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DOE OSTI2020

Materials Data on Ce(PPt2)2 by Materials Project

Ce(Pt2P)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ce4+ is bonded in a 9-coordinate geometry to nine Pt2- atoms. There are a spread of Ce–Pt bond distances ranging from 3.10–3.25 Å. There are four inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a 3-coordinate geometry to four equivalent Ce4+ and three P2+ atoms. There are a spread of Pt–P bond distances ranging from 2.34–2.45 Å. In the second Pt2- site, Pt2- is bonded in a 2-coordinate geometry to one Ce4+ and three equivalent P2+ atoms. There are two shorter (2.35 Å) and one longer (2.69 Å) Pt–P bond lengths. In the third Pt2- site, Pt2- is bonded in a 12-coordinate geometry to two equivalent Ce4+ and three P2+ atoms. There are two shorter (2.41 Å) and one longer (2.81 Å) Pt–P bond lengths. In the fourth Pt2- site, Pt2- is bonded in a 2-coordinate geometry to two equivalent Ce4+ and two P2+ atoms. There are one shorter (2.33 Å) and one longer (2.40 Å) Pt–P bond lengths. There are two inequivalent P2+ sites. In the first P2+ site, P2+ is bonded in a 5-coordinate geometry to five Pt2- atoms. In the second P2+ site, P2+ is bonded in a 6-coordinate geometry to six Pt2- atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ce2PPt8 by Materials Project

Ce2Pt8P crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ce+3.50+ is bonded in a 5-coordinate geometry to fifteen Pt+1.50- atoms. There are a spread of Ce–Pt bond distances ranging from 3.04–3.50 Å. There are five inequivalent Pt+1.50- sites. In the first Pt+1.50- site, Pt+1.50- is bonded in a distorted single-bond geometry to four equivalent Ce+3.50+, six Pt+1.50-, and one P5+ atom. There are a spread of Pt–Pt bond distances ranging from 2.68–2.88 Å. The Pt–P bond length is 2.29 Å. In the second Pt+1.50- site, Pt+1.50- is bonded to four equivalent Ce+3.50+ and eight Pt+1.50- atoms to form a mixture of face, edge, and corner-sharing PtCe4Pt8 cuboctahedra. There are four shorter (2.68 Å) and two longer (2.72 Å) Pt–Pt bond lengths. In the third Pt+1.50- site, Pt+1.50- is bonded in a 3-coordinate geometry to three equivalent Ce+3.50+ and six Pt+1.50- atoms. In the fourth Pt+1.50- site, Pt+1.50- is bonded in a 12-coordinate geometry to four equivalent Ce+3.50+, six Pt+1.50-, and two equivalent P5+ atoms. Both Pt–Pt bond lengths are 2.93 Å. Both Pt–P bond lengths are 2.47 Å. In the fifth Pt+1.50- site, Pt+1.50- is bonded in a 1-coordinate geometry to four equivalent Ce+3.50+, two equivalent Pt+1.50-, and one P5+ atom. The Pt–P bond length is 2.23 Å. P5+ is bonded in a 5-coordinate geometry to five Pt+1.50- atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ce(PPt)2 by Materials Project

Ce(PtP)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ce3+ is bonded in a 8-coordinate geometry to eight P3- atoms. There are four shorter (3.20 Å) and four longer (3.23 Å) Ce–P bond lengths. There are two inequivalent Pt+1.50+ sites. In the first Pt+1.50+ site, Pt+1.50+ is bonded in a 5-coordinate geometry to five P3- atoms. There are one shorter (2.36 Å) and four longer (2.42 Å) Pt–P bond lengths. In the second Pt+1.50+ site, Pt+1.50+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent P3- atoms. All Pt–P bond lengths are 2.54 Å. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 1-coordinate geometry to four equivalent Ce3+, five Pt+1.50+, and one P3- atom. The P–P bond length is 2.71 Å. In the second P3- site, P3- is bonded in a 8-coordinate geometry to four equivalent Ce3+ and four equivalent Pt+1.50+ atoms.

36 MATERIALS SCIENCE↗