Materials Data on MgV4(H4O7)2 by Materials Project

doi:10.17188/1724793

Title: Materials Data on MgV4(H4O7)2 by Materials Project

Dataset
Other Related Research

Abstract

MgV4(H4O7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent VO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.02–2.16 Å. There are two inequivalent V+4.50+ sites. In the first V+4.50+ site, V+4.50+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with four equivalent VO4 tetrahedra and an edgeedge with one VO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.65–2.05 Å. In the second V+4.50+ site, V+4.50+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with four equivalent VO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 10°. There are a spread of V–O bond distances ranging from 1.66–1.83 Å. There are four 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 0.98 Å. In themore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-11

Other Number(s):: mp-1194238

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; MgV4(H4O7)2; H-Mg-O-V

OSTI Identifier:: 1724793

DOI:: https://doi.org/10.17188/1724793

Citation Formats


                    The Materials Project. Materials Data on MgV4(H4O7)2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1724793.

Copy to clipboard


                    The Materials Project. Materials Data on MgV4(H4O7)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1724793

Copy to clipboard


                    The Materials Project. 2019.  
"Materials Data on MgV4(H4O7)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1724793.  https://www.osti.gov/servlets/purl/1724793. Pub date:Fri Jan 11 00:00:00 EST 2019

Copy to clipboard


                    
@article{osti_1724793,

  title        = {Materials Data on MgV4(H4O7)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {MgV4(H4O7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent VO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.02–2.16 Å. There are two inequivalent V+4.50+ sites. In the first V+4.50+ site, V+4.50+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with four equivalent VO4 tetrahedra and an edgeedge with one VO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.65–2.05 Å. In the second V+4.50+ site, V+4.50+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with four equivalent VO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 10°. There are a spread of V–O bond distances ranging from 1.66–1.83 Å. There are four 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 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+4.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+4.50+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two V+4.50+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one V+4.50+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one Mg2+ and one V+4.50+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two H1+ atoms.},

  doi          = {10.17188/1724793},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1724793

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on V2NiP2(H4O7)2 (SG:87) by Materials Project

Dataset The Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Materials Data on V2CoP2(H4O7)2 (SG:87) by Materials Project

Dataset The Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Materials Data on NaV2P2(H4O7)2 by Materials Project

Dataset The Materials Project

NaV2P2(H4O7)2 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 2.43–2.62 Å. There are two inequivalent V+4.50+ sites. In the first V+4.50+ site, V+4.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.63–2.37 Å. In the second V+4.50+ site, V+4.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.61–2.36 Å. There are twomore »« less
Materials Data on SrB6(H4O7)2 by Materials Project

Dataset The Materials Project

SrB6(H4O7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.63–3.05 Å. There are six inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.52 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.54 Å. Inmore »« less
Materials Data on NaFe3P2(H4O7)2 by Materials Project

Dataset The Materials Project

NaFe3P2(H4O7)2 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.45–2.80 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with three equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Fe–O bond distances ranging from 1.99–2.19 Å. In the second Fe3+ site, Fe3+ is bondedmore »« less

Similar Records