Materials Data on CaZn2H12(BrO)6 by Materials Project
Ca(H2O)6(ZnBr3)2 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of four Ca(H2O)6 clusters and four ZnBr3 clusters. In each Ca(H2O)6 cluster, Ca2+ is bonded in an octahedral geometry to six O2- atoms. There are two shorter (2.37 Å) and four longer (2.38 Å) Ca–O bond lengths. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two equivalent H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In each ZnBr3 cluster, there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four Br1- atoms to form edge-sharing ZnBr4 tetrahedra. There are a spread of Zn–Br bond distances ranging from 2.39–2.53 Å. In the second Zn2+ site, Zn2+ is bonded to four Br1- atoms to form edge-sharing ZnBr4 tetrahedra. There are a spread of Zn–Br bond distances ranging from 2.40–2.51 Å. There are four 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+ atom. In the third Br1- site, Br1- is bonded in an L-shaped geometry to two Zn2+ atoms. In the fourth Br1- site, Br1- is bonded in an L-shaped geometry to two Zn2+ atoms.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1287535
- Report Number(s):
- mp-722941
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
Similar Records
Materials Data on CaHgH16(BrO2)4 by Materials Project
Materials Data on Zn3H24C12(Br4O3)2 by Materials Project