Materials Data on Nd(Cu2P)2 by Materials Project

doi:10.17188/1197155

Title: Materials Data on Nd(Cu2P)2 by Materials Project

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Abstract

NdCu4P2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Nd2+ sites. In the first Nd2+ site, Nd2+ is bonded in a 6-coordinate geometry to six P3- atoms. There are a spread of Nd–P bond distances ranging from 2.92–3.05 Å. In the second Nd2+ site, Nd2+ is bonded to six P3- atoms to form NdP6 octahedra that share corners with six equivalent CuP4 tetrahedra, edges with two equivalent NdP6 octahedra, and edges with four equivalent CuP4 tetrahedra. There are two shorter (2.95 Å) and four longer (2.96 Å) Nd–P bond lengths. There are six inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 2-coordinate geometry to two equivalent P3- atoms. Both Cu–P bond lengths are 2.44 Å. In the second Cu1+ site, Cu1+ is bonded in a water-like geometry to two P3- atoms. Both Cu–P bond lengths are 2.39 Å. In the third Cu1+ site, Cu1+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are two shorter (2.39 Å) and one longer (2.46 Å) Cu–P bond lengths. In the fourth Cu1+ site, Cu1+ is bonded to four P3- atoms to form CuP4 tetrahedra that share cornersmore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mp-21763

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; Nd(Cu2P)2; Cu-Nd-P

OSTI Identifier:: 1197155

DOI:: https://doi.org/10.17188/1197155

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                    The Materials Project. Materials Data on Nd(Cu2P)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1197155.

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                    The Materials Project. Materials Data on Nd(Cu2P)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1197155

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                    The Materials Project. 2020.  
"Materials Data on Nd(Cu2P)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1197155.  https://www.osti.gov/servlets/purl/1197155. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1197155,

  title        = {Materials Data on Nd(Cu2P)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NdCu4P2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Nd2+ sites. In the first Nd2+ site, Nd2+ is bonded in a 6-coordinate geometry to six P3- atoms. There are a spread of Nd–P bond distances ranging from 2.92–3.05 Å. In the second Nd2+ site, Nd2+ is bonded to six P3- atoms to form NdP6 octahedra that share corners with six equivalent CuP4 tetrahedra, edges with two equivalent NdP6 octahedra, and edges with four equivalent CuP4 tetrahedra. There are two shorter (2.95 Å) and four longer (2.96 Å) Nd–P bond lengths. There are six inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 2-coordinate geometry to two equivalent P3- atoms. Both Cu–P bond lengths are 2.44 Å. In the second Cu1+ site, Cu1+ is bonded in a water-like geometry to two P3- atoms. Both Cu–P bond lengths are 2.39 Å. In the third Cu1+ site, Cu1+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are two shorter (2.39 Å) and one longer (2.46 Å) Cu–P bond lengths. In the fourth Cu1+ site, Cu1+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with three CuP4 tetrahedra, edges with two equivalent NdP6 octahedra, and edges with two equivalent CuP4 tetrahedra. There are a spread of Cu–P bond distances ranging from 2.42–2.50 Å. In the fifth Cu1+ site, Cu1+ is bonded to four P3- atoms to form distorted CuP4 tetrahedra that share corners with three equivalent NdP6 octahedra, corners with three CuP4 tetrahedra, and edges with two equivalent CuP4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–60°. There are a spread of Cu–P bond distances ranging from 2.32–2.61 Å. In the sixth Cu1+ site, Cu1+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are one shorter (2.31 Å) and two longer (2.39 Å) Cu–P bond lengths. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to three Nd2+ and six Cu1+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Nd2+ and seven Cu1+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to four Nd2+ and five Cu1+ atoms.},

  doi          = {10.17188/1197155},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1197155

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