Materials Data on KNd2CuS4 by Materials Project

doi:10.17188/1188099

Title: Materials Data on KNd2CuS4 by Materials Project

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Abstract

KNd2CuS4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.21–3.82 Å. Nd3+ is bonded to six S2- atoms to form NdS6 octahedra that share corners with three equivalent NdS6 octahedra, a cornercorner with one CuS4 tetrahedra, edges with five equivalent NdS6 octahedra, and edges with two equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 0–38°. There are a spread of Nd–S bond distances ranging from 2.78–2.90 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent NdS6 octahedra, corners with two equivalent CuS4 tetrahedra, and edges with four equivalent NdS6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are two shorter (2.35 Å) and two longer (2.41 Å) Cu–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted square co-planar geometry to two equivalent K1+ and four equivalent Nd3+ atoms. In the second S2- site, S2- is bonded to two equivalent K1+, three equivalent Nd3+, and one Cu1+ atom to form a mixture of distortedmore »« less

Authors:: The Materials Project

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

Other Number(s):: mp-11603

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; KNd2CuS4; Cu-K-Nd-S

OSTI Identifier:: 1188099

DOI:: https://doi.org/10.17188/1188099

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                    The Materials Project. Materials Data on KNd2CuS4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1188099.

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                    The Materials Project. Materials Data on KNd2CuS4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1188099

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                    The Materials Project. 2020.  
"Materials Data on KNd2CuS4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1188099.  https://www.osti.gov/servlets/purl/1188099. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1188099,

  title        = {Materials Data on KNd2CuS4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {KNd2CuS4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.21–3.82 Å. Nd3+ is bonded to six S2- atoms to form NdS6 octahedra that share corners with three equivalent NdS6 octahedra, a cornercorner with one CuS4 tetrahedra, edges with five equivalent NdS6 octahedra, and edges with two equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 0–38°. There are a spread of Nd–S bond distances ranging from 2.78–2.90 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent NdS6 octahedra, corners with two equivalent CuS4 tetrahedra, and edges with four equivalent NdS6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are two shorter (2.35 Å) and two longer (2.41 Å) Cu–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted square co-planar geometry to two equivalent K1+ and four equivalent Nd3+ atoms. In the second S2- site, S2- is bonded to two equivalent K1+, three equivalent Nd3+, and one Cu1+ atom to form a mixture of distorted edge, corner, and face-sharing SK2Nd3Cu octahedra. The corner-sharing octahedral tilt angles are 66°. In the third S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent K1+, two equivalent Nd3+, and two equivalent Cu1+ atoms.},

  doi          = {10.17188/1188099},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

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

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

}

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DOI: https://doi.org/10.17188/1188099

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