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Title: Materials Data on K3Mo4O16F by Materials Project

Abstract

K3Mo4O16F crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.73–3.31 Å. In the second K site, K is bonded in a 6-coordinate geometry to five O and one F atom. There are a spread of K–O bond distances ranging from 2.80–3.01 Å. The K–F bond length is 2.60 Å. In the third K site, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.71–3.18 Å. There are four inequivalent Mo sites. In the first Mo site, Mo is bonded in a 6-coordinate geometry to five O and one F atom. There are a spread of Mo–O bond distances ranging from 1.73–2.35 Å. The Mo–F bond length is 1.98 Å. In the second Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.46 Å. In the third Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms.more » There are a spread of Mo–O bond distances ranging from 1.75–2.45 Å. In the fourth Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.37 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to three Mo atoms. In the second O site, O is bonded in a distorted single-bond geometry to one K and two Mo atoms. In the third O site, O is bonded in a 1-coordinate geometry to two equivalent K and one Mo atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the fifth O site, O is bonded in a single-bond geometry to one K atom. In the sixth O site, O is bonded in a 3-coordinate geometry to two K and one O atom. The O–O bond length is 1.23 Å. In the seventh O site, O is bonded in a bent 150 degrees geometry to one K and one Mo atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two K and one Mo atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two Mo atoms. In the tenth O site, O is bonded in a distorted rectangular see-saw-like geometry to one K and three Mo atoms. In the eleventh O site, O is bonded in a 1-coordinate geometry to two K and one Mo atom. In the twelfth O site, O is bonded in a single-bond geometry to one O atom. In the thirteenth O site, O is bonded in a 1-coordinate geometry to three K and one Mo atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to two K and one Mo atom. In the fifteenth O site, O is bonded in a 4-coordinate geometry to four Mo atoms. In the sixteenth O site, O is bonded in a distorted bent 120 degrees geometry to one K and one Mo atom. F is bonded in a bent 150 degrees geometry to one K and one Mo atom.« less

Publication Date:
Other Number(s):
mp-1212278
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; K3Mo4O16F; F-K-Mo-O
OSTI Identifier:
1676847
DOI:
https://doi.org/10.17188/1676847

Citation Formats

The Materials Project. Materials Data on K3Mo4O16F by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1676847.
The Materials Project. Materials Data on K3Mo4O16F by Materials Project. United States. doi:https://doi.org/10.17188/1676847
The Materials Project. 2020. "Materials Data on K3Mo4O16F by Materials Project". United States. doi:https://doi.org/10.17188/1676847. https://www.osti.gov/servlets/purl/1676847. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1676847,
title = {Materials Data on K3Mo4O16F by Materials Project},
author = {The Materials Project},
abstractNote = {K3Mo4O16F crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.73–3.31 Å. In the second K site, K is bonded in a 6-coordinate geometry to five O and one F atom. There are a spread of K–O bond distances ranging from 2.80–3.01 Å. The K–F bond length is 2.60 Å. In the third K site, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.71–3.18 Å. There are four inequivalent Mo sites. In the first Mo site, Mo is bonded in a 6-coordinate geometry to five O and one F atom. There are a spread of Mo–O bond distances ranging from 1.73–2.35 Å. The Mo–F bond length is 1.98 Å. In the second Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.46 Å. In the third Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.45 Å. In the fourth Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.37 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to three Mo atoms. In the second O site, O is bonded in a distorted single-bond geometry to one K and two Mo atoms. In the third O site, O is bonded in a 1-coordinate geometry to two equivalent K and one Mo atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the fifth O site, O is bonded in a single-bond geometry to one K atom. In the sixth O site, O is bonded in a 3-coordinate geometry to two K and one O atom. The O–O bond length is 1.23 Å. In the seventh O site, O is bonded in a bent 150 degrees geometry to one K and one Mo atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two K and one Mo atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two Mo atoms. In the tenth O site, O is bonded in a distorted rectangular see-saw-like geometry to one K and three Mo atoms. In the eleventh O site, O is bonded in a 1-coordinate geometry to two K and one Mo atom. In the twelfth O site, O is bonded in a single-bond geometry to one O atom. In the thirteenth O site, O is bonded in a 1-coordinate geometry to three K and one Mo atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to two K and one Mo atom. In the fifteenth O site, O is bonded in a 4-coordinate geometry to four Mo atoms. In the sixteenth O site, O is bonded in a distorted bent 120 degrees geometry to one K and one Mo atom. F is bonded in a bent 150 degrees geometry to one K and one Mo atom.},
doi = {10.17188/1676847},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}