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Title: Materials Data on K4Na4Mo3W5O24 by Materials Project

Abstract

K4Na4W5Mo3O24 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight equivalent NaO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four equivalent KO12 cuboctahedra, faces with three MoO6 octahedra, and faces with five WO6 octahedra. There are a spread of K–O bond distances ranging from 2.78–2.91 Å. Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight equivalent KO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four equivalent NaO12 cuboctahedra, faces with three MoO6 octahedra, and faces with five WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.73–2.90 Å. There are five inequivalent W+4.40+ sites. In the first W+4.40+ site, W+4.40+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of W–O bond distances ranging from 1.95–2.07 Å. Inmore » the second W+4.40+ site, W+4.40+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four WO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of W–O bond distances ranging from 1.93–1.99 Å. In the third W+4.40+ site, W+4.40+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four MoO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of W–O bond distances ranging from 1.90–2.04 Å. In the fourth W+4.40+ site, W+4.40+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four WO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of W–O bond distances ranging from 1.93–1.98 Å. In the fifth W+4.40+ site, W+4.40+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four WO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of W–O bond distances ranging from 1.90–2.09 Å. There are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four WO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mo–O bond distances ranging from 2.00–2.14 Å. In the second Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four WO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mo–O bond distances ranging from 1.98–2.10 Å. In the third Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four MoO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mo–O bond distances ranging from 2.00–2.09 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+, two equivalent Na1+, and two W+4.40+ atoms. In the second O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, and two W+4.40+ atoms to form distorted OK2Na2W2 octahedra that share corners with twelve OK4MoW octahedra, edges with two equivalent OK2Na2Mo2 octahedra, and faces with four OK4W2 octahedra. The corner-sharing octahedra tilt angles range from 1–60°. In the third O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, one W+4.40+, and one Mo6+ atom to form distorted OK2Na2MoW octahedra that share corners with fourteen OK4W2 octahedra, edges with two equivalent OK2Na2Mo2 octahedra, and faces with three OK4MoW octahedra. The corner-sharing octahedra tilt angles range from 1–63°. In the fourth O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, and two Mo6+ atoms to form distorted OK2Na2Mo2 octahedra that share corners with six OK4W2 octahedra, edges with four OK2Na2W2 octahedra, and faces with five OK4MoW octahedra. The corner-sharing octahedra tilt angles range from 2–62°. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+, two equivalent Na1+, and two W+4.40+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+, two equivalent Na1+, one W+4.40+, and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+, two equivalent Na1+, one W+4.40+, and one Mo6+ atom. In the eighth O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, one W+4.40+, and one Mo6+ atom to form a mixture of distorted corner and face-sharing OK2Na2MoW octahedra. The corner-sharing octahedra tilt angles range from 1–63°. In the ninth O2- site, O2- is bonded to four equivalent K1+ and two W+4.40+ atoms to form distorted OK4W2 octahedra that share corners with sixteen OK4Mo2 octahedra, edges with four OK4MoW octahedra, and faces with two equivalent OK2Na2W2 octahedra. The corner-sharing octahedra tilt angles range from 1–63°. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Na1+ and two W+4.40+ atoms. In the eleventh O2- site, O2- is bonded to four equivalent K1+, one W+4.40+, and one Mo6+ atom to form distorted OK4MoW octahedra that share corners with twelve OK4W2 octahedra, edges with four OK4W2 octahedra, and faces with four OK2Na2MoW octahedra. The corner-sharing octahedra tilt angles range from 5–60°. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Na1+, one W+4.40+, and one Mo6+ atom. In the thirteenth O2- site, O2- is bonded to four equivalent K1+ and two W+4.40+ atoms to form distorted OK4W2 octahedra that share corners with twelve OK4MoW octahedra, edges with four OK4W2 octahedra, and faces with four OK2Na2W2 octahedra. The corner-sharing octahedra tilt angles range from 5–60°. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Na1+ and two W+4.40+ atoms. In the fifteenth O2- site, O2- is bonded to four equivalent K1+ and two Mo6+ atoms to form distorted OK4Mo2 octahedra that share corners with ten OK4W2 octahedra, edges with four OK4MoW octahedra, and faces with six OK2Na2MoW octahedra. The corner-sharing octahedra tilt angles range from 0–58°. In the sixteenth O2- site, O2- is bonded to four equivalent Na1+ and two Mo6+ atoms to form distorted ONa4Mo2 octahedra that share corners with six OK4Mo2 octahedra and faces with six OK2Na2MoW octahedra. The corner-sharing octahedra tilt angles range from 0–57°.« less

Authors:
Publication Date:
Other Number(s):
mp-1099601
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; K4Na4Mo3W5O24; K-Mo-Na-O-W
OSTI Identifier:
1475732
DOI:
https://doi.org/10.17188/1475732

Citation Formats

The Materials Project. Materials Data on K4Na4Mo3W5O24 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1475732.
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The Materials Project. Materials Data on K4Na4Mo3W5O24 by Materials Project. United States. doi:https://doi.org/10.17188/1475732
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The Materials Project. 2020. "Materials Data on K4Na4Mo3W5O24 by Materials Project". United States. doi:https://doi.org/10.17188/1475732. https://www.osti.gov/servlets/purl/1475732. Pub date:Thu Apr 30 00:00:00 EDT 2020
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@article{osti_1475732,
title = {Materials Data on K4Na4Mo3W5O24 by Materials Project},
author = {The Materials Project},
abstractNote = {K4Na4W5Mo3O24 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight equivalent NaO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four equivalent KO12 cuboctahedra, faces with three MoO6 octahedra, and faces with five WO6 octahedra. There are a spread of K–O bond distances ranging from 2.78–2.91 Å. Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight equivalent KO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four equivalent NaO12 cuboctahedra, faces with three MoO6 octahedra, and faces with five WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.73–2.90 Å. There are five inequivalent W+4.40+ sites. In the first W+4.40+ site, W+4.40+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of W–O bond distances ranging from 1.95–2.07 Å. In the second W+4.40+ site, W+4.40+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four WO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of W–O bond distances ranging from 1.93–1.99 Å. In the third W+4.40+ site, W+4.40+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four MoO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of W–O bond distances ranging from 1.90–2.04 Å. In the fourth W+4.40+ site, W+4.40+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four WO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of W–O bond distances ranging from 1.93–1.98 Å. In the fifth W+4.40+ site, W+4.40+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four WO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of W–O bond distances ranging from 1.90–2.09 Å. There are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four WO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mo–O bond distances ranging from 2.00–2.14 Å. In the second Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four WO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mo–O bond distances ranging from 1.98–2.10 Å. In the third Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four MoO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mo–O bond distances ranging from 2.00–2.09 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+, two equivalent Na1+, and two W+4.40+ atoms. In the second O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, and two W+4.40+ atoms to form distorted OK2Na2W2 octahedra that share corners with twelve OK4MoW octahedra, edges with two equivalent OK2Na2Mo2 octahedra, and faces with four OK4W2 octahedra. The corner-sharing octahedra tilt angles range from 1–60°. In the third O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, one W+4.40+, and one Mo6+ atom to form distorted OK2Na2MoW octahedra that share corners with fourteen OK4W2 octahedra, edges with two equivalent OK2Na2Mo2 octahedra, and faces with three OK4MoW octahedra. The corner-sharing octahedra tilt angles range from 1–63°. In the fourth O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, and two Mo6+ atoms to form distorted OK2Na2Mo2 octahedra that share corners with six OK4W2 octahedra, edges with four OK2Na2W2 octahedra, and faces with five OK4MoW octahedra. The corner-sharing octahedra tilt angles range from 2–62°. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+, two equivalent Na1+, and two W+4.40+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+, two equivalent Na1+, one W+4.40+, and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+, two equivalent Na1+, one W+4.40+, and one Mo6+ atom. In the eighth O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, one W+4.40+, and one Mo6+ atom to form a mixture of distorted corner and face-sharing OK2Na2MoW octahedra. The corner-sharing octahedra tilt angles range from 1–63°. In the ninth O2- site, O2- is bonded to four equivalent K1+ and two W+4.40+ atoms to form distorted OK4W2 octahedra that share corners with sixteen OK4Mo2 octahedra, edges with four OK4MoW octahedra, and faces with two equivalent OK2Na2W2 octahedra. The corner-sharing octahedra tilt angles range from 1–63°. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Na1+ and two W+4.40+ atoms. In the eleventh O2- site, O2- is bonded to four equivalent K1+, one W+4.40+, and one Mo6+ atom to form distorted OK4MoW octahedra that share corners with twelve OK4W2 octahedra, edges with four OK4W2 octahedra, and faces with four OK2Na2MoW octahedra. The corner-sharing octahedra tilt angles range from 5–60°. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Na1+, one W+4.40+, and one Mo6+ atom. In the thirteenth O2- site, O2- is bonded to four equivalent K1+ and two W+4.40+ atoms to form distorted OK4W2 octahedra that share corners with twelve OK4MoW octahedra, edges with four OK4W2 octahedra, and faces with four OK2Na2W2 octahedra. The corner-sharing octahedra tilt angles range from 5–60°. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Na1+ and two W+4.40+ atoms. In the fifteenth O2- site, O2- is bonded to four equivalent K1+ and two Mo6+ atoms to form distorted OK4Mo2 octahedra that share corners with ten OK4W2 octahedra, edges with four OK4MoW octahedra, and faces with six OK2Na2MoW octahedra. The corner-sharing octahedra tilt angles range from 0–58°. In the sixteenth O2- site, O2- is bonded to four equivalent Na1+ and two Mo6+ atoms to form distorted ONa4Mo2 octahedra that share corners with six OK4Mo2 octahedra and faces with six OK2Na2MoW octahedra. The corner-sharing octahedra tilt angles range from 0–57°.},
doi = {10.17188/1475732},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Apr 30 00:00:00 EDT 2020},
month = {Thu Apr 30 00:00:00 EDT 2020}
}
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DOI: https://doi.org/10.17188/1475732
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