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Title: Materials Data on K2CaS2O9 by Materials Project

Abstract

K2CaS2O9 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two 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 2.76–3.13 Å. In the second K site, K is bonded to eight O atoms to form distorted KO8 hexagonal bipyramids that share corners with four equivalent KO8 hexagonal bipyramids, corners with three SO4 tetrahedra, and edges with two equivalent SO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.77–3.15 Å. Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.81 Å. There are two 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 KO8 hexagonal bipyramids. There is three shorter (1.49 Å) and one longer (1.50 Å) S–O bond length. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one KO8 hexagonal bipyramid and edges with two equivalent KO8 hexagonal bipyramids. There aremore » a spread of S–O bond distances ranging from 1.49–1.51 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two equivalent Ca and one S atom. In the second O site, O is bonded in a distorted tetrahedral geometry to two K, one Ca, and one S atom. In the third O site, O is bonded in a 1-coordinate geometry to one K, one Ca, and one S atom. In the fourth O site, O is bonded in a distorted single-bond geometry to four K and one S 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 distorted single-bond geometry to two K, one Ca, and one S atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one K, one Ca, and one S atom. In the eighth O site, O is bonded in a distorted single-bond geometry to four K and one S atom. In the ninth O site, O is bonded in a 3-coordinate geometry to two K and one Ca atom.« less

Publication Date:
Other Number(s):
mp-1192546
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; K2CaS2O9; Ca-K-O-S
OSTI Identifier:
1729138
DOI:
https://doi.org/10.17188/1729138

Citation Formats

The Materials Project. Materials Data on K2CaS2O9 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1729138.
The Materials Project. Materials Data on K2CaS2O9 by Materials Project. United States. doi:https://doi.org/10.17188/1729138
The Materials Project. 2019. "Materials Data on K2CaS2O9 by Materials Project". United States. doi:https://doi.org/10.17188/1729138. https://www.osti.gov/servlets/purl/1729138. Pub date:Thu Sep 05 00:00:00 EDT 2019
@article{osti_1729138,
title = {Materials Data on K2CaS2O9 by Materials Project},
author = {The Materials Project},
abstractNote = {K2CaS2O9 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two 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 2.76–3.13 Å. In the second K site, K is bonded to eight O atoms to form distorted KO8 hexagonal bipyramids that share corners with four equivalent KO8 hexagonal bipyramids, corners with three SO4 tetrahedra, and edges with two equivalent SO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.77–3.15 Å. Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.81 Å. There are two 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 KO8 hexagonal bipyramids. There is three shorter (1.49 Å) and one longer (1.50 Å) S–O bond length. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one KO8 hexagonal bipyramid and edges with two equivalent KO8 hexagonal bipyramids. There are a spread of S–O bond distances ranging from 1.49–1.51 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two equivalent Ca and one S atom. In the second O site, O is bonded in a distorted tetrahedral geometry to two K, one Ca, and one S atom. In the third O site, O is bonded in a 1-coordinate geometry to one K, one Ca, and one S atom. In the fourth O site, O is bonded in a distorted single-bond geometry to four K and one S 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 distorted single-bond geometry to two K, one Ca, and one S atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one K, one Ca, and one S atom. In the eighth O site, O is bonded in a distorted single-bond geometry to four K and one S atom. In the ninth O site, O is bonded in a 3-coordinate geometry to two K and one Ca atom.},
doi = {10.17188/1729138},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {9}
}