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Title: Materials Data on Mg5B3O9F by Materials Project

Abstract

Mg5B3O9F crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are five inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra and edges with three MgO5F octahedra. The corner-sharing octahedra tilt angles range from 56–69°. There are a spread of Mg–O bond distances ranging from 2.07–2.24 Å. In the second Mg2+ site, Mg2+ is bonded to five O2- and one F1- atom to form a mixture of corner and edge-sharing MgO5F octahedra. The corner-sharing octahedra tilt angles range from 50–69°. There are a spread of Mg–O bond distances ranging from 2.08–2.13 Å. The Mg–F bond length is 2.00 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 56–69°. There are a spread of Mg–O bond distances ranging from 2.07–2.24 Å. In the fourth Mg2+ site, Mg2+ is bonded to five O2- and one F1- atom to form distorted MgO5F octahedra that share corners with eight MgO6 octahedra and edges with two MgO5F octahedra. The corner-sharing octahedra tilt angles rangemore » from 49–62°. There are a spread of Mg–O bond distances ranging from 2.07–2.18 Å. The Mg–F bond length is 2.01 Å. In the fifth Mg2+ site, Mg2+ is bonded to five O2- and one F1- atom to form a mixture of corner and edge-sharing MgO5F octahedra. The corner-sharing octahedra tilt angles range from 49–69°. There are a spread of Mg–O bond distances ranging from 2.08–2.14 Å. The Mg–F bond length is 2.01 Å. There are three inequivalent B3+ sites. In the first 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 1.39–1.41 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. In the third 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 1.39–1.41 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one B3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Mg2+ and one B3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Mg2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one B3+ atom. In the fifth O2- site, O2- is bonded to three Mg2+ and one B3+ atom to form distorted corner-sharing OMg3B trigonal pyramids. In the sixth O2- site, O2- is bonded to three Mg2+ and one B3+ atom to form distorted corner-sharing OMg3B trigonal pyramids. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Mg2+ and one B3+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Mg2+ and one B3+ atom. F1- is bonded in a distorted trigonal planar geometry to three Mg2+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-560026
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; Mg5B3O9F; B-F-Mg-O
OSTI Identifier:
1271225
DOI:
https://doi.org/10.17188/1271225

Citation Formats

The Materials Project. Materials Data on Mg5B3O9F by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1271225.
The Materials Project. Materials Data on Mg5B3O9F by Materials Project. United States. doi:https://doi.org/10.17188/1271225
The Materials Project. 2020. "Materials Data on Mg5B3O9F by Materials Project". United States. doi:https://doi.org/10.17188/1271225. https://www.osti.gov/servlets/purl/1271225. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1271225,
title = {Materials Data on Mg5B3O9F by Materials Project},
author = {The Materials Project},
abstractNote = {Mg5B3O9F crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are five inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra and edges with three MgO5F octahedra. The corner-sharing octahedra tilt angles range from 56–69°. There are a spread of Mg–O bond distances ranging from 2.07–2.24 Å. In the second Mg2+ site, Mg2+ is bonded to five O2- and one F1- atom to form a mixture of corner and edge-sharing MgO5F octahedra. The corner-sharing octahedra tilt angles range from 50–69°. There are a spread of Mg–O bond distances ranging from 2.08–2.13 Å. The Mg–F bond length is 2.00 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 56–69°. There are a spread of Mg–O bond distances ranging from 2.07–2.24 Å. In the fourth Mg2+ site, Mg2+ is bonded to five O2- and one F1- atom to form distorted MgO5F octahedra that share corners with eight MgO6 octahedra and edges with two MgO5F octahedra. The corner-sharing octahedra tilt angles range from 49–62°. There are a spread of Mg–O bond distances ranging from 2.07–2.18 Å. The Mg–F bond length is 2.01 Å. In the fifth Mg2+ site, Mg2+ is bonded to five O2- and one F1- atom to form a mixture of corner and edge-sharing MgO5F octahedra. The corner-sharing octahedra tilt angles range from 49–69°. There are a spread of Mg–O bond distances ranging from 2.08–2.14 Å. The Mg–F bond length is 2.01 Å. There are three inequivalent B3+ sites. In the first 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 1.39–1.41 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. In the third 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 1.39–1.41 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one B3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Mg2+ and one B3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Mg2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one B3+ atom. In the fifth O2- site, O2- is bonded to three Mg2+ and one B3+ atom to form distorted corner-sharing OMg3B trigonal pyramids. In the sixth O2- site, O2- is bonded to three Mg2+ and one B3+ atom to form distorted corner-sharing OMg3B trigonal pyramids. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Mg2+ and one B3+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Mg2+ and one B3+ atom. F1- is bonded in a distorted trigonal planar geometry to three Mg2+ atoms.},
doi = {10.17188/1271225},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}