Materials Data on CdH7C3NO6 by Materials Project

Dataset · Sun May 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1656368· OSTI ID:1656368

CdH3(CO2)3NH4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional and consists of four ammonium molecules and one CdH3(CO2)3 framework. In the CdH3(CO2)3 framework, Cd2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.30–2.40 Å. There are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the second C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. Both C–O bond lengths are 1.27 Å. In the third C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. Both C–O bond lengths are 1.27 Å. There are three 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. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one C2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cd2+ and one C2+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one C2+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Cd2+ and one C2+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Cd2+ and one C2+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one C2+ 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: 1656368
• Report Number(s): mp-1195497
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
C-Cd-H-N-O
CdH7C3NO6
crystal structure