Materials Data on Zn2H24C12Br7O6 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1726488· OSTI ID:1726488

Zn2C10H20O5Br7CH3CHO crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two dimethyl ether molecules and one Zn2C10H20O5Br7 cluster. In the Zn2C10H20O5Br7 cluster, there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- and two Br1- atoms to form corner-sharing ZnBr2O4 pentagonal pyramids. There are a spread of Zn–O bond distances ranging from 2.22–2.37 Å. There are one shorter (2.44 Å) and one longer (2.50 Å) Zn–Br bond lengths. In the second Zn2+ site, Zn2+ is bonded to one O2- and three Br1- atoms to form corner-sharing ZnBr3O tetrahedra. The Zn–O bond length is 2.13 Å. There are a spread of Zn–Br bond distances ranging from 2.36–2.45 Å. There are ten inequivalent C+0.75- sites. In the first C+0.75- site, C+0.75- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.10 Å. The C–O bond length is 1.44 Å. In the second C+0.75- site, C+0.75- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.10 Å. The C–O bond length is 1.44 Å. In the third C+0.75- site, C+0.75- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.10 Å. The C–O bond length is 1.44 Å. In the fourth C+0.75- site, C+0.75- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.10 Å. The C–O bond length is 1.45 Å. In the fifth C+0.75- site, C+0.75- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.10 Å. The C–O bond length is 1.44 Å. In the sixth C+0.75- site, C+0.75- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.10 Å. The C–O bond length is 1.44 Å. In the seventh C+0.75- site, C+0.75- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.10 Å. The C–O bond length is 1.45 Å. In the eighth C+0.75- site, C+0.75- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.10 Å. The C–O bond length is 1.45 Å. In the ninth C+0.75- site, C+0.75- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.10 Å. The C–O bond length is 1.45 Å. In the tenth C+0.75- site, C+0.75- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.10 Å. The C–O bond length is 1.44 Å. There are twenty inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.75- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.75- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.75- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.75- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.75- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.75- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.75- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.75- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.75- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.75- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.75- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.75- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.75- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.75- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.75- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.75- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.75- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.75- atom. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.75- atom. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.75- atom. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+ and two C+0.75- atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Zn2+ and two C+0.75- atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Zn2+ and two C+0.75- atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Zn2+ and two C+0.75- atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Zn2+ and two C+0.75- atoms. There are seven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Zn2+ and one Br1- atom. The Br–Br bond length is 3.11 Å. In the second Br1- site, Br1- is bonded in a water-like geometry to two Zn2+ atoms. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Zn2+ atom. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Zn2+ and one Br1- atom. The Br–Br bond length is 2.99 Å. In the fifth Br1- site, Br1- is bonded in a distorted linear geometry to two Br1- atoms. The Br–Br bond length is 2.42 Å. In the sixth Br1- site, Br1- is bonded in a distorted single-bond geometry to one Br1- atom. In the seventh Br1- site, Br1- is bonded in a distorted linear geometry to two Br1- atoms. The Br–Br bond length is 2.43 Å.

• 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: 1726488
• Report Number(s): mp-1195346
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Br-C-H-O-Zn
Zn2H24C12Br7O6
crystal structure