skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

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

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 » 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.« less

Publication Date:
Other Number(s):
mp-557538
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Na2Gd2MgSi4(O6F)2; F-Gd-Mg-Na-O-Si
OSTI Identifier:
1269886
DOI:
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.
The Materials Project. Materials Data on Na2Gd2MgSi4(O6F)2 by Materials Project. United States. doi:10.17188/1269886.
The Materials Project. 2020. "Materials Data on Na2Gd2MgSi4(O6F)2 by Materials Project". United States. doi:10.17188/1269886. https://www.osti.gov/servlets/purl/1269886. Pub date:Wed Apr 29 00:00:00 EDT 2020
@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 = {2020},
month = {4}
}

Dataset:

Save / Share: