Materials Data on Na3Nd(BO3)2 by Materials Project

doi:10.17188/1270505

Title: Materials Data on Na3Nd(BO3)2 by Materials Project

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Abstract

Na3Nd(BO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to seven O2- atoms to form distorted NaO7 pentagonal bipyramids that share a cornercorner with one NdO8 hexagonal bipyramid, an edgeedge with one NdO8 hexagonal bipyramid, an edgeedge with one NaO7 pentagonal bipyramid, and faces with two equivalent NdO8 hexagonal bipyramids. There are a spread of Na–O bond distances ranging from 2.39–2.68 Å. In the second Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.39 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.69 Å. Nd3+ is bonded to eight O2- atoms to form distorted NdO8 hexagonal bipyramids that share corners with two equivalent NdO8 hexagonal bipyramids, a cornercorner with one NaO7 pentagonal bipyramid, an edgeedge with one NdO8 hexagonal bipyramid, an edgeedge with one NaO7 pentagonal bipyramid, and faces with two equivalent NaO7 pentagonal bipyramids. There are a spread of Nd–O bond distances ranging from 2.39–2.54 Å. There aremore »« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-558805

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; Na3Nd(BO3)2; B-Na-Nd-O

OSTI Identifier:: 1270505

DOI:: https://doi.org/10.17188/1270505

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                    The Materials Project. Materials Data on Na3Nd(BO3)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1270505.

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                    The Materials Project. Materials Data on Na3Nd(BO3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1270505

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                    The Materials Project. 2020.  
"Materials Data on Na3Nd(BO3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1270505.  https://www.osti.gov/servlets/purl/1270505. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1270505,

  title        = {Materials Data on Na3Nd(BO3)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na3Nd(BO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to seven O2- atoms to form distorted NaO7 pentagonal bipyramids that share a cornercorner with one NdO8 hexagonal bipyramid, an edgeedge with one NdO8 hexagonal bipyramid, an edgeedge with one NaO7 pentagonal bipyramid, and faces with two equivalent NdO8 hexagonal bipyramids. There are a spread of Na–O bond distances ranging from 2.39–2.68 Å. In the second Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.39 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.69 Å. Nd3+ is bonded to eight O2- atoms to form distorted NdO8 hexagonal bipyramids that share corners with two equivalent NdO8 hexagonal bipyramids, a cornercorner with one NaO7 pentagonal bipyramid, an edgeedge with one NdO8 hexagonal bipyramid, an edgeedge with one NaO7 pentagonal bipyramid, and faces with two equivalent NaO7 pentagonal bipyramids. There are a spread of Nd–O bond distances ranging from 2.39–2.54 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.41 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, two equivalent Nd3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Nd3+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+, one Nd3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Nd3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+, one Nd3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, two equivalent Nd3+, and one B3+ atom.},

  doi          = {10.17188/1270505},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1270505

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