Materials Data on Pr2(NiAs)3 by Materials Project

doi:10.17188/1656304

Title: Materials Data on Pr2(NiAs)3 by Materials Project

Dataset
Other Related Research

Abstract

Pr2(NiAs)3 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one Pr2(NiAs)3 ribbon oriented in the (0, 0, 1) direction. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a linear geometry to one Ni1+ and one As3- atom. The Pr–Ni bond length is 2.25 Å. The Pr–As bond length is 2.64 Å. In the second Pr3+ site, Pr3+ is bonded in a linear geometry to one Ni1+ and one As3- atom. The Pr–Ni bond length is 2.25 Å. The Pr–As bond length is 2.64 Å. There are three inequivalent Ni1+ sites. In the first Ni1+ site, Ni1+ is bonded in a linear geometry to one Pr3+ and one As3- atom. The Ni–As bond length is 2.17 Å. In the second Ni1+ site, Ni1+ is bonded in a linear geometry to one Pr3+ and one As3- atom. The Ni–As bond length is 2.17 Å. In the third Ni1+ site, Ni1+ is bonded in a linear geometry to two As3- atoms. Both Ni–As bond lengths are 2.21 Å. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a linear geometry to one Pr3+ andmore »« less

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-1207175

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; Pr2(NiAs)3; As-Ni-Pr

OSTI Identifier:: 1656304

DOI:: https://doi.org/10.17188/1656304

Citation Formats


                    The Materials Project. Materials Data on Pr2(NiAs)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1656304.

Copy to clipboard


                    The Materials Project. Materials Data on Pr2(NiAs)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1656304

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on Pr2(NiAs)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1656304.  https://www.osti.gov/servlets/purl/1656304. Pub date:Wed Jul 15 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1656304,

  title        = {Materials Data on Pr2(NiAs)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Pr2(NiAs)3 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one Pr2(NiAs)3 ribbon oriented in the (0, 0, 1) direction. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a linear geometry to one Ni1+ and one As3- atom. The Pr–Ni bond length is 2.25 Å. The Pr–As bond length is 2.64 Å. In the second Pr3+ site, Pr3+ is bonded in a linear geometry to one Ni1+ and one As3- atom. The Pr–Ni bond length is 2.25 Å. The Pr–As bond length is 2.64 Å. There are three inequivalent Ni1+ sites. In the first Ni1+ site, Ni1+ is bonded in a linear geometry to one Pr3+ and one As3- atom. The Ni–As bond length is 2.17 Å. In the second Ni1+ site, Ni1+ is bonded in a linear geometry to one Pr3+ and one As3- atom. The Ni–As bond length is 2.17 Å. In the third Ni1+ site, Ni1+ is bonded in a linear geometry to two As3- atoms. Both Ni–As bond lengths are 2.21 Å. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a linear geometry to one Pr3+ and one Ni1+ atom. In the second As3- site, As3- is bonded in a linear geometry to one Pr3+ and one Ni1+ atom. In the third As3- site, As3- is bonded in a linear geometry to two Ni1+ atoms.},

  doi          = {10.17188/1656304},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1656304

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on Pr2(ReB2)3 by Materials Project

Dataset The Materials Project

Pr2Re3B6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Pr3+ is bonded in a 10-coordinate geometry to ten B3- atoms. There are a spread of Pr–B bond distances ranging from 2.76–3.20 Å. There are two inequivalent Re4+ sites. In the first Re4+ site, Re4+ is bonded in a 8-coordinate geometry to eight B3- atoms. There are a spread of Re–B bond distances ranging from 2.26–2.42 Å. In the second Re4+ site, Re4+ is bonded in a 6-coordinate geometry to six B3- atoms. There are a spread of Re–B bond distances ranging from 2.14–2.31 Å. There are threemore »« less
Materials Data on Pr2(ZnGe2)3 by Materials Project

Dataset The Materials Project

Pr2(ZnGe2)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 8-coordinate geometry to six Zn and eight Ge atoms. There are two shorter (3.28 Å) and four longer (3.35 Å) Pr–Zn bond lengths. There are a spread of Pr–Ge bond distances ranging from 3.13–3.23 Å. In the second Pr site, Pr is bonded in a 8-coordinate geometry to six Zn and eight Ge atoms. There are two shorter (3.29 Å) and four longer (3.42 Å) Pr–Zn bond lengths. There are a spreadmore »« less
Materials Data on Pr2(Zn2Ge)3 by Materials Project

Dataset The Materials Project

Pr2(Zn2Ge)3 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Pr is bonded in a 6-coordinate geometry to nine Zn and six equivalent Ge atoms. There are three shorter (3.27 Å) and six longer (3.45 Å) Pr–Zn bond lengths. All Pr–Ge bond lengths are 3.17 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 3-coordinate geometry to four equivalent Pr and three equivalent Ge atoms. There are one shorter (2.54 Å) and two longer (2.65 Å) Zn–Ge bond lengths. In the second Zn site, Zn is bonded in a 2-coordinatemore »« less
Materials Data on Pr2(SeO3)3 by Materials Project

Dataset The Materials Project

Pr2Se3O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Pr4+ sites. In the first Pr4+ site, Pr4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.43–2.65 Å. In the second Pr4+ site, Pr4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.43–2.67 Å. In the third Pr4+ site, Pr4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging frommore »« less
Materials Data on Pr2(CuSn)3 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

Similar Records