Materials Data on CrH12C6(NO4)3 by Materials Project

Dataset · Fri Jan 11 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1726764· OSTI ID:1726764

(CrC6N3H12O11)2O2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one water molecule and one CrC6N3H12O11 sheet oriented in the (0, 0, 1) direction. In the CrC6N3H12O11 sheet, Cr3+ is bonded in an octahedral geometry to six O2- atoms. There are two shorter (2.01 Å) and four longer (2.02 Å) Cr–O bond lengths. There are six inequivalent C3+ sites. In the first C3+ site, C3+ 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 C3+ site, C3+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the third C3+ site, C3+ 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 fourth C3+ site, C3+ is bonded in a trigonal planar geometry to one N3-, one H1+, and one O2- atom. The C–N bond length is 1.31 Å. The C–H bond length is 1.10 Å. The C–O bond length is 1.27 Å. In the fifth C3+ site, C3+ is bonded in a trigonal planar geometry to one N3-, one H1+, and one O2- atom. The C–N bond length is 1.31 Å. The C–H bond length is 1.10 Å. The C–O bond length is 1.27 Å. In the sixth C3+ site, C3+ is bonded in a trigonal planar geometry to one N3-, one H1+, and one O2- atom. The C–N bond length is 1.31 Å. The C–H bond length is 1.10 Å. The C–O bond length is 1.27 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C3+ and two H1+ atoms. There is one shorter (1.03 Å) and one longer (1.07 Å) N–H bond length. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C3+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.08 Å) N–H bond length. In the third N3- site, N3- is bonded in a trigonal planar geometry to one C3+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.07 Å) N–H bond length. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C3+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C3+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C3+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C3+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C3+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C3+ atom. In the seventh H1+ site, H1+ is bonded in a linear geometry to one N3- and one O2- atom. The H–O bond length is 1.61 Å. In the eighth H1+ site, H1+ is bonded in a linear geometry to one N3- and one O2- atom. The H–O bond length is 1.59 Å. In the ninth H1+ site, H1+ is bonded in a linear geometry to one N3- and one O2- atom. The H–O bond length is 1.63 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr3+ and one C3+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr3+ and one C3+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr3+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr3+ and one C3+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr3+ and one C3+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr3+ and one C3+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C3+ and one O2- atom. The O–O bond length is 2.79 Å. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C3+ and one O2- atom. The O–O bond length is 2.88 Å. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C3+ and one O2- atom. The O–O bond length is 2.94 Å. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to three O2- atoms. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to three 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: 1726764
• Report Number(s): mp-1182589
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
C-Cr-H-N-O
CrH12C6(NO4)3
crystal structure