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Title: Materials Data on K2Cd(SeO5)2 by Materials Project

Abstract

K2Cd(SeO5)2 crystallizes in the triclinic P-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 2.70–3.16 Å. In the second 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 2.78–3.20 Å. Cd is bonded to six O atoms to form CdO6 octahedra that share corners with four SeO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.26–2.49 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded to four O atoms to form SeO4 tetrahedra that share corners with two equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 43–61°. There are a spread of Se–O bond distances ranging from 1.65–1.70 Å. In the second Se site, Se is bonded to four O atoms to form SeO4 tetrahedra that share corners with two equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of Se–O bond distances ranging from 1.66–1.70 Å. There aremore » ten inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent K and one Se atom. In the second O site, O is bonded in a 3-coordinate geometry to two equivalent K and one Se atom. In the third O site, O is bonded in a 4-coordinate geometry to two equivalent K, one Cd, and one Se atom. In the fourth O site, O is bonded in a 4-coordinate geometry to two equivalent K, one Cd, and one Se atom. In the fifth O site, O is bonded to two K, one Cd, and one Se atom to form a mixture of distorted corner and edge-sharing OK2CdSe tetrahedra. In the sixth O site, O is bonded to two K, one Cd, and one Se atom to form a mixture of distorted corner and edge-sharing OK2CdSe tetrahedra. In the seventh O site, O is bonded in a distorted single-bond geometry to one K and one Se atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two K and one Se atom. In the ninth O site, O is bonded in a single-bond geometry to one Cd atom. In the tenth O site, O is bonded in a water-like geometry to one K and one Cd atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1181057
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; K2Cd(SeO5)2; Cd-K-O-Se
OSTI Identifier:
1742126
DOI:
https://doi.org/10.17188/1742126

Citation Formats

The Materials Project. Materials Data on K2Cd(SeO5)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1742126.
The Materials Project. Materials Data on K2Cd(SeO5)2 by Materials Project. United States. doi:https://doi.org/10.17188/1742126
The Materials Project. 2020. "Materials Data on K2Cd(SeO5)2 by Materials Project". United States. doi:https://doi.org/10.17188/1742126. https://www.osti.gov/servlets/purl/1742126. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1742126,
title = {Materials Data on K2Cd(SeO5)2 by Materials Project},
author = {The Materials Project},
abstractNote = {K2Cd(SeO5)2 crystallizes in the triclinic P-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 2.70–3.16 Å. In the second 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 2.78–3.20 Å. Cd is bonded to six O atoms to form CdO6 octahedra that share corners with four SeO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.26–2.49 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded to four O atoms to form SeO4 tetrahedra that share corners with two equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 43–61°. There are a spread of Se–O bond distances ranging from 1.65–1.70 Å. In the second Se site, Se is bonded to four O atoms to form SeO4 tetrahedra that share corners with two equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of Se–O bond distances ranging from 1.66–1.70 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent K and one Se atom. In the second O site, O is bonded in a 3-coordinate geometry to two equivalent K and one Se atom. In the third O site, O is bonded in a 4-coordinate geometry to two equivalent K, one Cd, and one Se atom. In the fourth O site, O is bonded in a 4-coordinate geometry to two equivalent K, one Cd, and one Se atom. In the fifth O site, O is bonded to two K, one Cd, and one Se atom to form a mixture of distorted corner and edge-sharing OK2CdSe tetrahedra. In the sixth O site, O is bonded to two K, one Cd, and one Se atom to form a mixture of distorted corner and edge-sharing OK2CdSe tetrahedra. In the seventh O site, O is bonded in a distorted single-bond geometry to one K and one Se atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two K and one Se atom. In the ninth O site, O is bonded in a single-bond geometry to one Cd atom. In the tenth O site, O is bonded in a water-like geometry to one K and one Cd atom.},
doi = {10.17188/1742126},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}