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Title: Materials Data on K6W4CO29 by Materials Project

Abstract

K6W4CO29 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent K sites. In the first K site, K is bonded in a 2-coordinate geometry to ten O atoms. There are a spread of K–O bond distances ranging from 2.73–3.25 Å. In the second 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 2.67–3.10 Å. In the third K site, K is bonded in a 7-coordinate geometry to ten O atoms. There are a spread of K–O bond distances ranging from 2.73–3.36 Å. In the fourth 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 2.66–3.11 Å. In the fifth 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 2.54–3.09 Å. In the sixth K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.71–3.13 Å. There are four inequivalent W sites. In the first W site, W is bondedmore » to seven O atoms to form distorted edge-sharing WO7 pentagonal bipyramids. There are a spread of W–O bond distances ranging from 1.75–2.22 Å. In the second W site, W is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of W–O bond distances ranging from 1.76–2.32 Å. In the third W site, W is bonded to seven O atoms to form distorted edge-sharing WO7 pentagonal bipyramids. There are a spread of W–O bond distances ranging from 1.78–2.18 Å. In the fourth W site, W is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of W–O bond distances ranging from 1.77–2.29 Å. C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.26 Å) and two longer (1.32 Å) C–O bond length. There are twenty-nine inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two K and one W atom. In the second O site, O is bonded in a distorted single-bond geometry to two K and one C atom. In the third O site, O is bonded in a distorted single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the fourth O site, O is bonded in a water-like geometry to one K and one O atom. The O–O bond length is 1.23 Å. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to three K atoms. In the sixth O site, O is bonded in a water-like geometry to two K atoms. In the seventh O site, O is bonded in a distorted trigonal non-coplanar geometry to two K and one O atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one K and one O atom. In the ninth O site, O is bonded in a 4-coordinate geometry to two K, one W, and one O atom. The O–O bond length is 1.42 Å. In the tenth O site, O is bonded in a 4-coordinate geometry to two K, one W, and one O atom. In the eleventh O site, O is bonded in a 4-coordinate geometry to two K, one W, and one O atom. The O–O bond length is 1.47 Å. In the twelfth O site, O is bonded in a 5-coordinate geometry to three K, one W, and one O atom. In the thirteenth O site, O is bonded in a 5-coordinate geometry to three K, one W, and one O atom. The O–O bond length is 1.50 Å. In the fourteenth O site, O is bonded in a 3-coordinate geometry to one K, one W, and one O atom. In the fifteenth O site, O is bonded in a rectangular see-saw-like geometry to two K, one W, and one O atom. The O–O bond length is 1.47 Å. In the sixteenth O site, O is bonded in a 3-coordinate geometry to one K, one W, and one O atom. In the seventeenth O site, O is bonded in a 5-coordinate geometry to three K, one W, and one O atom. The O–O bond length is 1.50 Å. In the eighteenth O site, O is bonded in a 5-coordinate geometry to three K, one W, and one O atom. In the nineteenth O site, O is bonded in a 4-coordinate geometry to two K, one W, and one O atom. The O–O bond length is 1.49 Å. In the twentieth O site, O is bonded in a 1-coordinate geometry to one K, one W, and one O atom. In the twenty-first O site, O is bonded in a bent 120 degrees geometry to one K and two W atoms. In the twenty-second O site, O is bonded in a 3-coordinate geometry to one K and three W atoms. In the twenty-third O site, O is bonded in a distorted T-shaped geometry to three W atoms. In the twenty-fourth O site, O is bonded in a distorted single-bond geometry to two equivalent K, one W, and one C atom. In the twenty-fifth O site, O is bonded in a single-bond geometry to one K and one W atom. In the twenty-sixth O site, O is bonded in a distorted linear geometry to one K and one W atom. In the twenty-seventh O site, O is bonded in a distorted trigonal non-coplanar geometry to one K and two W atoms. In the twenty-eighth O site, O is bonded in a distorted single-bond geometry to two K, one W, and one C atom. In the twenty-ninth O site, O is bonded in a 3-coordinate geometry to two K and one W atom.« less

Publication Date:
Other Number(s):
mp-1182792
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; K6W4CO29; C-K-O-W
OSTI Identifier:
1746747
DOI:
https://doi.org/10.17188/1746747

Citation Formats

The Materials Project. Materials Data on K6W4CO29 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1746747.
The Materials Project. Materials Data on K6W4CO29 by Materials Project. United States. doi:https://doi.org/10.17188/1746747
The Materials Project. 2019. "Materials Data on K6W4CO29 by Materials Project". United States. doi:https://doi.org/10.17188/1746747. https://www.osti.gov/servlets/purl/1746747. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1746747,
title = {Materials Data on K6W4CO29 by Materials Project},
author = {The Materials Project},
abstractNote = {K6W4CO29 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent K sites. In the first K site, K is bonded in a 2-coordinate geometry to ten O atoms. There are a spread of K–O bond distances ranging from 2.73–3.25 Å. In the second 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 2.67–3.10 Å. In the third K site, K is bonded in a 7-coordinate geometry to ten O atoms. There are a spread of K–O bond distances ranging from 2.73–3.36 Å. In the fourth 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 2.66–3.11 Å. In the fifth 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 2.54–3.09 Å. In the sixth K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.71–3.13 Å. There are four inequivalent W sites. In the first W site, W is bonded to seven O atoms to form distorted edge-sharing WO7 pentagonal bipyramids. There are a spread of W–O bond distances ranging from 1.75–2.22 Å. In the second W site, W is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of W–O bond distances ranging from 1.76–2.32 Å. In the third W site, W is bonded to seven O atoms to form distorted edge-sharing WO7 pentagonal bipyramids. There are a spread of W–O bond distances ranging from 1.78–2.18 Å. In the fourth W site, W is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of W–O bond distances ranging from 1.77–2.29 Å. C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.26 Å) and two longer (1.32 Å) C–O bond length. There are twenty-nine inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two K and one W atom. In the second O site, O is bonded in a distorted single-bond geometry to two K and one C atom. In the third O site, O is bonded in a distorted single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the fourth O site, O is bonded in a water-like geometry to one K and one O atom. The O–O bond length is 1.23 Å. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to three K atoms. In the sixth O site, O is bonded in a water-like geometry to two K atoms. In the seventh O site, O is bonded in a distorted trigonal non-coplanar geometry to two K and one O atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one K and one O atom. In the ninth O site, O is bonded in a 4-coordinate geometry to two K, one W, and one O atom. The O–O bond length is 1.42 Å. In the tenth O site, O is bonded in a 4-coordinate geometry to two K, one W, and one O atom. In the eleventh O site, O is bonded in a 4-coordinate geometry to two K, one W, and one O atom. The O–O bond length is 1.47 Å. In the twelfth O site, O is bonded in a 5-coordinate geometry to three K, one W, and one O atom. In the thirteenth O site, O is bonded in a 5-coordinate geometry to three K, one W, and one O atom. The O–O bond length is 1.50 Å. In the fourteenth O site, O is bonded in a 3-coordinate geometry to one K, one W, and one O atom. In the fifteenth O site, O is bonded in a rectangular see-saw-like geometry to two K, one W, and one O atom. The O–O bond length is 1.47 Å. In the sixteenth O site, O is bonded in a 3-coordinate geometry to one K, one W, and one O atom. In the seventeenth O site, O is bonded in a 5-coordinate geometry to three K, one W, and one O atom. The O–O bond length is 1.50 Å. In the eighteenth O site, O is bonded in a 5-coordinate geometry to three K, one W, and one O atom. In the nineteenth O site, O is bonded in a 4-coordinate geometry to two K, one W, and one O atom. The O–O bond length is 1.49 Å. In the twentieth O site, O is bonded in a 1-coordinate geometry to one K, one W, and one O atom. In the twenty-first O site, O is bonded in a bent 120 degrees geometry to one K and two W atoms. In the twenty-second O site, O is bonded in a 3-coordinate geometry to one K and three W atoms. In the twenty-third O site, O is bonded in a distorted T-shaped geometry to three W atoms. In the twenty-fourth O site, O is bonded in a distorted single-bond geometry to two equivalent K, one W, and one C atom. In the twenty-fifth O site, O is bonded in a single-bond geometry to one K and one W atom. In the twenty-sixth O site, O is bonded in a distorted linear geometry to one K and one W atom. In the twenty-seventh O site, O is bonded in a distorted trigonal non-coplanar geometry to one K and two W atoms. In the twenty-eighth O site, O is bonded in a distorted single-bond geometry to two K, one W, and one C atom. In the twenty-ninth O site, O is bonded in a 3-coordinate geometry to two K and one W atom.},
doi = {10.17188/1746747},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}