Materials Data on Ca2AlP3Pt7 by Materials Project

Dataset · Tue May 05 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1742797· OSTI ID:1742797

Ca2Pt7AlP3 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Ca2+ is bonded in a 4-coordinate geometry to nine Pt2- atoms. There are a spread of Ca–Pt bond distances ranging from 3.06–3.50 Å. There are four inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a 12-coordinate geometry to two equivalent Ca2+, six Pt2-, two equivalent Al3+, and two equivalent P+2.33+ atoms. There are two shorter (2.79 Å) and four longer (2.86 Å) Pt–Pt bond lengths. Both Pt–Al bond lengths are 2.79 Å. Both Pt–P bond lengths are 2.45 Å. In the second Pt2- site, Pt2- is bonded in a 12-coordinate geometry to two equivalent Ca2+, six Pt2-, two equivalent Al3+, and two equivalent P+2.33+ atoms. Both Pt–Pt bond lengths are 2.84 Å. Both Pt–Al bond lengths are 2.84 Å. Both Pt–P bond lengths are 2.42 Å. In the third Pt2- site, Pt2- is bonded in a 7-coordinate geometry to five equivalent Ca2+ and three P+2.33+ atoms. There are one shorter (2.30 Å) and two longer (2.35 Å) Pt–P bond lengths. In the fourth Pt2- site, Pt2- is bonded to eight Pt2- and four equivalent Al3+ atoms to form distorted PtAl4Pt8 cuboctahedra that share corners with four equivalent PtAl4Pt8 cuboctahedra, faces with four equivalent PtAl4Pt8 cuboctahedra, and faces with four equivalent AlPt12 cuboctahedra. All Pt–Al bond lengths are 2.86 Å. Al3+ is bonded to twelve Pt2- atoms to form AlPt12 cuboctahedra that share corners with four equivalent AlPt12 cuboctahedra, faces with four equivalent PtAl4Pt8 cuboctahedra, and faces with four equivalent AlPt12 cuboctahedra. There are two inequivalent P+2.33+ sites. In the first P+2.33+ site, P+2.33+ is bonded in a 5-coordinate geometry to five Pt2- atoms. In the second P+2.33+ site, P+2.33+ is bonded to four equivalent Pt2- atoms to form corner-sharing PPt4 tetrahedra.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1742797
• Report Number(s): mp-1227376
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Al-Ca-P-Pt
Ca2AlP3Pt7
crystal structure