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Title: Materials Data on K8Li9Cr4O16 by Materials Project

Abstract

K8Li9Cr4O16 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.63–2.98 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.16 Å. In the third K1+ site, K1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.71–3.01 Å. In the fourth K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.77–2.86 Å. In the fifth K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.78–2.89 Å. In the sixth K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.71–3.01 Å. In the seventh K1+ site, K1+ is bonded in a 1-coordinate geometry to twomore » O2- atoms. There are one shorter (2.72 Å) and one longer (2.98 Å) K–O bond lengths. In the eighth K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.02 Å. There are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two CrO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one CrO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.17 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.19 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with two equivalent CrO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one CrO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.99–2.18 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one LiO4 tetrahedra, corners with two CrO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one CrO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.06 Å. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.34 Å. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.88–2.37 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two CrO4 tetrahedra, an edgeedge with one CrO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.95–2.01 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one LiO4 tetrahedra, corners with two equivalent CrO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one CrO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 2.00–2.06 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with two CrO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one CrO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.21 Å. There are four inequivalent Cr+3.75+ sites. In the first Cr+3.75+ site, Cr+3.75+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with four LiO4 trigonal pyramids and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Cr–O bond distances ranging from 1.81–1.83 Å. In the second Cr+3.75+ site, Cr+3.75+ is bonded to four O2- atoms to form CrO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and edges with two LiO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.80–1.83 Å. In the third Cr+3.75+ site, Cr+3.75+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two LiO4 trigonal pyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Cr–O bond distances ranging from 1.80–1.84 Å. In the fourth Cr+3.75+ site, Cr+3.75+ is bonded to four O2- atoms to form CrO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and edges with two LiO4 trigonal pyramids. There are a spread of Cr–O bond distances ranging from 1.90–1.95 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to three K1+, two Li1+, and one Cr+3.75+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to three K1+, two Li1+, and one Cr+3.75+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, three Li1+, and one Cr+3.75+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Li1+, and one Cr+3.75+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, three Li1+, and one Cr+3.75+ atom. In the sixth O2- site, O2- is bonded in a 7-coordinate geometry to three K1+, three Li1+, and one Cr+3.75+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three K1+, two Li1+, and one Cr+3.75+ atom. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to two K1+, three Li1+, and one Cr+3.75+ atom. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to two K1+, three Li1+, and one Cr+3.75+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to three K1+, two Li1+, and one Cr+3.75+ atom. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to three K1+, two Li1+, and one Cr+3.75+ atom. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to three K1+, two Li1+, and one Cr+3.75+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Li1+, and one Cr+3.75+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, three Li1+, and one Cr+3.75+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to three K1+, two Li1+, and one Cr+3.75+ atom. In the sixteenth O2- site, O2- is bonded in a 6-coordinate geometry to three K1+, two Li1+, and one Cr+3.75+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-850924
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; K8Li9Cr4O16; Cr-K-Li-O
OSTI Identifier:
1308833
DOI:
https://doi.org/10.17188/1308833

Citation Formats

The Materials Project. Materials Data on K8Li9Cr4O16 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1308833.
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The Materials Project. Materials Data on K8Li9Cr4O16 by Materials Project. United States. doi:https://doi.org/10.17188/1308833
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The Materials Project. 2020. "Materials Data on K8Li9Cr4O16 by Materials Project". United States. doi:https://doi.org/10.17188/1308833. https://www.osti.gov/servlets/purl/1308833. Pub date:Thu Apr 30 00:00:00 EDT 2020
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@article{osti_1308833,
title = {Materials Data on K8Li9Cr4O16 by Materials Project},
author = {The Materials Project},
abstractNote = {K8Li9Cr4O16 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.63–2.98 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.16 Å. In the third K1+ site, K1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.71–3.01 Å. In the fourth K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.77–2.86 Å. In the fifth K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.78–2.89 Å. In the sixth K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.71–3.01 Å. In the seventh K1+ site, K1+ is bonded in a 1-coordinate geometry to two O2- atoms. There are one shorter (2.72 Å) and one longer (2.98 Å) K–O bond lengths. In the eighth K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.02 Å. There are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two CrO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one CrO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.17 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.19 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with two equivalent CrO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one CrO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.99–2.18 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one LiO4 tetrahedra, corners with two CrO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one CrO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.06 Å. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.34 Å. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.88–2.37 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two CrO4 tetrahedra, an edgeedge with one CrO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.95–2.01 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one LiO4 tetrahedra, corners with two equivalent CrO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one CrO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 2.00–2.06 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with two CrO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one CrO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.21 Å. There are four inequivalent Cr+3.75+ sites. In the first Cr+3.75+ site, Cr+3.75+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with four LiO4 trigonal pyramids and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Cr–O bond distances ranging from 1.81–1.83 Å. In the second Cr+3.75+ site, Cr+3.75+ is bonded to four O2- atoms to form CrO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and edges with two LiO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.80–1.83 Å. In the third Cr+3.75+ site, Cr+3.75+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two LiO4 trigonal pyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Cr–O bond distances ranging from 1.80–1.84 Å. In the fourth Cr+3.75+ site, Cr+3.75+ is bonded to four O2- atoms to form CrO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and edges with two LiO4 trigonal pyramids. There are a spread of Cr–O bond distances ranging from 1.90–1.95 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to three K1+, two Li1+, and one Cr+3.75+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to three K1+, two Li1+, and one Cr+3.75+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, three Li1+, and one Cr+3.75+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Li1+, and one Cr+3.75+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, three Li1+, and one Cr+3.75+ atom. In the sixth O2- site, O2- is bonded in a 7-coordinate geometry to three K1+, three Li1+, and one Cr+3.75+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three K1+, two Li1+, and one Cr+3.75+ atom. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to two K1+, three Li1+, and one Cr+3.75+ atom. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to two K1+, three Li1+, and one Cr+3.75+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to three K1+, two Li1+, and one Cr+3.75+ atom. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to three K1+, two Li1+, and one Cr+3.75+ atom. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to three K1+, two Li1+, and one Cr+3.75+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Li1+, and one Cr+3.75+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, three Li1+, and one Cr+3.75+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to three K1+, two Li1+, and one Cr+3.75+ atom. In the sixteenth O2- site, O2- is bonded in a 6-coordinate geometry to three K1+, two Li1+, and one Cr+3.75+ atom.},
doi = {10.17188/1308833},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}
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DOI: https://doi.org/10.17188/1308833
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