Materials Data on NaH4ClO6 by Materials Project

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

DOI:https://doi.org/10.17188/1667159· OSTI ID:1667159

NaH4O6Cl crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one NaH4O6Cl sheet oriented in the (0, 0, 1) direction. Na is bonded to six O atoms to form NaO6 octahedra that share corners with two equivalent ClO4 tetrahedra and edges with two equivalent NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.39–2.44 Å. There are four 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. In the third 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 fourth 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 six inequivalent O sites. In the first O site, O is bonded in a bent 120 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 single-bond geometry to one Cl atom. The O–Cl bond length is 1.47 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 1.45 Å. In the fourth O site, O is bonded in a single-bond geometry to 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 equivalent Na and two H atoms. In the sixth O site, O is bonded in a distorted water-like geometry to two equivalent Na and two H atoms. Cl is bonded to four O atoms to form ClO4 tetrahedra that share corners with two equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°.

• 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: 1667159
• Report Number(s): mp-1192167
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cl-H-Na-O
NaH4ClO6
crystal structure