Materials Data on In9Pt13 by Materials Project

Dataset · Wed Jul 15 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1276071· OSTI ID:1276071

Pt13In9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a 6-coordinate geometry to four Pt2- and six In+2.89+ atoms. There are a spread of Pt–Pt bond distances ranging from 2.92–3.03 Å. There are a spread of Pt–In bond distances ranging from 2.71–2.89 Å. In the second Pt2- site, Pt2- is bonded in a 6-coordinate geometry to three Pt2- and six In+2.89+ atoms. There are one shorter (2.92 Å) and two longer (2.96 Å) Pt–Pt bond lengths. There are a spread of Pt–In bond distances ranging from 2.71–2.88 Å. In the third Pt2- site, Pt2- is bonded in a 4-coordinate geometry to six Pt2- and seven In+2.89+ atoms. The Pt–Pt bond length is 2.86 Å. There are a spread of Pt–In bond distances ranging from 2.82–3.32 Å. In the fourth Pt2- site, Pt2- is bonded in a 12-coordinate geometry to two equivalent Pt2- and six In+2.89+ atoms. Both Pt–Pt bond lengths are 2.84 Å. There are a spread of Pt–In bond distances ranging from 2.77–2.96 Å. In the fifth Pt2- site, Pt2- is bonded to six Pt2- and six In+2.89+ atoms to form distorted face-sharing PtIn6Pt6 cuboctahedra. There are four shorter (2.86 Å) and two longer (3.02 Å) Pt–In bond lengths. In the sixth Pt2- site, Pt2- is bonded to six Pt2- and six In+2.89+ atoms to form a mixture of distorted face and corner-sharing PtIn6Pt6 cuboctahedra. There are a spread of Pt–In bond distances ranging from 2.84–2.99 Å. There are four inequivalent In+2.89+ sites. In the first In+2.89+ site, In+2.89+ is bonded in a 10-coordinate geometry to ten Pt2- atoms. In the second In+2.89+ site, In+2.89+ is bonded in a 9-coordinate geometry to nine Pt2- atoms. In the third In+2.89+ site, In+2.89+ is bonded in a 8-coordinate geometry to eight Pt2- atoms. In the fourth In+2.89+ site, In+2.89+ is bonded in a body-centered cubic geometry to eight Pt2- 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: 1276071
• Report Number(s): mp-571060
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
In-Pt
In9Pt13
crystal structure