Materials Data on MgH8C4(NO3)2 by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1747765· OSTI ID:1747765

MgC4H8(NO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two MgC4H8(NO3)2 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.09–2.14 Å. In the second Mg2+ site, Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.08–2.13 Å. There are four 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. Both C–O bond lengths are 1.27 Å. 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. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the third C2+ site, C2+ is bonded in a trigonal planar geometry to one N3-, one H1+, and one O2- atom. The C–N bond length is 1.32 Å. The C–H bond length is 1.10 Å. The C–O bond length is 1.26 Å. In the fourth C2+ site, C2+ is bonded in a trigonal planar geometry to one N3-, one H1+, and one O2- atom. The C–N bond length is 1.32 Å. The C–H bond length is 1.10 Å. The C–O bond length is 1.26 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C2+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C2+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the eighth 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 Mg2+ and one C2+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one C2+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one C2+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one C2+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one C2+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ 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: 1747765
• Report Number(s): mp-1194681
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
C-H-Mg-N-O
MgH8C4(NO3)2
crystal structure