Materials Data on NaH2ClO5 by Materials Project

Dataset · Thu Jul 23 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1264391· OSTI ID:1264391

NaH2O5Cl crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra and corners with four equivalent ClO4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Na–O bond distances ranging from 2.40–2.42 Å. In the second Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra and corners with four equivalent ClO4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Na–O bond distances ranging from 2.38–2.45 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are five inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Na and one Cl atom. The O–Cl bond length is 1.47 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Na and one Cl atom. The O–Cl bond length is 1.45 Å. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one Cl atom. The O–Cl bond length is 1.46 Å. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one Cl atom. The O–Cl bond length is 1.46 Å. In the fifth O site, O is bonded in a distorted water-like geometry to two Na and two H atoms. Cl is bonded to four O atoms to form ClO4 tetrahedra that share corners with four NaO6 octahedra. The corner-sharing octahedra tilt angles range from 42–44°.

• 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: 1264391
• Report Number(s): mp-540550
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cl-H-Na-O
NaH2ClO5
crystal structure