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Title: Materials Data on K2Ca5S6O25 by Materials Project

Abstract

K2Ca5S6O25 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.78–3.07 Å. There are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.45–2.71 Å. In the second Ca site, Ca is bonded to eight O atoms to form distorted CaO8 hexagonal bipyramids that share corners with four SO4 tetrahedra, edges with two equivalent CaO8 hexagonal bipyramids, and edges with two SO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.40–2.62 Å. In the third Ca site, Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.67 Å. There are three inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent CaO8 hexagonal bipyramids. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the second S site, S is bonded to fourmore » O atoms to form SO4 tetrahedra that share corners with two equivalent CaO8 hexagonal bipyramids and an edgeedge with one CaO8 hexagonal bipyramid. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the third S site, S is bonded to four O atoms to form SO4 tetrahedra that share an edgeedge with one CaO8 hexagonal bipyramid. There is two shorter (1.48 Å) and two longer (1.50 Å) S–O bond length. There are thirteen inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one K, one Ca, and one S atom. In the second O site, O is bonded in a distorted single-bond geometry to one K, two Ca, and one S atom. In the third O site, O is bonded in a 1-coordinate geometry to two Ca and one S atom. In the fourth O site, O is bonded in a single-bond geometry to one Ca atom. In the fifth O site, O is bonded in a 1-coordinate geometry to two equivalent Ca and one S atom. In the sixth O site, O is bonded in a 1-coordinate geometry to two equivalent Ca and one S atom. In the seventh O site, O is bonded in a 3-coordinate geometry to two Ca and one S atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two equivalent K, one Ca, and one S atom. In the ninth O site, O is bonded in a 1-coordinate geometry to one K, two Ca, and one S atom. In the tenth O site, O is bonded in a 1-coordinate geometry to one K, one Ca, and one S atom. In the eleventh O site, O is bonded in a 4-coordinate geometry to one K, two Ca, and one S atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to two Ca and one S atom. In the thirteenth O site, O is bonded in a 1-coordinate geometry to one K, two equivalent Ca, and one S atom.« less

Publication Date:
Other Number(s):
mp-1199173
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; K2Ca5S6O25; Ca-K-O-S
OSTI Identifier:
1651494
DOI:
https://doi.org/10.17188/1651494

Citation Formats

The Materials Project. Materials Data on K2Ca5S6O25 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1651494.
The Materials Project. Materials Data on K2Ca5S6O25 by Materials Project. United States. doi:https://doi.org/10.17188/1651494
The Materials Project. 2020. "Materials Data on K2Ca5S6O25 by Materials Project". United States. doi:https://doi.org/10.17188/1651494. https://www.osti.gov/servlets/purl/1651494. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1651494,
title = {Materials Data on K2Ca5S6O25 by Materials Project},
author = {The Materials Project},
abstractNote = {K2Ca5S6O25 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.78–3.07 Å. There are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.45–2.71 Å. In the second Ca site, Ca is bonded to eight O atoms to form distorted CaO8 hexagonal bipyramids that share corners with four SO4 tetrahedra, edges with two equivalent CaO8 hexagonal bipyramids, and edges with two SO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.40–2.62 Å. In the third Ca site, Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.67 Å. There are three inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent CaO8 hexagonal bipyramids. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent CaO8 hexagonal bipyramids and an edgeedge with one CaO8 hexagonal bipyramid. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the third S site, S is bonded to four O atoms to form SO4 tetrahedra that share an edgeedge with one CaO8 hexagonal bipyramid. There is two shorter (1.48 Å) and two longer (1.50 Å) S–O bond length. There are thirteen inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one K, one Ca, and one S atom. In the second O site, O is bonded in a distorted single-bond geometry to one K, two Ca, and one S atom. In the third O site, O is bonded in a 1-coordinate geometry to two Ca and one S atom. In the fourth O site, O is bonded in a single-bond geometry to one Ca atom. In the fifth O site, O is bonded in a 1-coordinate geometry to two equivalent Ca and one S atom. In the sixth O site, O is bonded in a 1-coordinate geometry to two equivalent Ca and one S atom. In the seventh O site, O is bonded in a 3-coordinate geometry to two Ca and one S atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two equivalent K, one Ca, and one S atom. In the ninth O site, O is bonded in a 1-coordinate geometry to one K, two Ca, and one S atom. In the tenth O site, O is bonded in a 1-coordinate geometry to one K, one Ca, and one S atom. In the eleventh O site, O is bonded in a 4-coordinate geometry to one K, two Ca, and one S atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to two Ca and one S atom. In the thirteenth O site, O is bonded in a 1-coordinate geometry to one K, two equivalent Ca, and one S atom.},
doi = {10.17188/1651494},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}