Materials Data on CaAsPt by Materials Project

Dataset · Sat Jul 18 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1202461· OSTI ID:1202461

CaPtAs is hexagonal omega structure-derived structured and crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded to six Pt and six As atoms to form a mixture of edge and face-sharing CaAs6Pt6 cuboctahedra. All Ca–Pt bond lengths are 3.23 Å. There are four shorter (3.23 Å) and two longer (3.26 Å) Ca–As bond lengths. In the second Ca site, Ca is bonded to six Pt and six As atoms to form a mixture of edge and face-sharing CaAs6Pt6 cuboctahedra. There are four shorter (3.23 Å) and two longer (3.27 Å) Ca–Pt bond lengths. There are four shorter (3.23 Å) and two longer (3.26 Å) Ca–As bond lengths. In the third Ca site, Ca is bonded to six Pt and six As atoms to form a mixture of edge and face-sharing CaAs6Pt6 cuboctahedra. There are two shorter (3.23 Å) and four longer (3.25 Å) Ca–Pt bond lengths. There are four shorter (3.22 Å) and two longer (3.26 Å) Ca–As bond lengths. There are five inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to six Ca and three As atoms. All Pt–Ca bond lengths are 3.25 Å. There are two shorter (2.44 Å) and one longer (2.46 Å) Pt–As bond lengths. In the second Pt site, Pt is bonded in a 9-coordinate geometry to six Ca and three As atoms. All Pt–As bond lengths are 2.46 Å. In the third Pt site, Pt is bonded in a 9-coordinate geometry to six Ca and three As atoms. There are one shorter (2.44 Å) and two longer (2.46 Å) Pt–As bond lengths. In the fourth Pt site, Pt is bonded in a 9-coordinate geometry to six Ca and three As atoms. There are two shorter (3.23 Å) and four longer (3.25 Å) Pt–Ca bond lengths. There are two shorter (2.44 Å) and one longer (2.46 Å) Pt–As bond lengths. In the fifth Pt site, Pt is bonded in a 9-coordinate geometry to six Ca and three As atoms. Both Pt–Ca bond lengths are 3.23 Å. There are two shorter (2.44 Å) and one longer (2.46 Å) Pt–As bond lengths. There are three inequivalent As sites. In the first As site, As is bonded in a 9-coordinate geometry to six Ca and three Pt atoms. In the second As site, As is bonded in a 9-coordinate geometry to six Ca and three Pt atoms. In the third As site, As is bonded in a 9-coordinate geometry to six Ca and three Pt atoms.

• 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: 1202461
• Report Number(s): mp-28340
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
As-Ca-Pt
CaAsPt
crystal structure