Materials Data on NaH6CN2ClO2 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1727823· OSTI ID:1727823

NaCN2H6O2Cl crystallizes in the orthorhombic Pmn2_1 space group. The structure is one-dimensional and consists of two NaCN2H6O2Cl ribbons oriented in the (0, 1, 0) direction. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- and two equivalent Cl1- atoms to form distorted face-sharing NaCl2O4 octahedra. There are a spread of Na–O bond distances ranging from 2.38–2.46 Å. Both Na–Cl bond lengths are 2.99 Å. In the second Na1+ site, Na1+ is bonded to four O2- and two equivalent Cl1- atoms to form distorted face-sharing NaCl2O4 octahedra. There are a spread of Na–O bond distances ranging from 2.36–2.44 Å. Both Na–Cl bond lengths are 3.02 Å. C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. Both C–N bond lengths are 1.35 Å. The C–O bond length is 1.28 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. 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 N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two equivalent H1+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one C4+ atom. Cl1- is bonded in a 2-coordinate geometry to two Na1+ 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: 1727823
• Report Number(s): mp-1199928
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
C-Cl-H-N-Na-O
NaH6CN2ClO2
crystal structure