Title: Materials Data on Na2Ni4Mo4(HO4)5 by Materials Project

Abstract

Na2Mo4Ni4(HO4)5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.55 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to five O2- atoms to form distorted MoO5 trigonal bipyramids that share a cornercorner with one NiO4 trigonal pyramid, an edgeedge with one NiO6 octahedra, and an edgeedge with one NiO4 trigonal pyramid. There are a spread of Mo–O bond distances ranging from 1.77–2.24 Å. In the second Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.84–2.37 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 NiO4 trigonal pyramids and edges with two equivalent MoO5 trigonal bipyramids. There are a spread of Ni–O bond distances ranging from 2.01–2.21 Å. In the second Ni+2.25+ site, Ni+2.25+ is bonded to four O2- atoms to form distorted NiO4 trigonal pyramids that share a cornercorner with one NiO6 octahedra, amore » cornercorner with one MoO5 trigonal bipyramid, and an edgeedge with one MoO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 63°. There are a spread of Ni–O bond distances ranging from 1.96–2.01 Å. In the third Ni+2.25+ site, Ni+2.25+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.91 Å) and two longer (2.17 Å) Ni–O bond lengths. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.68 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.51 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.22 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ni+2.25+, one H1+, and one O2- atom. The O–O bond length is 1.44 Å. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Mo6+, and one Ni+2.25+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Mo6+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ni+2.25+ and two H1+ atoms. In the fifth O2- site, O2- is bonded to two Mo6+ and two Ni+2.25+ atoms to form a mixture of distorted corner and edge-sharing ONi2Mo2 trigonal pyramids. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Mo6+, and one O2- atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two equivalent Mo6+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Mo6+, and one H1+ atom. In the ninth O2- site, O2- is bonded to two Mo6+ and two Ni+2.25+ atoms to form a mixture of distorted corner and edge-sharing ONi2Mo2 tetrahedra. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Mo6+, and one Ni+2.25+ atom.« less

Authors:

The Materials Project

Publication Date:

Thu Apr 30 00:00:00 EDT 2020

Other Number(s):

mp-744187

DOE Contract Number:  

AC02-05CH11231; EDCBEE

Research Org.:

Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:

USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:

MIT; UC Berkeley; Duke; U Louvain

Subject:

36 MATERIALS SCIENCE

Keywords:

crystal structure; Na2Ni4Mo4(HO4)5; H-Mo-Na-Ni-O

OSTI Identifier:

1288195

DOI:

https://doi.org/10.17188/1288195