Materials Data on Nd3AlSi5N10O by Materials Project

doi:10.17188/1715014

Title: Materials Data on Nd3AlSi5N10O by Materials Project

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Abstract

Nd3AlSi5N10O crystallizes in the orthorhombic Pba2 space group. The structure is three-dimensional. there are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 2-coordinate geometry to seven N3- and one O2- atom. There are a spread of Nd–N bond distances ranging from 2.38–2.90 Å. The Nd–O bond length is 2.75 Å. In the second Nd3+ site, Nd3+ is bonded in a 2-coordinate geometry to seven N3- and one O2- atom. There are a spread of Nd–N bond distances ranging from 2.39–2.90 Å. The Nd–O bond length is 2.74 Å. In the third Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Nd–N bond distances ranging from 2.57–2.72 Å. Al3+ is bonded to four N3- atoms to form AlN4 tetrahedra that share corners with five SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.85–1.91 Å. There are five inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with four SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.74–1.76 Å.more »« less

Authors:: The Materials Project

Publication Date:: 2019-01-11

Other Number(s):: mp-1173524

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; Nd3AlSi5N10O; Al-N-Nd-O-Si

OSTI Identifier:: 1715014

DOI:: https://doi.org/10.17188/1715014

Citation Formats


                    The Materials Project. Materials Data on Nd3AlSi5N10O by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1715014.

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                    The Materials Project. Materials Data on Nd3AlSi5N10O by Materials Project.  United States.  doi:https://doi.org/10.17188/1715014

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                    The Materials Project. 2019.  
"Materials Data on Nd3AlSi5N10O by Materials Project".  United States.  doi:https://doi.org/10.17188/1715014.  https://www.osti.gov/servlets/purl/1715014. Pub date:Fri Jan 11 00:00:00 EST 2019

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@article{osti_1715014,

  title        = {Materials Data on Nd3AlSi5N10O by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Nd3AlSi5N10O crystallizes in the orthorhombic Pba2 space group. The structure is three-dimensional. there are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 2-coordinate geometry to seven N3- and one O2- atom. There are a spread of Nd–N bond distances ranging from 2.38–2.90 Å. The Nd–O bond length is 2.75 Å. In the second Nd3+ site, Nd3+ is bonded in a 2-coordinate geometry to seven N3- and one O2- atom. There are a spread of Nd–N bond distances ranging from 2.39–2.90 Å. The Nd–O bond length is 2.74 Å. In the third Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Nd–N bond distances ranging from 2.57–2.72 Å. Al3+ is bonded to four N3- atoms to form AlN4 tetrahedra that share corners with five SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.85–1.91 Å. There are five inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with four SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.74–1.76 Å. In the second Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with four SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.81 Å. In the third Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with four SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.81 Å. In the fourth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.74 Å. The Si–O bond length is 1.70 Å. In the fifth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form SiN3O tetrahedra that share corners with two equivalent AlN4 tetrahedra and corners with three SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.73 Å. The Si–O bond length is 1.69 Å. There are ten inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one Nd3+ and three Si4+ atoms. In the second N3- site, N3- is bonded in a distorted trigonal planar geometry to one Nd3+, one Al3+, and two Si4+ atoms. In the third N3- site, N3- is bonded to two Nd3+, one Al3+, and one Si4+ atom to form distorted NNd2AlSi trigonal pyramids that share corners with two equivalent NNd2Si2 trigonal pyramids and edges with two NNd2AlSi trigonal pyramids. In the fourth N3- site, N3- is bonded to two Nd3+, one Al3+, and one Si4+ atom to form distorted NNd2AlSi trigonal pyramids that share corners with two equivalent NNd2Si2 trigonal pyramids and edges with two NNd2AlSi trigonal pyramids. In the fifth N3- site, N3- is bonded to two Nd3+ and two Si4+ atoms to form a mixture of distorted edge and corner-sharing NNd2Si2 trigonal pyramids. In the sixth N3- site, N3- is bonded to two Nd3+ and two Si4+ atoms to form a mixture of distorted edge and corner-sharing NNd2Si2 trigonal pyramids. In the seventh N3- site, N3- is bonded in a distorted bent 120 degrees geometry to three Nd3+ and two Si4+ atoms. In the eighth N3- site, N3- is bonded in a 2-coordinate geometry to three Nd3+, one Al3+, and one Si4+ atom. In the ninth N3- site, N3- is bonded in a distorted bent 120 degrees geometry to three Nd3+ and two Si4+ atoms. In the tenth N3- site, N3- is bonded in a distorted bent 120 degrees geometry to three Nd3+ and two Si4+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nd3+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Nd3+ and two equivalent Si4+ atoms.},

  doi          = {10.17188/1715014},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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