Materials Data on Fe(NiAs)2 by Materials Project

doi:10.17188/1651933

Title: Materials Data on Fe(NiAs)2 by Materials Project

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Abstract

Fe(NiAs)2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to five As3- atoms to form distorted FeAs5 trigonal bipyramids that share corners with four equivalent FeAs5 square pyramids, corners with six NiAs4 tetrahedra, edges with two equivalent FeAs5 square pyramids, and edges with six NiAs4 tetrahedra. There are one shorter (2.42 Å) and four longer (2.53 Å) Fe–As bond lengths. In the second Fe2+ site, Fe2+ is bonded to five As3- atoms to form distorted FeAs5 square pyramids that share corners with five equivalent FeAs5 square pyramids, corners with six NiAs4 tetrahedra, corners with two equivalent FeAs5 trigonal bipyramids, edges with six NiAs4 tetrahedra, and an edgeedge with one FeAs5 trigonal bipyramid. There are a spread of Fe–As bond distances ranging from 2.48–2.55 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with two equivalent FeAs5 square pyramids, corners with ten NiAs4 tetrahedra, a cornercorner with one FeAs5 trigonal bipyramid, edges with two equivalent FeAs5 square pyramids, edges with two equivalent NiAs4 tetrahedra, and an edgeedgemore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-22

Other Number(s):: mp-1224728

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; Fe(NiAs)2; As-Fe-Ni

OSTI Identifier:: 1651933

DOI:: https://doi.org/10.17188/1651933

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                    The Materials Project. Materials Data on Fe(NiAs)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1651933.

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                    The Materials Project. Materials Data on Fe(NiAs)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1651933

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                    The Materials Project. 2020.  
"Materials Data on Fe(NiAs)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1651933.  https://www.osti.gov/servlets/purl/1651933. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1651933,

  title        = {Materials Data on Fe(NiAs)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Fe(NiAs)2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to five As3- atoms to form distorted FeAs5 trigonal bipyramids that share corners with four equivalent FeAs5 square pyramids, corners with six NiAs4 tetrahedra, edges with two equivalent FeAs5 square pyramids, and edges with six NiAs4 tetrahedra. There are one shorter (2.42 Å) and four longer (2.53 Å) Fe–As bond lengths. In the second Fe2+ site, Fe2+ is bonded to five As3- atoms to form distorted FeAs5 square pyramids that share corners with five equivalent FeAs5 square pyramids, corners with six NiAs4 tetrahedra, corners with two equivalent FeAs5 trigonal bipyramids, edges with six NiAs4 tetrahedra, and an edgeedge with one FeAs5 trigonal bipyramid. There are a spread of Fe–As bond distances ranging from 2.48–2.55 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with two equivalent FeAs5 square pyramids, corners with ten NiAs4 tetrahedra, a cornercorner with one FeAs5 trigonal bipyramid, edges with two equivalent FeAs5 square pyramids, edges with two equivalent NiAs4 tetrahedra, and an edgeedge with one FeAs5 trigonal bipyramid. There are a spread of Ni–As bond distances ranging from 2.28–2.33 Å. In the second Ni2+ site, Ni2+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with two equivalent FeAs5 square pyramids, corners with ten NiAs4 tetrahedra, a cornercorner with one FeAs5 trigonal bipyramid, edges with two equivalent FeAs5 square pyramids, edges with two NiAs4 tetrahedra, and an edgeedge with one FeAs5 trigonal bipyramid. There are a spread of Ni–As bond distances ranging from 2.29–2.33 Å. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to two equivalent Fe2+ and six Ni2+ atoms. In the second As3- site, As3- is bonded in a 7-coordinate geometry to one Fe2+ and six Ni2+ atoms. In the third As3- site, As3- is bonded in a distorted hexagonal planar geometry to three Fe2+ and three Ni2+ atoms.},

  doi          = {10.17188/1651933},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1651933

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