Materials Data on YWN3 by Materials Project

doi:10.17188/1316799

Title: Materials Data on YWN3 by Materials Project

Dataset
Other Related Research

Abstract

YWN3 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Y–N bond distances ranging from 2.33–2.69 Å. W6+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of W–N bond distances ranging from 1.82–2.40 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 5-coordinate geometry to four equivalent Y3+ and one W6+ atom. In the second N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Y3+ and two equivalent W6+ atoms. In the third N3- site, N3- is bonded to two equivalent Y3+ and two equivalent W6+ atoms to form distorted corner-sharing NY2W2 trigonal pyramids.

Authors:: The Materials Project

Publication Date:: Thu Jul 23 00:00:00 EDT 2020

Other Number(s):: mp-989407

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; YWN3; N-W-Y

OSTI Identifier:: 1316799

DOI:: https://doi.org/10.17188/1316799

Citation Formats


                    The Materials Project. Materials Data on YWN3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1316799.

Copy to clipboard


                    The Materials Project. Materials Data on YWN3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1316799

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on YWN3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1316799.  https://www.osti.gov/servlets/purl/1316799. Pub date:Thu Jul 23 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1316799,

  title        = {Materials Data on YWN3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {YWN3 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Y–N bond distances ranging from 2.33–2.69 Å. W6+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of W–N bond distances ranging from 1.82–2.40 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 5-coordinate geometry to four equivalent Y3+ and one W6+ atom. In the second N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Y3+ and two equivalent W6+ atoms. In the third N3- site, N3- is bonded to two equivalent Y3+ and two equivalent W6+ atoms to form distorted corner-sharing NY2W2 trigonal pyramids.},

  doi          = {10.17188/1316799},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 23 00:00:00 EDT 2020},

  month        = {Thu Jul 23 00:00:00 EDT 2020}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1316799

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on YWN3 by Materials Project

Dataset The Materials Project

YWN3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six N3- atoms to form distorted YN6 pentagonal pyramids that share corners with four equivalent WN4 tetrahedra, edges with three equivalent YN6 octahedra, and edges with two equivalent WN4 tetrahedra. There are a spread of Y–N bond distances ranging from 2.34–2.50 Å. In the second Y3+ site, Y3+ is bonded to six N3- atoms to form YN6 octahedra that share corners with six equivalent WN4 tetrahedra, edges with two equivalent YN6 octahedra, andmore »« less
Materials Data on YWN3 by Materials Project

Dataset The Materials Project

YWN3 is Ilmenite-like structured and crystallizes in the trigonal R3c space group. The structure is three-dimensional. Y3+ is bonded in a 6-coordinate geometry to six equivalent N3- atoms. There are three shorter (2.37 Å) and three longer (2.50 Å) Y–N bond lengths. W6+ is bonded to six equivalent N3- atoms to form distorted corner-sharing WN6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are three shorter (1.90 Å) and three longer (2.22 Å) W–N bond lengths. N3- is bonded to two equivalent Y3+ and two equivalent W6+ atoms to form a mixture of distorted edge and corner-sharing NY2W2 tetrahedra.
Materials Data on YWN3 by Materials Project

Dataset The Materials Project

YWN3 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. Y3+ is bonded to six N3- atoms to form a mixture of distorted corner and edge-sharing YN6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Y–N bond distances ranging from 2.31–2.61 Å. W6+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of W–N bond distances ranging from 1.82–2.17 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to three equivalent Y3+ and one W6+ atom to form distorted NY3W tetrahedra thatmore »« less
Materials Data on YWN3 by Materials Project

Dataset The Materials Project

YWN3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Y3+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Y–N bond distances ranging from 2.36–2.43 Å. W6+ is bonded to five N3- atoms to form a mixture of distorted edge and corner-sharing WN5 trigonal bipyramids. There are a spread of W–N bond distances ranging from 1.85–2.19 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to three equivalent Y3+ and one W6+ atom to form a mixture of distorted edge and corner-sharing NY3W trigonal pyramids.more »« less
Materials Data on YWN3 by Materials Project

Dataset The Materials Project

YWN3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Y3+ is bonded to seven N3- atoms to form distorted YN7 pentagonal bipyramids that share corners with six equivalent WN4 tetrahedra, edges with six equivalent YN7 pentagonal bipyramids, and an edgeedge with one WN4 tetrahedra. There are a spread of Y–N bond distances ranging from 2.40–2.50 Å. W6+ is bonded to four N3- atoms to form WN4 tetrahedra that share corners with six equivalent YN7 pentagonal bipyramids, corners with two equivalent WN4 tetrahedra, and an edgeedge with one YN7 pentagonal bipyramid. There is two shorter (1.84 Å) andmore »« less

Similar Records