Materials Data on CdH10(C2O3)4 by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1708602· OSTI ID:1708602

CdH8(CO3)2(CO)2(H(CO)2)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two formaldehyde molecules, two methanol with formaldehyde molecules, and one CdH8(CO3)2 cluster. In the CdH8(CO3)2 cluster, Cd2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.25–2.45 Å. C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.25 Å. There are four 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one C+1.50+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one Cd2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cd2+ and two H1+ atoms.

• 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: 1708602
• Report Number(s): mp-1200906
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
C-Cd-H-O
CdH10(C2O3)4
crystal structure