one longer (3.03 Å) Pd–Pd bond lengths. There are a spread of Pd–Sn bond distances ranging from 2.78–3.37 Å. In the twelfth Pd site, Pd is bonded in a 4-coordinate geometry to six Pd and seven Sn atoms. There are one shorter (2.87 Å) and one longer (2.97 Å) Pd–Pd bond lengths. There are a spread of Pd–Sn bond distances ranging from 2.82–3.38 Å. In the thirteenth Pd site, Pd is bonded in a 12-coordinate geometry to six Pd and six Sn atoms. There are two shorter (2.88 Å) and two longer (3.00 Å) Pd–Pd bond lengths. There are a spread of Pd–Sn bond distances ranging from 2.77–2.92 Å. In the fourteenth Pd site, Pd is bonded in a 12-coordinate geometry to six Pd and six Sn atoms. There are a spread of Pd–Pd bond distances ranging from 2.83–3.02 Å. There are a spread of Pd–Sn bond distances ranging from 2.78–2.96 Å. In the fifteenth Pd site, Pd is bonded in a 5-coordinate geometry to six Pd and five Sn atoms. There are one shorter (2.86 Å) and one longer (2.98 Å) Pd–Pd bond lengths. There are a spread of Pd–Sn bond distances ranging from 2.68–2.85 Å. In the sixteenth Pd site, Pd is bonded in a 6-coordinate geometry to five Pd and six Sn atoms. The Pd–Pd bond length is 2.98 Å. There are a spread of Pd–Sn bond distances ranging from 2.71–2.93 Å. In the seventeenth Pd site, Pd is bonded in a 6-coordinate geometry to five Pd and six Sn atoms. The Pd–Pd bond length is 2.97 Å. There are a spread of Pd–Sn bond distances ranging from 2.69–2.94 Å. In the eighteenth Pd site, Pd is bonded in a 12-coordinate geometry to six Pd and six Sn atoms. There are a spread of Pd–Sn bond distances ranging from 2.77–2.88 Å. In the nineteenth Pd site, Pd is bonded in a 12-coordinate geometry to six Pd and six Sn atoms. There are a spread of Pd–Sn bond distances ranging from 2.78–2.92 Å. In the twentieth Pd site, Pd is bonded to six Pd and six Sn atoms to form a mixture of distorted face and corner-sharing PdSn6Pd6 cuboctahedra. There are a spread of Pd–Sn bond distances ranging from 2.83–2.96 Å. In the twenty-first Pd site, Pd is bonded to six Pd and six Sn atoms to form a mixture of distorted face and corner-sharing PdSn6Pd6 cuboctahedra. There are a spread of Pd–Sn bond distances ranging from 2.80–2.99 Å. In the twenty-second Pd site, Pd is bonded in a 12-coordinate geometry to eight Pd and six Sn atoms. There are a spread of Pd–Sn bond distances ranging from 3.19–3.25 Å. There are thirteen inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to nine Pd atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to nine Pd atoms. In the third Sn site, Sn is bonded in a 10-coordinate geometry to ten Pd atoms. In the fourth Sn site, Sn is bonded in a 8-coordinate geometry to nine Pd atoms. In the fifth Sn site, Sn is bonded in a 10-coordinate geometry to ten Pd atoms. In the sixth Sn site, Sn is bonded in a 9-coordinate geometry to nine Pd atoms. In the seventh Sn site, Sn is bonded in a 10-coordinate geometry to ten Pd atoms. In the eighth Sn site, Sn is bonded in a 10-coordinate geometry to ten Pd atoms. In the ninth Sn site, Sn is bonded in a 10-coordinate geometry to ten Pd atoms. In the tenth Sn site, Sn is bonded in a 7-coordinate geometry to nine Pd atoms. In the eleventh Sn site, Sn is bonded in a 7-coordinate geometry to eight Pd atoms. In the twelfth Sn site, Sn is bonded in a 7-coordinate geometry to eight Pd atoms. In the thirteenth Sn site, Sn is bonded in a distorted body-centered cubic geometry to eight Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb2Sn5Pd3 by Materials Project

Yb2Pd3Sn5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 1-coordinate geometry to five Pd and eight Sn atoms. There are a spread of Yb–Pd bond distances ranging from 2.92–3.38 Å. There are a spread of Yb–Sn bond distances ranging from 3.20–3.44 Å. In the second Yb site, Yb is bonded in a 8-coordinate geometry to two equivalent Pd and six Sn atoms. Both Yb–Pd bond lengths are 3.29 Å. There are four shorter (3.24 Å) and two longer (3.27 Å) Yb–Sn bond lengths. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to three Yb and six Sn atoms. There are a spread of Pd–Sn bond distances ranging from 2.74–2.94 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to four equivalent Yb and five Sn atoms. There are a spread of Pd–Sn bond distances ranging from 2.69–2.83 Å. In the third Pd site, Pd is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Pd–Sn bond distances ranging from 2.76–2.91 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 6-coordinate geometry to two equivalent Yb and four Pd atoms. In the second Sn site, Sn is bonded in a 5-coordinate geometry to two equivalent Yb, three equivalent Pd, and one Sn atom. The Sn–Sn bond length is 3.10 Å. In the third Sn site, Sn is bonded in a 12-coordinate geometry to four equivalent Yb and four Pd atoms. In the fourth Sn site, Sn is bonded in a 4-coordinate geometry to two equivalent Yb and four Pd atoms. In the fifth Sn site, Sn is bonded in a 3-coordinate geometry to four Yb, three Pd, and one Sn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VSnPd by Materials Project

SnPdV is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. V is bonded to four equivalent Pd and six equivalent Sn atoms to form a mixture of distorted face and corner-sharing VSn6Pd4 tetrahedra. All V–Pd bond lengths are 2.67 Å. All V–Sn bond lengths are 3.08 Å. Pd is bonded in a body-centered cubic geometry to four equivalent V and four equivalent Sn atoms. All Pd–Sn bond lengths are 2.67 Å. Sn is bonded in a 4-coordinate geometry to six equivalent V and four equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiSnPd by Materials Project

TiPdSn is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ti is bonded to four equivalent Pd and six equivalent Sn atoms to form a mixture of distorted face and corner-sharing TiSn6Pd4 tetrahedra. All Ti–Pd bond lengths are 2.69 Å. All Ti–Sn bond lengths are 3.11 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Ti and four equivalent Sn atoms. All Pd–Sn bond lengths are 2.69 Å. Sn is bonded in a 4-coordinate geometry to six equivalent Ti and four equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn9Pd13 by Materials Project

Pd13Sn9 crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. there are eight inequivalent Pd sites. In the first Pd site, Pd is bonded in a 12-coordinate geometry to six Pd and six Sn atoms. There are a spread of Pd–Pd bond distances ranging from 2.86–3.05 Å. There are a spread of Pd–Sn bond distances ranging from 2.79–2.90 Å. In the second Pd site, Pd is bonded in a 6-coordinate geometry to five Pd and six Sn atoms. There are a spread of Pd–Pd bond distances ranging from 2.88–3.06 Å. There are a spread of Pd–Sn bond distances ranging from 2.71–2.94 Å. In the third Pd site, Pd is bonded in a 12-coordinate geometry to six Pd and six Sn atoms. There are two shorter (2.86 Å) and two longer (3.01 Å) Pd–Pd bond lengths. There are a spread of Pd–Sn bond distances ranging from 2.78–2.93 Å. In the fourth Pd site, Pd is bonded to six Pd and six Sn atoms to form a mixture of distorted face and corner-sharing PdSn6Pd6 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.91–2.99 Å. There are a spread of Pd–Sn bond distances ranging from 2.82–2.99 Å. In the fifth Pd site, Pd is bonded in a 6-coordinate geometry to five Pd and six Sn atoms. There are one shorter (2.89 Å) and one longer (3.06 Å) Pd–Pd bond lengths. There are a spread of Pd–Sn bond distances ranging from 2.69–2.93 Å. In the sixth Pd site, Pd is bonded to six Pd and six Sn atoms to form a mixture of distorted face and corner-sharing PdSn6Pd6 cuboctahedra. Both Pd–Pd bond lengths are 2.98 Å. There are a spread of Pd–Sn bond distances ranging from 2.82–3.00 Å. In the seventh Pd site, Pd is bonded in a 6-coordinate geometry to five Pd and six Sn atoms. There are one shorter (2.89 Å) and one longer (3.03 Å) Pd–Pd bond lengths. There are a spread of Pd–Sn bond distances ranging from 2.69–2.90 Å. In the eighth Pd site, Pd is bonded in a 4-coordinate geometry to six Pd and seven Sn atoms. There are a spread of Pd–Sn bond distances ranging from 2.80–3.33 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 7-coordinate geometry to eight Pd atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to nine Pd atoms. In the third Sn site, Sn is bonded in a distorted body-centered cubic geometry to eight Pd atoms. In the fourth Sn site, Sn is bonded in a 9-coordinate geometry to nine Pd atoms. In the fifth Sn site, Sn is bonded in a 10-coordinate geometry to ten Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li(Sn3Pd)2 by Materials Project

Li(PdSn3)2 is Khatyrkite-derived structured and crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Li is bonded in a distorted q6 geometry to two equivalent Pd and eight equivalent Sn atoms. Both Li–Pd bond lengths are 2.85 Å. All Li–Sn bond lengths are 2.99 Å. Pd is bonded in a 9-coordinate geometry to one Li and eight Sn atoms. There are four shorter (2.82 Å) and four longer (2.97 Å) Pd–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 7-coordinate geometry to four equivalent Pd atoms. In the second Sn site, Sn is bonded in a 4-coordinate geometry to two equivalent Li and two equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaSn2Pd by Materials Project

LaPdSn2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. La is bonded in a 12-coordinate geometry to four equivalent Pd and ten Sn atoms. All La–Pd bond lengths are 3.53 Å. There are a spread of La–Sn bond distances ranging from 3.51–3.66 Å. Pd is bonded in a 9-coordinate geometry to four equivalent La and five Sn atoms. There are a spread of Pd–Sn bond distances ranging from 2.60–2.72 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to four equivalent La and four equivalent Pd atoms. In the second Sn site, Sn is bonded in a 1-coordinate geometry to six equivalent La, one Pd, and two equivalent Sn atoms. Both Sn–Sn bond lengths are 2.83 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SnPPd5 by Materials Project

Pd5SnP crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 4-coordinate geometry to seven Pd, two equivalent Sn, and two equivalent P atoms. There are a spread of Pd–Pd bond distances ranging from 2.82–2.91 Å. Both Pd–Sn bond lengths are 2.91 Å. Both Pd–P bond lengths are 2.45 Å. In the second Pd site, Pd is bonded to eight equivalent Pd and four equivalent Sn atoms to form distorted PdSn4Pd8 cuboctahedra that share corners with four equivalent PdSn4Pd8 cuboctahedra, faces with four equivalent PdSn4Pd8 cuboctahedra, and faces with four equivalent SnPd12 cuboctahedra. All Pd–Sn bond lengths are 2.83 Å. Sn is bonded to twelve Pd atoms to form SnPd12 cuboctahedra that share corners with four equivalent SnPd12 cuboctahedra, faces with four equivalent PdSn4Pd8 cuboctahedra, and faces with four equivalent SnPd12 cuboctahedra. P is bonded in a body-centered cubic geometry to eight equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2022

The high-pressure lithium-palladium and lithium-palladium-hydrogen systems

The lithium-palladium and lithium-palladium-hydrogen systems are investigated at high pressures at and above room temperature. Two novel lithium-palladium compounds are found below 18.7 GPa. An ambient temperature phase is tentatively assigned as $F\bar{4}3m$ Li 17 Pd 4 , with a = 17.661(1) Å at 8.64 GPa, isostructural with Li 17 Sn 4 . The other phase occurs at high-temperature and is $I\bar{4}3m$ Li 11 Pd 2 , a = 9.218(1) Å at 3.88 GPa and 200 °C, similar to Li 11 Pt 2 , which is also known at high pressure. The presence of hydrogen in the system results in an $I\bar{4}3m$ structure with a = 8.856(1) Å at 9.74 GPa. This persists up to 13.3 GPa, the highest pressure studied. Below 2 GPa an fcc phase with a large unit cell, a = 19.324(1) Å at 0.39 GPa, is also observed in the presence of hydrogen. On heating the hydrogen containing system at 4 GPa the $I\bar{4}3m$ phases persists to the melting point of lithium. In both systems melting the lithium results in the loss of crystalline diffraction from palladium containing phases. This is attributed to dissolution of the palladium in the molten lithium, and on cooling the palladium remains dispersed.

Frost, Mungo↗
DOE OSTI2020

Materials Data on YTm3(SnPd2)4 by Materials Project

Tm3Y(Pd2Sn)4 is Tungsten-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a body-centered cubic geometry to eight Pd and six Sn atoms. There are a spread of Tm–Pd bond distances ranging from 2.89–2.94 Å. All Tm–Sn bond lengths are 3.38 Å. In the second Tm site, Tm is bonded in a body-centered cubic geometry to eight Pd and six equivalent Sn atoms. There are two shorter (2.91 Å) and six longer (2.94 Å) Tm–Pd bond lengths. All Tm–Sn bond lengths are 3.38 Å. Y is bonded in a body-centered cubic geometry to eight Pd and six equivalent Sn atoms. All Y–Pd bond lengths are 2.94 Å. All Y–Sn bond lengths are 3.39 Å. There are eight inequivalent Pd sites. In the first Pd site, Pd is bonded in a body-centered cubic geometry to four Tm and four equivalent Sn atoms. There are one shorter (2.92 Å) and three longer (2.94 Å) Pd–Tm bond lengths. There are one shorter (2.91 Å) and three longer (2.94 Å) Pd–Sn bond lengths. In the second Pd site, Pd is bonded in a body-centered cubic geometry to one Tm, three equivalent Y, and four equivalent Sn atoms. The Pd–Tm bond length is 2.89 Å. All Pd–Y bond lengths are 2.94 Å. There are three shorter (2.93 Å) and one longer (2.94 Å) Pd–Sn bond lengths. In the third Pd site, Pd is bonded in a body-centered cubic geometry to four Tm and four equivalent Sn atoms. There are one shorter (2.92 Å) and three longer (2.94 Å) Pd–Tm bond lengths. There are one shorter (2.91 Å) and three longer (2.94 Å) Pd–Sn bond lengths. In the fourth Pd site, Pd is bonded in a body-centered cubic geometry to four Tm and four Sn atoms. All Pd–Tm bond lengths are 2.94 Å. There are one shorter (2.91 Å) and three longer (2.94 Å) Pd–Sn bond lengths. In the fifth Pd site, Pd is bonded in a body-centered cubic geometry to four Tm and four equivalent Sn atoms. There are one shorter (2.91 Å) and three longer (2.94 Å) Pd–Sn bond lengths. In the sixth Pd site, Pd is bonded in a body-centered cubic geometry to one Tm, three equivalent Y, and four equivalent Sn atoms. There are three shorter (2.93 Å) and one longer (2.94 Å) Pd–Sn bond lengths. In the seventh Pd site, Pd is bonded in a body-centered cubic geometry to three equivalent Tm, one Y, and four Sn atoms. There are one shorter (2.89 Å) and three longer (2.94 Å) Pd–Sn bond lengths. In the eighth Pd site, Pd is bonded in a body-centered cubic geometry to four Tm and four Sn atoms. There are one shorter (2.91 Å) and three longer (2.94 Å) Pd–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted body-centered cubic geometry to six Tm and eight Pd atoms. In the second Sn site, Sn is bonded in a distorted body-centered cubic geometry to three equivalent Tm, three equivalent Y, and eight Pd atoms.

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