Materials Data on HfTi(PbO3)2 by Materials Project

doi:10.17188/1752821

Title: Materials Data on HfTi(PbO3)2 by Materials Project

Dataset
Other Related Research

Abstract

HfTi(PbO3)2 is Pb(Zr_(1-x)Ti_x)O3-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Hf4+ is bonded to six O2- atoms to form distorted HfO6 octahedra that share corners with six equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are a spread of Hf–O bond distances ranging from 1.95–2.38 Å. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with six equivalent HfO6 octahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are a spread of Ti–O bond distances ranging from 1.84–2.26 Å. Pb2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.57–2.90 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Hf4+, one Ti4+, and two equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Hf4+, one Ti4+, and four equivalent Pb2+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to one Hf4+, one Ti4+, and four equivalent Pb2+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-05-04

Other Number(s):: mp-1224442

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; HfTi(PbO3)2; Hf-O-Pb-Ti

OSTI Identifier:: 1752821

DOI:: https://doi.org/10.17188/1752821

Citation Formats


                    The Materials Project. Materials Data on HfTi(PbO3)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1752821.

Copy to clipboard


                    The Materials Project. Materials Data on HfTi(PbO3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1752821

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on HfTi(PbO3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1752821.  https://www.osti.gov/servlets/purl/1752821. Pub date:Mon May 04 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1752821,

  title        = {Materials Data on HfTi(PbO3)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {HfTi(PbO3)2 is Pb(Zr_(1-x)Ti_x)O3-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Hf4+ is bonded to six O2- atoms to form distorted HfO6 octahedra that share corners with six equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are a spread of Hf–O bond distances ranging from 1.95–2.38 Å. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with six equivalent HfO6 octahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are a spread of Ti–O bond distances ranging from 1.84–2.26 Å. Pb2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.57–2.90 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Hf4+, one Ti4+, and two equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Hf4+, one Ti4+, and four equivalent Pb2+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to one Hf4+, one Ti4+, and four equivalent Pb2+ atoms.},

  doi          = {10.17188/1752821},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1752821

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on CrHg(PbO3)2 (SG:2) 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 CoTe(PbO3)2 (SG:225) 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 MgTe(PbO3)2 by Materials Project

Dataset The Materials Project

Pb2MgTeO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share corners with six equivalent TeO6 octahedra and faces with eight equivalent PbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 2.09 Å. Pb2+ is bonded to twelve equivalent O2- atoms to form PbO12 cuboctahedra that share corners with twelve equivalent PbO12 cuboctahedra, faces with six equivalent PbO12 cuboctahedra, faces with four equivalent MgO6 octahedra, and faces with four equivalent TeO6 octahedra. All Pb–O bondmore »« less
Materials Data on Ag5(PbO3)2 by Materials Project

Dataset The Materials Project

Ag5Pb2O6 crystallizes in the trigonal P-31m space group. The structure is three-dimensional. there are two inequivalent Ag+1.20+ sites. In the first Ag+1.20+ site, Ag+1.20+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All Ag–O bond lengths are 2.34 Å. In the second Ag+1.20+ site, Ag+1.20+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ag–O bond lengths are 2.15 Å. Pb3+ is bonded to six equivalent O2- atoms to form edge-sharing PbO6 octahedra. All Pb–O bond lengths are 2.28 Å. O2- is bonded to two Ag+1.20+ and two equivalent Pb3+ atoms to formmore »« less
Materials Data on VBi(PbO3)2 by Materials Project

Dataset The Materials Project

Pb2BiVO6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.69–1.78 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.36 Å) and two longer (2.50 Å) Pb–O bond lengths. In the second Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.33–2.91 Å. Bi3+more »« less

Similar Records