Materials Data on Zr(AsO5)2 by Materials Project

doi:10.17188/1699529

Title: Materials Data on Zr(AsO5)2 by Materials Project

Dataset
Other Related Research

Abstract

Zr(AsO4)2O2 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of four water molecules and one Zr(AsO4)2 sheet oriented in the (0, 0, 1) direction. In the Zr(AsO4)2 sheet, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six AsO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.04–2.24 Å. There are two inequivalent As sites. In the first As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with four equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 7–38°. There is three shorter (1.70 Å) and one longer (1.71 Å) As–O bond length. In the second As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with two equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 30–43°. There is one shorter (1.69 Å) and three longer (1.74 Å) As–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a linear geometry to one Zr and one As atom. In the second O site, O is bonded in a bent 150 degrees geometrymore »« less

Authors:: The Materials Project

Publication Date:: Fri Jan 11 00:00:00 EST 2019

Other Number(s):: mp-1192893

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; Zr(AsO5)2; As-O-Zr

OSTI Identifier:: 1699529

DOI:: https://doi.org/10.17188/1699529

Citation Formats


                    The Materials Project. Materials Data on Zr(AsO5)2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1699529.

Copy to clipboard


                    The Materials Project. Materials Data on Zr(AsO5)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1699529

Copy to clipboard


                    The Materials Project. 2019.  
"Materials Data on Zr(AsO5)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1699529.  https://www.osti.gov/servlets/purl/1699529. Pub date:Fri Jan 11 00:00:00 EST 2019

Copy to clipboard


                    
@article{osti_1699529,

  title        = {Materials Data on Zr(AsO5)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Zr(AsO4)2O2 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of four water molecules and one Zr(AsO4)2 sheet oriented in the (0, 0, 1) direction. In the Zr(AsO4)2 sheet, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six AsO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.04–2.24 Å. There are two inequivalent As sites. In the first As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with four equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 7–38°. There is three shorter (1.70 Å) and one longer (1.71 Å) As–O bond length. In the second As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with two equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 30–43°. There is one shorter (1.69 Å) and three longer (1.74 Å) As–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a linear geometry to one Zr and one As atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Zr and one As atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Zr and one As atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Zr and one As atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Zr and one As atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Zr and one As atom. In the seventh O site, O is bonded in a single-bond geometry to one As atom. In the eighth O site, O is bonded in a single-bond geometry to one As atom.},

  doi          = {10.17188/1699529},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri Jan 11 00:00:00 EST 2019},

  month        = {Fri Jan 11 00:00:00 EST 2019}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1699529

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on Zr(AsO5)2 by Materials Project

Dataset The Materials Project

Zr(AsO5)2 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of one Zr(AsO5)2 sheet oriented in the (0, 0, 1) direction. Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six AsO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.04–2.20 Å. There are two inequivalent As sites. In the first As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with four equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 15–37°. There is one shorter (1.70 Å) andmore »« less
Materials Data on SrV2(AsO5)2 by Materials Project

Dataset The Materials Project

SrV2(AsO5)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.96 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra and corners with four AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of V–O bond distances ranging from 1.70–2.11 Å. In the second V5+ site, V5+ is bonded to sixmore »« less
Materials Data on K2LiTi2(AsO5)2 by Materials Project

Dataset The Materials Project

K2LiTi2(AsO5)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.72–2.79 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.67–3.07 Å. Li1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.31 Å. Theremore »« less
Materials Data on CaZnFe(AsO5)2 by Materials Project

Dataset The Materials Project

CaFeZn(AsO5)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca is bonded to six O atoms to form distorted CaO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with two equivalent ZnO6 octahedra, and corners with six equivalent AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–63°. There are a spread of Ca–O bond distances ranging from 2.37–2.49 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with four equivalent AsO4 tetrahedra, and edges with two equivalent ZnO6 octahedra. The corner-sharing octahedralmore »« less
Materials Data on BaV2(AsO5)2 by Materials Project

Dataset The Materials Project

BaV2(AsO5)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–2.91 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.64–3.30 Å. There are four inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share cornersmore »« less

Similar Records