Materials Data on Na2Ni4Mo4(HO4)5 by Materials Project

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

DOI:https://doi.org/10.17188/1664827· OSTI ID:1664827

Na2Mo4Ni4(HO4)5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with four NiO6 octahedra and corners with six MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 63–64°. There are a spread of Na–O bond distances ranging from 2.42–2.56 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent NaO6 octahedra and corners with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–69°. There are a spread of Mo–O bond distances ranging from 1.76–1.86 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent NaO6 octahedra and corners with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–69°. There are a spread of Mo–O bond distances ranging from 1.76–1.86 Å. There are three inequivalent Ni+2.25+ sites. In the first Ni+2.25+ site, Ni+2.25+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four MoO4 tetrahedra, and edges with two equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Ni–O bond distances ranging from 2.02–2.12 Å. In the second Ni+2.25+ site, Ni+2.25+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four MoO4 tetrahedra, and edges with two NiO6 octahedra. The corner-sharing octahedra tilt angles range from 63–64°. There are a spread of Ni–O bond distances ranging from 2.04–2.13 Å. In the third Ni+2.25+ site, Ni+2.25+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four MoO4 tetrahedra, and edges with two equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Ni–O bond distances ranging from 2.08–2.11 Å. There are three 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 linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.23 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Ni+2.25+ and one H1+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Na1+, one Mo6+, and one Ni+2.25+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded to two Ni+2.25+ and two H1+ atoms to form distorted corner-sharing ONi2H2 tetrahedra. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Ni+2.25+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Na1+, one Mo6+, and one Ni+2.25+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Na1+, one Mo6+, and one Ni+2.25+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Ni+2.25+ atoms. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to one Na1+, one Mo6+, and one Ni+2.25+ 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: 1664827
• Report Number(s): mp-1173788
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
H-Mo-Na-Ni-O
Na2Ni4Mo4(HO4)5
crystal structure