Materials Data on Ta4Te16PtI8 by Materials Project

Dataset · Thu Sep 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1758230· OSTI ID:1758230

Ta4PtTe16I8 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Ta4PtTe16I8 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 8-coordinate geometry to eight Te+0.88- atoms. There are a spread of Ta–Te bond distances ranging from 2.82–3.02 Å. In the second Ta5+ site, Ta5+ is bonded in a 8-coordinate geometry to eight Te+0.88- atoms. There are a spread of Ta–Te bond distances ranging from 2.82–3.11 Å. Pt2+ is bonded in an octahedral geometry to six Te+0.88- atoms. There are a spread of Pt–Te bond distances ranging from 2.74–2.79 Å. There are eight inequivalent Te+0.88- sites. In the first Te+0.88- site, Te+0.88- is bonded in a 6-coordinate geometry to two Ta5+ and one I1- atom. The Te–I bond length is 3.52 Å. In the second Te+0.88- site, Te+0.88- is bonded in a 3-coordinate geometry to two Ta5+, one Pt2+, and two equivalent I1- atoms. There are one shorter (4.28 Å) and one longer (4.44 Å) Te–I bond lengths. In the third Te+0.88- site, Te+0.88- is bonded in a 3-coordinate geometry to two Ta5+ and one I1- atom. The Te–I bond length is 3.29 Å. In the fourth Te+0.88- site, Te+0.88- is bonded in a 3-coordinate geometry to two Ta5+ and three equivalent I1- atoms. There are a spread of Te–I bond distances ranging from 3.25–4.06 Å. In the fifth Te+0.88- site, Te+0.88- is bonded in a 3-coordinate geometry to two Ta5+ and one I1- atom. The Te–I bond length is 2.94 Å. In the sixth Te+0.88- site, Te+0.88- is bonded in a 4-coordinate geometry to two Ta5+, one Pt2+, and three equivalent I1- atoms. There are a spread of Te–I bond distances ranging from 3.45–4.17 Å. In the seventh Te+0.88- site, Te+0.88- is bonded in a 4-coordinate geometry to two Ta5+, one Pt2+, and two I1- atoms. There are one shorter (3.17 Å) and one longer (4.03 Å) Te–I bond lengths. In the eighth Te+0.88- site, Te+0.88- is bonded in a 3-coordinate geometry to two Ta5+ and one I1- atom. The Te–I bond length is 3.02 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometry to ten Te+0.88- atoms. In the second I1- site, I1- is bonded in a 1-coordinate geometry to one Te+0.88- atom. In the third I1- site, I1- is bonded in a 5-coordinate geometry to two Te+0.88- atoms. In the fourth I1- site, I1- is bonded in a distorted single-bond geometry to one Te+0.88- atom.

• 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: 1758230
• Report Number(s): mp-1208488
• Country of Publication: United States
• Language: English

Related Subjects

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