Materials Data on Zn3H24C12(Br4O3)2 by Materials Project

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

DOI:https://doi.org/10.17188/1687645· OSTI ID:1687645

ZnBr5Zn2C12H24(O2Br)3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two Zn2C12H24(O2Br)3 clusters and one ZnBr5 cluster. In each Zn2C12H24(O2Br)3 cluster, there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 6-coordinate geometry to five O2- and one Br1- atom. There are a spread of Zn–O bond distances ranging from 2.10–2.29 Å. The Zn–Br bond length is 2.45 Å. In the second Zn2+ site, Zn2+ is bonded in a distorted tetrahedral geometry to one O2- and three Br1- atoms. The Zn–O bond length is 2.16 Å. There are a spread of Zn–Br bond distances ranging from 2.35–2.51 Å. There are twelve inequivalent C+0.83- sites. In the first C+0.83- site, C+0.83- 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 second C+0.83- site, C+0.83- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. There is one shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. The C–O bond length is 1.45 Å. In the third C+0.83- site, C+0.83- 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 fourth C+0.83- site, C+0.83- 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+0.83- site, C+0.83- 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 sixth C+0.83- site, C+0.83- 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+0.83- site, C+0.83- 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+0.83- site, C+0.83- 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 ninth C+0.83- site, C+0.83- 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+0.83- site, C+0.83- 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 1.46 Å. In the eleventh C+0.83- site, C+0.83- 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 twelfth C+0.83- site, C+0.83- 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. There are twenty-three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.83- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.83- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.83- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.83- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.83- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.83- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.83- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.83- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.83- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.83- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.83- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.83- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.83- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.83- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.83- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.83- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.83- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.83- atom. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.83- atom. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.83- atom. In the twenty-first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.83- atom. In the twenty-second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.83- atom. In the twenty-third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.83- atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+ and two C+0.83- atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Zn2+ and two C+0.83- atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Zn2+ and two C+0.83- atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+ and two C+0.83- atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+ and two C+0.83- atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Zn2+ and two C+0.83- atoms. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a water-like geometry to two Zn2+ atoms. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Zn2+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Zn2+ atom. In the ZnBr5 cluster, Zn2+ is bonded to four Br1- atoms to form edge-sharing ZnBr4 tetrahedra. There are a spread of Zn–Br bond distances ranging from 2.37–2.52 Å. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Zn2+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Zn2+ and one Br1- atom. The Br–Br bond length is 2.93 Å. In the third Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Zn2+ atoms. In the fourth Br1- site, Br1- is bonded in a distorted linear geometry to two Br1- atoms. The Br–Br bond length is 2.41 Å. In the fifth Br1- site, Br1- is bonded in a single-bond geometry to one Br1- 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: 1687645
• Report Number(s): mp-1194806
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Br-C-H-O-Zn
Zn3H24C12(Br4O3)2
crystal structure