Materials Data on Ca2Nd3Si3O13 by Materials Project

doi:10.17188/1705596

Title: Materials Data on Ca2Nd3Si3O13 by Materials Project

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Abstract

Ca2Nd3Si3O13 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.89 Å. Nd is bonded to seven O atoms to form distorted NdO7 pentagonal bipyramids that share corners with six equivalent NdO7 pentagonal bipyramids, corners with four equivalent SiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Nd–O bond distances ranging from 2.37–2.65 Å. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four equivalent NdO7 pentagonal bipyramids and an edgeedge with one NdO7 pentagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. There are four inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two equivalent Ca, one Nd, and one Si atom. In the second O site, O is bonded in a trigonal planar geometry to three equivalent Nd atoms. In the third O site, O is bonded in a 4-coordinate geometry to two equivalent Ca, one Nd, and one Si atom. In the fourth O site, O is bonded in amore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1214181

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; Ca2Nd3Si3O13; Ca-Nd-O-Si

OSTI Identifier:: 1705596

DOI:: https://doi.org/10.17188/1705596

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                    The Materials Project. Materials Data on Ca2Nd3Si3O13 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1705596.

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                    The Materials Project. Materials Data on Ca2Nd3Si3O13 by Materials Project.  United States.  doi:https://doi.org/10.17188/1705596

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                    The Materials Project. 2020.  
"Materials Data on Ca2Nd3Si3O13 by Materials Project".  United States.  doi:https://doi.org/10.17188/1705596.  https://www.osti.gov/servlets/purl/1705596. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1705596,

  title        = {Materials Data on Ca2Nd3Si3O13 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca2Nd3Si3O13 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.89 Å. Nd is bonded to seven O atoms to form distorted NdO7 pentagonal bipyramids that share corners with six equivalent NdO7 pentagonal bipyramids, corners with four equivalent SiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Nd–O bond distances ranging from 2.37–2.65 Å. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four equivalent NdO7 pentagonal bipyramids and an edgeedge with one NdO7 pentagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. There are four inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two equivalent Ca, one Nd, and one Si atom. In the second O site, O is bonded in a trigonal planar geometry to three equivalent Nd atoms. In the third O site, O is bonded in a 4-coordinate geometry to two equivalent Ca, one Nd, and one Si atom. In the fourth O site, O is bonded in a 1-coordinate geometry to one Ca, two equivalent Nd, and one Si atom.},

  doi          = {10.17188/1705596},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1705596

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