Materials Data on Na4V3O8 by Materials Project

doi:10.17188/1296231

Title: Materials Data on Na4V3O8 by Materials Project

Dataset
Other Related Research

Abstract

Na4V3O8 is Krennerite-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.69 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with two equivalent VO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 1–29°. There are a spread of Na–O bond distances ranging from 2.20–2.54 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.23–2.57 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.23–2.58 Å. There are three inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with two equivalent VO6 octahedra, an edgeedge with one NaO6 octahedra,more »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-765721

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; Na4V3O8; Na-O-V

OSTI Identifier:: 1296231

DOI:: https://doi.org/10.17188/1296231

Citation Formats


                    The Materials Project. Materials Data on Na4V3O8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1296231.

Copy to clipboard


                    The Materials Project. Materials Data on Na4V3O8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1296231

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on Na4V3O8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1296231.  https://www.osti.gov/servlets/purl/1296231. Pub date:Sat May 02 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1296231,

  title        = {Materials Data on Na4V3O8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na4V3O8 is Krennerite-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.69 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with two equivalent VO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 1–29°. There are a spread of Na–O bond distances ranging from 2.20–2.54 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.23–2.57 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.23–2.58 Å. There are three inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with two equivalent VO6 octahedra, an edgeedge with one NaO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of V–O bond distances ranging from 1.71–2.17 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with two equivalent VO6 octahedra, edges with two equivalent NaO6 octahedra, and edges with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 1–14°. There are a spread of V–O bond distances ranging from 1.79–2.15 Å. In the third V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, edges with two equivalent NaO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of V–O bond distances ranging from 1.84–2.15 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+ and four V4+ atoms to form distorted ONaV4 square pyramids that share corners with three ONaV4 square pyramids, edges with three equivalent ONa3V3 octahedra, and edges with two equivalent ONaV4 square pyramids. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one V4+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one V4+ atom. In the fourth O2- site, O2- is bonded to three Na1+ and two V4+ atoms to form distorted ONa3V2 square pyramids that share corners with two equivalent ONa3V3 octahedra, corners with three ONaV4 square pyramids, and edges with four ONa3V3 octahedra. The corner-sharing octahedra tilt angles range from 10–15°. In the fifth O2- site, O2- is bonded to three Na1+ and three V4+ atoms to form distorted ONa3V3 octahedra that share corners with two equivalent ONa3V3 octahedra, an edgeedge with one ONa3V3 octahedra, and edges with five ONaV4 square pyramids. The corner-sharing octahedral tilt angles are 14°. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two V4+ atoms. In the seventh O2- site, O2- is bonded to three Na1+ and three equivalent V4+ atoms to form distorted ONa3V3 octahedra that share corners with two equivalent ONa3V3 octahedra, corners with two equivalent ONa3V2 square pyramids, edges with three ONa3V3 octahedra, and edges with two equivalent ONa3V2 square pyramids. The corner-sharing octahedral tilt angles are 14°. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Na1+ and two V4+ atoms.},

  doi          = {10.17188/1296231},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1296231

Save / Share:

Export Metadata

Save to My Library

Similar records in DOE Data Explorer and OSTI.GOV collections:

Materials Data on LiMg9B20 by Materials Project

Dataset The Materials Project

LiMg9B20 is hexagonal omega structure-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li is bonded to twelve B atoms to form LiB12 cuboctahedra that share edges with twelve MgB12 cuboctahedra and faces with eight MgB12 cuboctahedra. There are a spread of Li–B bond distances ranging from 2.48–2.50 Å. There are five inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve B atoms to form MgB12 cuboctahedra that share edges with twelve MgB12 cuboctahedra, faces with two equivalent LiB12 cuboctahedra, and faces with six MgB12 cuboctahedra. There are a spread ofmore »« less
Materials Data on Y(CoB)2 by Materials Project

Dataset The Materials Project

YCo2B2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Y3+ is bonded in a body-centered cubic geometry to eight equivalent B3- atoms. All Y–B bond lengths are 2.89 Å. Co+1.50+ is bonded to four equivalent B3- atoms to form a mixture of distorted edge and corner-sharing CoB4 tetrahedra. All Co–B bond lengths are 2.00 Å. B3- is bonded in a 4-coordinate geometry to four equivalent Y3+ and four equivalent Co+1.50+ atoms.
Materials Data on Sr2H5Rh by Materials Project

Dataset The Materials Project

Sr2RhH5 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Sr is bonded in a distorted q6 geometry to ten H atoms. There are a spread of Sr–H bond distances ranging from 2.68–2.75 Å. Rh is bonded in a square pyramidal geometry to five H atoms. There is four shorter (1.69 Å) and one longer (1.80 Å) Rh–H bond length. There are two inequivalent H sites. In the first H site, H is bonded to four equivalent Sr and one Rh atom to form a mixture of corner, edge, and face-sharing HSr4Rh square pyramids. In the second Hmore »« less
Materials Data on UTeO5 by Materials Project

Dataset The Materials Project

UTeO5 crystallizes in the orthorhombic Pbcm space group. The structure is two-dimensional and consists of one UTeO5 sheet oriented in the (1, 0, 0) direction. U6+ is bonded to seven O2- atoms to form distorted edge-sharing UO7 pentagonal bipyramids. There are a spread of U–O bond distances ranging from 1.81–2.44 Å. Te4+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are two shorter (1.93 Å) and two longer (2.07 Å) Te–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. Inmore »« less
Materials Data on MnIn2O4 by Materials Project

Dataset The Materials Project

MnIn2O4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mn2+ is bonded to four equivalent O2- atoms to form MnO4 tetrahedra that share corners with twelve equivalent InO6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Mn–O bond lengths are 2.13 Å. In3+ is bonded to six equivalent O2- atoms to form InO6 octahedra that share corners with six equivalent MnO4 tetrahedra and edges with six equivalent InO6 octahedra. All In–O bond lengths are 2.22 Å. O2- is bonded to one Mn2+ and three equivalent In3+ atoms to form a mixture ofmore »« less

Similar Records