Materials Data on Na2Gd2MgSi4(O6F)2 by Materials Project

doi:10.17188/1269886

Title: Materials Data on Na2Gd2MgSi4(O6F)2 by Materials Project

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Abstract

Na2MgGd2Si4(O6F)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.41–2.99 Å. The Na–F bond length is 2.33 Å. Mg2+ is bonded to four O2- and two equivalent F1- atoms to form MgO4F2 octahedra that share corners with four SiO4 tetrahedra. All Mg–O bond lengths are 2.11 Å. Both Mg–F bond lengths are 1.99 Å. Gd3+ is bonded in a 7-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Gd–O bond distances ranging from 2.29–2.91 Å. Both Gd–F bond lengths are 2.50 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO4F2 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO4F2 octahedra and corners with two equivalentmore »« less

Authors:: The Materials Project

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

Other Number(s):: mp-557538

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; Na2Gd2MgSi4(O6F)2; F-Gd-Mg-Na-O-Si

OSTI Identifier:: 1269886

DOI:: https://doi.org/10.17188/1269886

Citation Formats


                    The Materials Project. Materials Data on Na2Gd2MgSi4(O6F)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1269886.

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                    The Materials Project. Materials Data on Na2Gd2MgSi4(O6F)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1269886

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                    The Materials Project. 2020.  
"Materials Data on Na2Gd2MgSi4(O6F)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1269886.  https://www.osti.gov/servlets/purl/1269886. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1269886,

  title        = {Materials Data on Na2Gd2MgSi4(O6F)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na2MgGd2Si4(O6F)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.41–2.99 Å. The Na–F bond length is 2.33 Å. Mg2+ is bonded to four O2- and two equivalent F1- atoms to form MgO4F2 octahedra that share corners with four SiO4 tetrahedra. All Mg–O bond lengths are 2.11 Å. Both Mg–F bond lengths are 1.99 Å. Gd3+ is bonded in a 7-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Gd–O bond distances ranging from 2.29–2.91 Å. Both Gd–F bond lengths are 2.50 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO4F2 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO4F2 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Gd3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Gd3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one Gd3+, and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Gd3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Mg2+, one Gd3+, and one Si4+ atom. F1- is bonded in a 4-coordinate geometry to one Na1+, one Mg2+, and two equivalent Gd3+ atoms.},

  doi          = {10.17188/1269886},

  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/10.17188/1269886

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