Materials Data on Ta4Te16PtI8 by Materials Project

Dataset · Fri Jan 11 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1734192· OSTI ID:1734192

Ta4PtTe16I8 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Ta4PtTe16I8 sheet oriented in the (0, 1, 1) direction. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a trigonal bipyramidal geometry to four Te+0.88- and one I1- atom. There are a spread of Ta–Te bond distances ranging from 2.61–2.75 Å. The Ta–I bond length is 2.83 Å. In the second Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to four Te+0.88- and two I1- atoms. There are a spread of Ta–Te bond distances ranging from 2.72–2.91 Å. There are one shorter (2.64 Å) and one longer (2.91 Å) Ta–I bond lengths. Pt2+ is bonded in a distorted rectangular see-saw-like geometry to four Te+0.88- atoms. There are two shorter (2.60 Å) and two longer (2.63 Å) Pt–Te bond lengths. There are eight inequivalent Te+0.88- sites. In the first Te+0.88- site, Te+0.88- is bonded in a distorted bent 120 degrees geometry to two Ta5+ atoms. In the second Te+0.88- site, Te+0.88- is bonded in a distorted single-bond geometry to one Ta5+ atom. In the third Te+0.88- site, Te+0.88- is bonded in a distorted single-bond geometry to one Ta5+ atom. In the fourth Te+0.88- site, Te+0.88- is bonded in a distorted water-like geometry to one Pt2+ and one I1- atom. The Te–I bond length is 2.75 Å. In the fifth Te+0.88- site, Te+0.88- is bonded in a distorted single-bond geometry to one Ta5+ and one I1- atom. The Te–I bond length is 3.76 Å. In the sixth Te+0.88- site, Te+0.88- is bonded in a 1-coordinate geometry to one Ta5+ and one I1- atom. The Te–I bond length is 3.60 Å. In the seventh Te+0.88- site, Te+0.88- is bonded in a distorted bent 120 degrees geometry to one Ta5+ and one Pt2+ atom. In the eighth Te+0.88- site, Te+0.88- is bonded in a distorted bent 120 degrees geometry to one Ta5+ and one I1- atom. The Te–I bond length is 2.98 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Ta5+ atom. In the second I1- site, I1- is bonded in a distorted water-like geometry to two Ta5+ atoms. In the third I1- site, I1- is bonded in a single-bond geometry to one Te+0.88- atom. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to three Te+0.88- 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: 1734192
• Report Number(s): mp-1179146
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
I-Pt-Ta-Te
Ta4Te16PtI8
crystal structure