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Title: Materials Data on KMg14BO15 by Materials Project

Abstract

KMg14BO15 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. K is bonded in a 5-coordinate geometry to five O atoms. There are a spread of K–O bond distances ranging from 2.27–2.68 Å. There are ten inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 2°. There are a spread of Mg–O bond distances ranging from 1.96–2.25 Å. In the second Mg site, Mg is bonded in a T-shaped geometry to three O atoms. There are one shorter (1.97 Å) and two longer (2.25 Å) Mg–O bond lengths. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with seven MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Mg–O bond distances ranging from 2.13–2.25 Å. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra thatmore » share corners with six MgO6 octahedra, edges with five MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–29°. There are a spread of Mg–O bond distances ranging from 1.99–2.32 Å. In the fifth Mg site, Mg is bonded in a square co-planar geometry to four O atoms. There are a spread of Mg–O bond distances ranging from 2.05–2.24 Å. In the sixth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, edges with six MgO6 octahedra, and edges with four equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Mg–O bond distances ranging from 2.13–2.25 Å. In the seventh Mg site, Mg is bonded to six O atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–12°. There are a spread of Mg–O bond distances ranging from 2.10–2.26 Å. In the eighth Mg site, Mg is bonded to six O atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Mg–O bond distances ranging from 2.04–2.25 Å. In the ninth Mg site, Mg is bonded to five O atoms to form distorted MgO5 square pyramids that share corners with two equivalent MgO6 octahedra, corners with three equivalent MgO5 square pyramids, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 6–34°. There are a spread of Mg–O bond distances ranging from 1.92–2.26 Å. In the tenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four equivalent MgO6 octahedra, corners with two equivalent MgO5 square pyramids, and edges with nine MgO6 octahedra. The corner-sharing octahedra tilt angles range from 6–17°. There are a spread of Mg–O bond distances ranging from 2.02–2.26 Å. B is bonded in a distorted trigonal planar geometry to three O atoms. There is one shorter (1.46 Å) and two longer (1.48 Å) B–O bond length. There are eleven inequivalent O sites. In the first O site, O is bonded to five Mg atoms to form OMg5 square pyramids that share a cornercorner with one OMg5B octahedra, corners with two equivalent OMg5 square pyramids, and edges with eight OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O site, O is bonded to one K and five Mg atoms to form distorted OKMg5 octahedra that share corners with four OKMg5 octahedra and edges with ten OMg6 octahedra. The corner-sharing octahedra tilt angles range from 12–13°. In the third O site, O is bonded to five Mg and one B atom to form distorted OMg5B octahedra that share corners with four OKMg5 octahedra, a cornercorner with one OMg5 square pyramid, and edges with eight OMg6 octahedra. The corner-sharing octahedra tilt angles range from 7–13°. In the fourth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra, edges with five OK2Mg4 octahedra, and edges with two equivalent OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 0–11°. In the fifth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with nine OKMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the sixth O site, O is bonded to two equivalent K and four Mg atoms to form OK2Mg4 octahedra that share corners with six OMg6 octahedra and edges with ten OKMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–17°. In the seventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, edges with ten OMg5B octahedra, and edges with two equivalent OMg5 square pyramids. The corner-sharing octahedral tilt angles are 2°. In the eighth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra and edges with six OKMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the ninth O site, O is bonded in a square co-planar geometry to four Mg atoms. In the tenth O site, O is bonded to one K and five Mg atoms to form OKMg5 octahedra that share corners with four equivalent OKMg5 octahedra, edges with ten OKMg5 octahedra, and an edgeedge with one OMg5 square pyramid. The corner-sharing octahedra tilt angles range from 1–18°. In the eleventh O site, O is bonded in a 1-coordinate geometry to four Mg and one B atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-1035758
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; KMg14BO15; B-K-Mg-O
OSTI Identifier:
1656080
DOI:
10.17188/1656080

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on KMg14BO15 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1656080.
Persson, Kristin, & Project, Materials. Materials Data on KMg14BO15 by Materials Project. United States. doi:10.17188/1656080.
Persson, Kristin, and Project, Materials. 2017. "Materials Data on KMg14BO15 by Materials Project". United States. doi:10.17188/1656080. https://www.osti.gov/servlets/purl/1656080. Pub date:Wed Jun 07 00:00:00 EDT 2017
@article{osti_1656080,
title = {Materials Data on KMg14BO15 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {KMg14BO15 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. K is bonded in a 5-coordinate geometry to five O atoms. There are a spread of K–O bond distances ranging from 2.27–2.68 Å. There are ten inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 2°. There are a spread of Mg–O bond distances ranging from 1.96–2.25 Å. In the second Mg site, Mg is bonded in a T-shaped geometry to three O atoms. There are one shorter (1.97 Å) and two longer (2.25 Å) Mg–O bond lengths. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with seven MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Mg–O bond distances ranging from 2.13–2.25 Å. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with five MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–29°. There are a spread of Mg–O bond distances ranging from 1.99–2.32 Å. In the fifth Mg site, Mg is bonded in a square co-planar geometry to four O atoms. There are a spread of Mg–O bond distances ranging from 2.05–2.24 Å. In the sixth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, edges with six MgO6 octahedra, and edges with four equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Mg–O bond distances ranging from 2.13–2.25 Å. In the seventh Mg site, Mg is bonded to six O atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–12°. There are a spread of Mg–O bond distances ranging from 2.10–2.26 Å. In the eighth Mg site, Mg is bonded to six O atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Mg–O bond distances ranging from 2.04–2.25 Å. In the ninth Mg site, Mg is bonded to five O atoms to form distorted MgO5 square pyramids that share corners with two equivalent MgO6 octahedra, corners with three equivalent MgO5 square pyramids, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 6–34°. There are a spread of Mg–O bond distances ranging from 1.92–2.26 Å. In the tenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four equivalent MgO6 octahedra, corners with two equivalent MgO5 square pyramids, and edges with nine MgO6 octahedra. The corner-sharing octahedra tilt angles range from 6–17°. There are a spread of Mg–O bond distances ranging from 2.02–2.26 Å. B is bonded in a distorted trigonal planar geometry to three O atoms. There is one shorter (1.46 Å) and two longer (1.48 Å) B–O bond length. There are eleven inequivalent O sites. In the first O site, O is bonded to five Mg atoms to form OMg5 square pyramids that share a cornercorner with one OMg5B octahedra, corners with two equivalent OMg5 square pyramids, and edges with eight OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O site, O is bonded to one K and five Mg atoms to form distorted OKMg5 octahedra that share corners with four OKMg5 octahedra and edges with ten OMg6 octahedra. The corner-sharing octahedra tilt angles range from 12–13°. In the third O site, O is bonded to five Mg and one B atom to form distorted OMg5B octahedra that share corners with four OKMg5 octahedra, a cornercorner with one OMg5 square pyramid, and edges with eight OMg6 octahedra. The corner-sharing octahedra tilt angles range from 7–13°. In the fourth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra, edges with five OK2Mg4 octahedra, and edges with two equivalent OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 0–11°. In the fifth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with nine OKMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the sixth O site, O is bonded to two equivalent K and four Mg atoms to form OK2Mg4 octahedra that share corners with six OMg6 octahedra and edges with ten OKMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–17°. In the seventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, edges with ten OMg5B octahedra, and edges with two equivalent OMg5 square pyramids. The corner-sharing octahedral tilt angles are 2°. In the eighth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra and edges with six OKMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the ninth O site, O is bonded in a square co-planar geometry to four Mg atoms. In the tenth O site, O is bonded to one K and five Mg atoms to form OKMg5 octahedra that share corners with four equivalent OKMg5 octahedra, edges with ten OKMg5 octahedra, and an edgeedge with one OMg5 square pyramid. The corner-sharing octahedra tilt angles range from 1–18°. In the eleventh O site, O is bonded in a 1-coordinate geometry to four Mg and one B atom.},
doi = {10.17188/1656080},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {6}
}

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