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Title: Materials Data on CaMgB6O17 by Materials Project

Abstract

CaMgB6O17 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Ca is bonded to eight O atoms to form distorted CaO8 hexagonal bipyramids that share corners with two equivalent BO4 tetrahedra, edges with two equivalent CaO8 hexagonal bipyramids, and edges with four equivalent BO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.47–2.53 Å. Mg is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.00–2.66 Å. There are three inequivalent B sites. In the first B site, B is bonded to four O atoms to form BO4 tetrahedra that share a cornercorner with one CaO8 hexagonal bipyramid and a cornercorner with one BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.49 Å. In the second B site, B is bonded to four O atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and edges with two equivalent CaO8 hexagonal bipyramids. There are a spread of B–O bond distances ranging from 1.43–1.48 Å. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.35 Å) andmore » two longer (1.39 Å) B–O bond length. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the third O site, O is bonded in a single-bond geometry to one B atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two equivalent Ca and one B atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to two equivalent Mg atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Mg and one O atom. The O–O bond length is 1.24 Å. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Mg and one B atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the ninth O site, O is bonded in a bent 120 degrees geometry to two B atoms.« less

Publication Date:
Other Number(s):
mp-1182424
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; CaMgB6O17; B-Ca-Mg-O
OSTI Identifier:
1727451
DOI:
https://doi.org/10.17188/1727451

Citation Formats

The Materials Project. Materials Data on CaMgB6O17 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1727451.
The Materials Project. Materials Data on CaMgB6O17 by Materials Project. United States. doi:https://doi.org/10.17188/1727451
The Materials Project. 2020. "Materials Data on CaMgB6O17 by Materials Project". United States. doi:https://doi.org/10.17188/1727451. https://www.osti.gov/servlets/purl/1727451. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1727451,
title = {Materials Data on CaMgB6O17 by Materials Project},
author = {The Materials Project},
abstractNote = {CaMgB6O17 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Ca is bonded to eight O atoms to form distorted CaO8 hexagonal bipyramids that share corners with two equivalent BO4 tetrahedra, edges with two equivalent CaO8 hexagonal bipyramids, and edges with four equivalent BO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.47–2.53 Å. Mg is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.00–2.66 Å. There are three inequivalent B sites. In the first B site, B is bonded to four O atoms to form BO4 tetrahedra that share a cornercorner with one CaO8 hexagonal bipyramid and a cornercorner with one BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.49 Å. In the second B site, B is bonded to four O atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and edges with two equivalent CaO8 hexagonal bipyramids. There are a spread of B–O bond distances ranging from 1.43–1.48 Å. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.35 Å) and two longer (1.39 Å) B–O bond length. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the third O site, O is bonded in a single-bond geometry to one B atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two equivalent Ca and one B atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to two equivalent Mg atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Mg and one O atom. The O–O bond length is 1.24 Å. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Mg and one B atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the ninth O site, O is bonded in a bent 120 degrees geometry to two B atoms.},
doi = {10.17188/1727451},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}