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Title: Materials Data on Ba2NaTi2MnRe2Si8HO26F by Materials Project

Abstract

NaBa2Ti2Re2MnSi8HO26F crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.74 Å. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to one H1+ and ten O2- atoms. The Ba–H bond length is 2.72 Å. There are a spread of Ba–O bond distances ranging from 2.76–3.29 Å. In the second Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to one H1+ and ten O2- atoms. The Ba–H bond length is 2.92 Å. There are a spread of Ba–O bond distances ranging from 2.74–3.37 Å. Ti+3.50+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four SiO4 tetrahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one ReO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.30 Å. Re3+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six SiO4 tetrahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one MnO4F trigonal bipyramid. There are a spread of Re–O bond distancesmore » ranging from 1.96–2.14 Å. Mn2+ is bonded to four O2- and one F1- atom to form distorted MnO4F trigonal bipyramids that share corners with four SiO4 tetrahedra and edges with two equivalent ReO6 octahedra. There are two shorter (2.10 Å) and two longer (2.13 Å) Mn–O bond lengths. The Mn–F bond length is 1.90 Å. There are four 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 TiO6 octahedra, a cornercorner with one ReO6 octahedra, corners with two SiO4 tetrahedra, and a cornercorner with one MnO4F trigonal bipyramid. The corner-sharing octahedra tilt angles range from 42–45°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with two equivalent ReO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–52°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with two equivalent ReO6 octahedra, corners with two SiO4 tetrahedra, and a cornercorner with one MnO4F trigonal bipyramid. The corner-sharing octahedra tilt angles range from 32–59°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one ReO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–55°. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. H1+ is bonded in a bent 120 degrees geometry to two Ba2+ atoms. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Re3+, one Mn2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti+3.50+, one Re3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Re3+, one Mn2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti+3.50+, one Re3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a distorted L-shaped geometry to two Ba2+ and two equivalent Ti+3.50+ atoms. In the ninth O2- site, O2- is bonded in a distorted L-shaped geometry to two Ba2+ and two equivalent Ti+3.50+ atoms. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Re3+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Re3+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Ti+3.50+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ba2+, one Ti+3.50+, and one Si4+ atom. F1- is bonded in a single-bond geometry to one Mn2+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1215061
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; Ba2NaTi2MnRe2Si8HO26F; Ba-F-H-Mn-Na-O-Re-Si-Ti
OSTI Identifier:
1691287
DOI:
https://doi.org/10.17188/1691287

Citation Formats

The Materials Project. Materials Data on Ba2NaTi2MnRe2Si8HO26F by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1691287.
The Materials Project. Materials Data on Ba2NaTi2MnRe2Si8HO26F by Materials Project. United States. doi:https://doi.org/10.17188/1691287
The Materials Project. 2020. "Materials Data on Ba2NaTi2MnRe2Si8HO26F by Materials Project". United States. doi:https://doi.org/10.17188/1691287. https://www.osti.gov/servlets/purl/1691287. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1691287,
title = {Materials Data on Ba2NaTi2MnRe2Si8HO26F by Materials Project},
author = {The Materials Project},
abstractNote = {NaBa2Ti2Re2MnSi8HO26F crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.74 Å. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to one H1+ and ten O2- atoms. The Ba–H bond length is 2.72 Å. There are a spread of Ba–O bond distances ranging from 2.76–3.29 Å. In the second Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to one H1+ and ten O2- atoms. The Ba–H bond length is 2.92 Å. There are a spread of Ba–O bond distances ranging from 2.74–3.37 Å. Ti+3.50+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four SiO4 tetrahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one ReO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.30 Å. Re3+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six SiO4 tetrahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one MnO4F trigonal bipyramid. There are a spread of Re–O bond distances ranging from 1.96–2.14 Å. Mn2+ is bonded to four O2- and one F1- atom to form distorted MnO4F trigonal bipyramids that share corners with four SiO4 tetrahedra and edges with two equivalent ReO6 octahedra. There are two shorter (2.10 Å) and two longer (2.13 Å) Mn–O bond lengths. The Mn–F bond length is 1.90 Å. There are four 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 TiO6 octahedra, a cornercorner with one ReO6 octahedra, corners with two SiO4 tetrahedra, and a cornercorner with one MnO4F trigonal bipyramid. The corner-sharing octahedra tilt angles range from 42–45°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with two equivalent ReO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–52°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with two equivalent ReO6 octahedra, corners with two SiO4 tetrahedra, and a cornercorner with one MnO4F trigonal bipyramid. The corner-sharing octahedra tilt angles range from 32–59°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one ReO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–55°. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. H1+ is bonded in a bent 120 degrees geometry to two Ba2+ atoms. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Re3+, one Mn2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti+3.50+, one Re3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Re3+, one Mn2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti+3.50+, one Re3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a distorted L-shaped geometry to two Ba2+ and two equivalent Ti+3.50+ atoms. In the ninth O2- site, O2- is bonded in a distorted L-shaped geometry to two Ba2+ and two equivalent Ti+3.50+ atoms. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Re3+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Re3+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Ti+3.50+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ba2+, one Ti+3.50+, and one Si4+ atom. F1- is bonded in a single-bond geometry to one Mn2+ atom.},
doi = {10.17188/1691287},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}