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Title: Materials Data on RbLiMg14O15 by Materials Project

Abstract

RbLiMg14O15 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.51–2.84 Å. Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with two equivalent MgO6 octahedra, corners with two equivalent LiO5 square pyramids, corners with two equivalent MgO5 square pyramids, corners with three MgO5 trigonal bipyramids, edges with four equivalent MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 9°. There are a spread of Li–O bond distances ranging from 2.03–2.48 Å. There are ten inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent LiO5 square pyramids, edges with six MgO6 octahedra, and edges with six MgO5 square pyramids. The corner-sharing octahedral tilt angles are 1°. There are a spread of Mg–O bond distances ranging from 2.01–2.13 Å. In the second Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share a cornercorner with onemore » LiO5 square pyramid, corners with four MgO5 square pyramids, corners with two equivalent MgO5 trigonal bipyramids, edges with four equivalent MgO5 square pyramids, and edges with two equivalent MgO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 2.00–2.29 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four equivalent MgO6 octahedra, a cornercorner with one MgO5 square pyramid, a cornercorner with one MgO5 trigonal bipyramid, edges with three MgO6 octahedra, edges with two equivalent LiO5 square pyramids, and edges with five MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Mg–O bond distances ranging from 1.99–2.28 Å. In the fourth Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share a cornercorner with one MgO6 octahedra, corners with four equivalent MgO5 square pyramids, a cornercorner with one MgO5 trigonal bipyramid, an edgeedge with one MgO6 octahedra, edges with two equivalent MgO5 square pyramids, and edges with two equivalent MgO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 4°. There are a spread of Mg–O bond distances ranging from 2.12–2.25 Å. In the fifth Mg2+ site, Mg2+ is bonded in a T-shaped geometry to three O2- atoms. There is one shorter (1.91 Å) and two longer (1.93 Å) Mg–O bond length. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, a cornercorner with one MgO5 square pyramid, edges with four MgO6 octahedra, and edges with six MgO5 square pyramids. The corner-sharing octahedral tilt angles are 12°. There are a spread of Mg–O bond distances ranging from 1.98–2.23 Å. In the seventh Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share corners with two equivalent MgO6 octahedra, corners with two equivalent LiO5 square pyramids, corners with four MgO5 square pyramids, corners with two equivalent MgO5 trigonal bipyramids, edges with four equivalent MgO5 square pyramids, and edges with two equivalent MgO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 76°. There are a spread of Mg–O bond distances ranging from 2.09–2.17 Å. In the eighth Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share a cornercorner with one MgO6 octahedra, corners with two equivalent MgO5 square pyramids, corners with two equivalent MgO5 trigonal bipyramids, edges with four MgO6 octahedra, and edges with four equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.06–2.10 Å. In the ninth Mg2+ site, Mg2+ is bonded to five O2- atoms to form distorted MgO5 square pyramids that share a cornercorner with one LiO5 square pyramid, corners with four MgO5 square pyramids, a cornercorner with one MgO5 trigonal bipyramid, edges with five MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. There are a spread of Mg–O bond distances ranging from 1.93–2.25 Å. In the tenth Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with five MgO5 square pyramids, a cornercorner with one MgO5 trigonal bipyramid, edges with three MgO6 octahedra, an edgeedge with one LiO5 square pyramid, edges with two equivalent MgO5 square pyramids, and edges with two equivalent MgO5 trigonal bipyramids. There are three shorter (2.11 Å) and two longer (2.12 Å) Mg–O bond lengths. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded to five Mg2+ atoms to form OMg5 square pyramids that share a cornercorner with one ORbMg5 octahedra, corners with two equivalent OMg5 square pyramids, corners with two equivalent ORb2Mg3 trigonal bipyramids, and edges with eight OLiMg5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to one Li1+ and five Mg2+ atoms to form distorted OLiMg5 octahedra that share corners with four OLiMg5 octahedra, corners with two equivalent OLi2Mg3 square pyramids, edges with two equivalent OLiMg5 octahedra, edges with four equivalent OMg5 square pyramids, and edges with two equivalent OMg5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 6–18°. In the third O2- site, O2- is bonded to one Rb1+ and five Mg2+ atoms to form ORbMg5 octahedra that share corners with four OLiMg5 octahedra, a cornercorner with one OMg5 square pyramid, corners with two equivalent ORb2Mg3 trigonal bipyramids, edges with four OMg6 octahedra, and edges with four equivalent OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 2–18°. In the fourth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with four equivalent OMg6 octahedra, a cornercorner with one OMg5 square pyramid, a cornercorner with one OMg5 trigonal bipyramid, edges with three OMg6 octahedra, edges with three OMg5 square pyramids, and an edgeedge with one ORb2Mg3 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 1–18°. In the fifth O2- site, O2- is bonded to five Mg2+ atoms to form OMg5 square pyramids that share a cornercorner with one OMg6 octahedra, corners with five OMg5 square pyramids, a cornercorner with one OMg5 trigonal bipyramid, and edges with seven OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the sixth O2- site, O2- is bonded to two equivalent Li1+ and three Mg2+ atoms to form OLi2Mg3 square pyramids that share corners with four OMg6 octahedra, corners with four OMg5 square pyramids, and edges with six OLiMg5 octahedra. The corner-sharing octahedra tilt angles range from 5–82°. In the seventh O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with two equivalent OMg6 octahedra, corners with two equivalent OLi2Mg3 square pyramids, a cornercorner with one ORb2Mg3 trigonal bipyramid, edges with eight ORbMg5 octahedra, and edges with four OMg5 square pyramids. The corner-sharing octahedral tilt angles are 1°. In the eighth O2- site, O2- is bonded to five Mg2+ atoms to form OMg5 trigonal bipyramids that share corners with two equivalent OMg6 octahedra, corners with two equivalent OMg5 square pyramids, corners with four OMg5 trigonal bipyramids, and edges with two equivalent OLiMg5 octahedra. The corner-sharing octahedral tilt angles are 64°. In the ninth O2- site, O2- is bonded to two equivalent Rb1+ and three Mg2+ atoms to form ORb2Mg3 trigonal bipyramids that share corners with three ORbMg5 octahedra, corners with two equivalent OMg5 square pyramids, corners with four OMg5 trigonal bipyramids, and edges with two equivalent OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–57°. In the tenth O2- site, O2- is bonded to one Li1+ and five Mg2+ atoms to form OLiMg5 octahedra that share corners with four equivalent OLiMg5 octahedra, edges with six OLiMg5 octahedra, and edges with five OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 1–18°. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to one Rb1+ and four Mg2+ atoms.« less

Publication Date:
Other Number(s):
mp-1035479
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; RbLiMg14O15; Li-Mg-O-Rb
OSTI Identifier:
1676722
DOI:
https://doi.org/10.17188/1676722

Citation Formats

The Materials Project. Materials Data on RbLiMg14O15 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1676722.
The Materials Project. Materials Data on RbLiMg14O15 by Materials Project. United States. doi:https://doi.org/10.17188/1676722
The Materials Project. 2020. "Materials Data on RbLiMg14O15 by Materials Project". United States. doi:https://doi.org/10.17188/1676722. https://www.osti.gov/servlets/purl/1676722. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1676722,
title = {Materials Data on RbLiMg14O15 by Materials Project},
author = {The Materials Project},
abstractNote = {RbLiMg14O15 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.51–2.84 Å. Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with two equivalent MgO6 octahedra, corners with two equivalent LiO5 square pyramids, corners with two equivalent MgO5 square pyramids, corners with three MgO5 trigonal bipyramids, edges with four equivalent MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 9°. There are a spread of Li–O bond distances ranging from 2.03–2.48 Å. There are ten inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent LiO5 square pyramids, edges with six MgO6 octahedra, and edges with six MgO5 square pyramids. The corner-sharing octahedral tilt angles are 1°. There are a spread of Mg–O bond distances ranging from 2.01–2.13 Å. In the second Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share a cornercorner with one LiO5 square pyramid, corners with four MgO5 square pyramids, corners with two equivalent MgO5 trigonal bipyramids, edges with four equivalent MgO5 square pyramids, and edges with two equivalent MgO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 2.00–2.29 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four equivalent MgO6 octahedra, a cornercorner with one MgO5 square pyramid, a cornercorner with one MgO5 trigonal bipyramid, edges with three MgO6 octahedra, edges with two equivalent LiO5 square pyramids, and edges with five MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Mg–O bond distances ranging from 1.99–2.28 Å. In the fourth Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share a cornercorner with one MgO6 octahedra, corners with four equivalent MgO5 square pyramids, a cornercorner with one MgO5 trigonal bipyramid, an edgeedge with one MgO6 octahedra, edges with two equivalent MgO5 square pyramids, and edges with two equivalent MgO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 4°. There are a spread of Mg–O bond distances ranging from 2.12–2.25 Å. In the fifth Mg2+ site, Mg2+ is bonded in a T-shaped geometry to three O2- atoms. There is one shorter (1.91 Å) and two longer (1.93 Å) Mg–O bond length. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, a cornercorner with one MgO5 square pyramid, edges with four MgO6 octahedra, and edges with six MgO5 square pyramids. The corner-sharing octahedral tilt angles are 12°. There are a spread of Mg–O bond distances ranging from 1.98–2.23 Å. In the seventh Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share corners with two equivalent MgO6 octahedra, corners with two equivalent LiO5 square pyramids, corners with four MgO5 square pyramids, corners with two equivalent MgO5 trigonal bipyramids, edges with four equivalent MgO5 square pyramids, and edges with two equivalent MgO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 76°. There are a spread of Mg–O bond distances ranging from 2.09–2.17 Å. In the eighth Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share a cornercorner with one MgO6 octahedra, corners with two equivalent MgO5 square pyramids, corners with two equivalent MgO5 trigonal bipyramids, edges with four MgO6 octahedra, and edges with four equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.06–2.10 Å. In the ninth Mg2+ site, Mg2+ is bonded to five O2- atoms to form distorted MgO5 square pyramids that share a cornercorner with one LiO5 square pyramid, corners with four MgO5 square pyramids, a cornercorner with one MgO5 trigonal bipyramid, edges with five MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. There are a spread of Mg–O bond distances ranging from 1.93–2.25 Å. In the tenth Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with five MgO5 square pyramids, a cornercorner with one MgO5 trigonal bipyramid, edges with three MgO6 octahedra, an edgeedge with one LiO5 square pyramid, edges with two equivalent MgO5 square pyramids, and edges with two equivalent MgO5 trigonal bipyramids. There are three shorter (2.11 Å) and two longer (2.12 Å) Mg–O bond lengths. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded to five Mg2+ atoms to form OMg5 square pyramids that share a cornercorner with one ORbMg5 octahedra, corners with two equivalent OMg5 square pyramids, corners with two equivalent ORb2Mg3 trigonal bipyramids, and edges with eight OLiMg5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to one Li1+ and five Mg2+ atoms to form distorted OLiMg5 octahedra that share corners with four OLiMg5 octahedra, corners with two equivalent OLi2Mg3 square pyramids, edges with two equivalent OLiMg5 octahedra, edges with four equivalent OMg5 square pyramids, and edges with two equivalent OMg5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 6–18°. In the third O2- site, O2- is bonded to one Rb1+ and five Mg2+ atoms to form ORbMg5 octahedra that share corners with four OLiMg5 octahedra, a cornercorner with one OMg5 square pyramid, corners with two equivalent ORb2Mg3 trigonal bipyramids, edges with four OMg6 octahedra, and edges with four equivalent OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 2–18°. In the fourth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with four equivalent OMg6 octahedra, a cornercorner with one OMg5 square pyramid, a cornercorner with one OMg5 trigonal bipyramid, edges with three OMg6 octahedra, edges with three OMg5 square pyramids, and an edgeedge with one ORb2Mg3 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 1–18°. In the fifth O2- site, O2- is bonded to five Mg2+ atoms to form OMg5 square pyramids that share a cornercorner with one OMg6 octahedra, corners with five OMg5 square pyramids, a cornercorner with one OMg5 trigonal bipyramid, and edges with seven OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the sixth O2- site, O2- is bonded to two equivalent Li1+ and three Mg2+ atoms to form OLi2Mg3 square pyramids that share corners with four OMg6 octahedra, corners with four OMg5 square pyramids, and edges with six OLiMg5 octahedra. The corner-sharing octahedra tilt angles range from 5–82°. In the seventh O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with two equivalent OMg6 octahedra, corners with two equivalent OLi2Mg3 square pyramids, a cornercorner with one ORb2Mg3 trigonal bipyramid, edges with eight ORbMg5 octahedra, and edges with four OMg5 square pyramids. The corner-sharing octahedral tilt angles are 1°. In the eighth O2- site, O2- is bonded to five Mg2+ atoms to form OMg5 trigonal bipyramids that share corners with two equivalent OMg6 octahedra, corners with two equivalent OMg5 square pyramids, corners with four OMg5 trigonal bipyramids, and edges with two equivalent OLiMg5 octahedra. The corner-sharing octahedral tilt angles are 64°. In the ninth O2- site, O2- is bonded to two equivalent Rb1+ and three Mg2+ atoms to form ORb2Mg3 trigonal bipyramids that share corners with three ORbMg5 octahedra, corners with two equivalent OMg5 square pyramids, corners with four OMg5 trigonal bipyramids, and edges with two equivalent OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–57°. In the tenth O2- site, O2- is bonded to one Li1+ and five Mg2+ atoms to form OLiMg5 octahedra that share corners with four equivalent OLiMg5 octahedra, edges with six OLiMg5 octahedra, and edges with five OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 1–18°. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to one Rb1+ and four Mg2+ atoms.},
doi = {10.17188/1676722},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}