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Title: Materials Data on K3As2O11 by Materials Project

Abstract

K3As2O11 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are three inequivalent K sites. In the first K site, K is bonded in a 2-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.70–3.36 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 2.55–3.24 Å. In the third K site, K is bonded in a 2-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.58–3.30 Å. There are two inequivalent As sites. In the first As site, As is bonded to four O atoms to form edge-sharing AsO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.65–1.85 Å. In the second As site, As is bonded to four O atoms to form distorted edge-sharing AsO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.66–1.87 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one K and one As atom. In the second O site, O is bondedmore » in a 2-coordinate geometry to two K and one As atom. In the third O site, O is bonded in a 3-coordinate geometry to two K and one O atom. The O–O bond length is 1.24 Å. In the fourth O site, O is bonded in a distorted L-shaped geometry to two K and two As atoms. In the fifth O site, O is bonded in a T-shaped geometry to three K atoms. In the sixth O site, O is bonded in a distorted L-shaped geometry to two K and one O atom. In the seventh O site, O is bonded in a 3-coordinate geometry to two K and two As atoms. In the eighth O site, O is bonded in a 4-coordinate geometry to three K and one O atom. The O–O bond length is 1.25 Å. In the ninth O site, O is bonded in a single-bond geometry to one K and one As atom. In the tenth O site, O is bonded in a 4-coordinate geometry to three K and one O atom. In the eleventh O site, O is bonded in a distorted T-shaped geometry to two K and one As atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1200450
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; K3As2O11; As-K-O
OSTI Identifier:
1732924
DOI:
https://doi.org/10.17188/1732924

Citation Formats

The Materials Project. Materials Data on K3As2O11 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1732924.
The Materials Project. Materials Data on K3As2O11 by Materials Project. United States. doi:https://doi.org/10.17188/1732924
The Materials Project. 2020. "Materials Data on K3As2O11 by Materials Project". United States. doi:https://doi.org/10.17188/1732924. https://www.osti.gov/servlets/purl/1732924. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1732924,
title = {Materials Data on K3As2O11 by Materials Project},
author = {The Materials Project},
abstractNote = {K3As2O11 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are three inequivalent K sites. In the first K site, K is bonded in a 2-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.70–3.36 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 2.55–3.24 Å. In the third K site, K is bonded in a 2-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.58–3.30 Å. There are two inequivalent As sites. In the first As site, As is bonded to four O atoms to form edge-sharing AsO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.65–1.85 Å. In the second As site, As is bonded to four O atoms to form distorted edge-sharing AsO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.66–1.87 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one K and one As atom. In the second O site, O is bonded in a 2-coordinate geometry to two K and one As atom. In the third O site, O is bonded in a 3-coordinate geometry to two K and one O atom. The O–O bond length is 1.24 Å. In the fourth O site, O is bonded in a distorted L-shaped geometry to two K and two As atoms. In the fifth O site, O is bonded in a T-shaped geometry to three K atoms. In the sixth O site, O is bonded in a distorted L-shaped geometry to two K and one O atom. In the seventh O site, O is bonded in a 3-coordinate geometry to two K and two As atoms. In the eighth O site, O is bonded in a 4-coordinate geometry to three K and one O atom. The O–O bond length is 1.25 Å. In the ninth O site, O is bonded in a single-bond geometry to one K and one As atom. In the tenth O site, O is bonded in a 4-coordinate geometry to three K and one O atom. In the eleventh O site, O is bonded in a distorted T-shaped geometry to two K and one As atom.},
doi = {10.17188/1732924},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}