Materials Data on InH12C4Se2I3 by Materials Project

Dataset · Thu May 28 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1664150· OSTI ID:1664150

InC4H12Se2I3 is Ammonia-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four InC4H12Se2I3 clusters. In3+ is bonded in a trigonal bipyramidal geometry to two Se2- and three I1- atoms. There are one shorter (2.99 Å) and one longer (3.01 Å) In–Se bond lengths. There are one shorter (2.75 Å) and two longer (2.76 Å) In–I bond lengths. There are four inequivalent C2- sites. In the first C2- site, C2- is bonded in a trigonal non-coplanar geometry to three H1+ and one Se2- atom. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. The C–Se bond length is 1.96 Å. In the second C2- site, C2- is bonded in a trigonal non-coplanar geometry to three H1+ and one Se2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–Se bond length is 1.97 Å. In the third C2- site, C2- is bonded in a trigonal non-coplanar geometry to three H1+ and one Se2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–Se bond length is 1.97 Å. In the fourth C2- site, C2- is bonded in a trigonal non-coplanar geometry to three H1+ and one Se2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–Se bond length is 1.96 Å. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one In3+ and two C2- atoms. In the second Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one In3+ and two C2- atoms. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one In3+ atom. In the second I1- site, I1- is bonded in a single-bond geometry to one In3+ atom. In the third I1- site, I1- is bonded in a single-bond geometry to one In3+ 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: 1664150
• Report Number(s): mp-1203230
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
C-H-I-In-Se
InH12C4Se2I3
crystal structure