Materials Data on NdCO4 by Materials Project

doi:10.17188/1651474

Title: Materials Data on NdCO4 by Materials Project

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Abstract

NdCO4 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are three inequivalent Nd sites. In the first Nd site, Nd is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Nd–O bond distances ranging from 2.44–2.58 Å. In the second Nd site, Nd is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Nd–O bond distances ranging from 2.44–2.64 Å. In the third Nd site, Nd is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Nd–O bond distances ranging from 2.43–2.64 Å. There are six inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. All C–O bond lengths are 1.29 Å. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. In the third C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. In the fourth C site, Cmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1205188

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; NdCO4; C-Nd-O

OSTI Identifier:: 1651474

DOI:: https://doi.org/10.17188/1651474

Citation Formats


                    The Materials Project. Materials Data on NdCO4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1651474.

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                    The Materials Project. Materials Data on NdCO4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1651474

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                    The Materials Project. 2020.  
"Materials Data on NdCO4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1651474.  https://www.osti.gov/servlets/purl/1651474. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1651474,

  title        = {Materials Data on NdCO4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NdCO4 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are three inequivalent Nd sites. In the first Nd site, Nd is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Nd–O bond distances ranging from 2.44–2.58 Å. In the second Nd site, Nd is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Nd–O bond distances ranging from 2.44–2.64 Å. In the third Nd site, Nd is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Nd–O bond distances ranging from 2.43–2.64 Å. There are six inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. All C–O bond lengths are 1.29 Å. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. In the third C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. In the fourth C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the fifth C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. In the sixth C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. There are seventeen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to two equivalent Nd and one C atom. In the second O site, O is bonded in a distorted single-bond geometry to two Nd and one C atom. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent Nd and one C atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two Nd and one C atom. In the fifth O site, O is bonded in a distorted single-bond geometry to two equivalent Nd and one C atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two Nd and one C atom. In the seventh O site, O is bonded in a distorted single-bond geometry to two equivalent Nd and one C atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two Nd and one C atom. In the ninth O site, O is bonded in a distorted single-bond geometry to two equivalent Nd and one C atom. In the tenth O site, O is bonded in a distorted single-bond geometry to two Nd and one C atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to two equivalent Nd and one C atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to two Nd and one C atom. In the thirteenth O site, O is bonded in a trigonal planar geometry to three equivalent Nd atoms. In the fourteenth O site, O is bonded in a trigonal planar geometry to three equivalent Nd atoms. In the fifteenth O site, O is bonded in a trigonal planar geometry to three equivalent Nd atoms. In the sixteenth O site, O is bonded in a trigonal non-coplanar geometry to three Nd atoms. In the seventeenth O site, O is bonded in a trigonal non-coplanar geometry to three Nd atoms.},

  doi          = {10.17188/1651474},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1651474

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