Materials Data on Gd2Zr2O7 by Materials Project

doi:10.17188/1207063

Title: Materials Data on Gd2Zr2O7 by Materials Project

Dataset
Other Related Research

Abstract

Gd2Zr2O7 crystallizes in the orthorhombic Pmna space group. The structure is three-dimensional. there are three inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to six O2- atoms to form distorted GdO6 octahedra that share corners with six ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 62–66°. There are two shorter (2.26 Å) and four longer (2.31 Å) Gd–O bond lengths. In the second Gd3+ site, Gd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.40–2.74 Å. In the third Gd3+ site, Gd3+ is bonded to eight O2- atoms to form distorted GdO8 hexagonal bipyramids that share edges with six ZrO6 octahedra. There are a spread of Gd–O bond distances ranging from 2.28–2.58 Å. There are three inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two equivalent GdO6 octahedra, corners with four ZrO6 octahedra, and edges with two equivalent GdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 49–66°. There are a spread of Zr–O bond distances ranging from 2.07–2.16 Å. In the second Zr4+ site, Zr4+ ismore »« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-35735

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; Gd2Zr2O7; Gd-O-Zr

OSTI Identifier:: 1207063

DOI:: https://doi.org/10.17188/1207063

Citation Formats


                    The Materials Project. Materials Data on Gd2Zr2O7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1207063.

Copy to clipboard


                    The Materials Project. Materials Data on Gd2Zr2O7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1207063

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on Gd2Zr2O7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1207063.  https://www.osti.gov/servlets/purl/1207063. Pub date:Wed Apr 29 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1207063,

  title        = {Materials Data on Gd2Zr2O7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Gd2Zr2O7 crystallizes in the orthorhombic Pmna space group. The structure is three-dimensional. there are three inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to six O2- atoms to form distorted GdO6 octahedra that share corners with six ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 62–66°. There are two shorter (2.26 Å) and four longer (2.31 Å) Gd–O bond lengths. In the second Gd3+ site, Gd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.40–2.74 Å. In the third Gd3+ site, Gd3+ is bonded to eight O2- atoms to form distorted GdO8 hexagonal bipyramids that share edges with six ZrO6 octahedra. There are a spread of Gd–O bond distances ranging from 2.28–2.58 Å. There are three inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two equivalent GdO6 octahedra, corners with four ZrO6 octahedra, and edges with two equivalent GdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 49–66°. There are a spread of Zr–O bond distances ranging from 2.07–2.16 Å. In the second Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.17–2.61 Å. In the third Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two equivalent GdO6 octahedra, corners with four equivalent ZrO6 octahedra, and edges with two equivalent GdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 50–62°. There are four shorter (2.10 Å) and two longer (2.15 Å) Zr–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two Gd3+ and two Zr4+ atoms to form a mixture of corner and edge-sharing OGd2Zr2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two Zr4+ atoms. In the third O2- site, O2- is bonded to three Gd3+ and one Zr4+ atom to form a mixture of corner and edge-sharing OGd3Zr tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Gd3+ and three Zr4+ atoms. In the fifth O2- site, O2- is bonded to three Gd3+ and one Zr4+ atom to form a mixture of corner and edge-sharing OGd3Zr tetrahedra.},

  doi          = {10.17188/1207063},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1207063

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on Gd2Zr2O7 by Materials Project

Dataset The Materials Project

Gd2Zr2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Gd3+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Gd–O bond lengths are 2.29 Å. Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Zr–O bond lengths are 2.28 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Gd3+ and two equivalent Zr4+ atoms to form a mixture of corner and edge-sharing OGd2Zr2 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Zr4+ atoms to form a mixturemore »« less
Materials Data on Gd2Zr2O7 by Materials Project

Dataset The Materials Project

Gd2Zr2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Gd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.31 Å) and six longer (2.56 Å) Gd–O bond lengths. Zr4+ is bonded to six equivalent O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Zr–O bond lengths are 2.11 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Gd3+ and two equivalent Zr4+ atoms to form a mixture of distorted edge and corner-sharing OGd2Zr2 tetrahedra. Inmore »« less
Materials Data on Gd2Zr2O7 by Materials Project

Dataset The Materials Project

Gd2Zr2O7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Gd–O bond distances ranging from 2.24–2.61 Å. In the second Gd3+ site, Gd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Gd–O bond distances ranging from 2.11–2.68 Å. In the third Gd3+ site, Gd3+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Gd–O bond distances ranging frommore »« less
Materials Data on Gd2Zr2O7 by Materials Project

Dataset The Materials Project

Gd2Zr2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Gd–O bond distances ranging from 2.26–2.70 Å. In the second Gd3+ site, Gd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Gd–O bond distances ranging from 2.26–2.47 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to five O2- atoms to form a mixture of distorted edge andmore »« less
Materials Data on Gd2Zr2O7 by Materials Project

Dataset The Materials Project

Gd2Zr2O7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.27 Å) and two longer (2.28 Å) Gd–O bond lengths. In the second Gd3+ site, Gd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.31–2.57 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form distorted corner-sharing ZrO6more »« less

Similar Records