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Title: Materials Data on K2CaAs2O7 by Materials Project

Abstract

K2CaAs2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.85–3.23 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.34 Å. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six AsO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.34–2.43 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent CaO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–50°. There are a spread of As–O bond distances ranging from 1.70–1.83 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent CaO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–51°.more » There are a spread of As–O bond distances ranging from 1.69–1.83 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one Ca2+, and one As5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent K1+, one Ca2+, and one As5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ca2+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent K1+, one Ca2+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ca2+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and two As5+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three K1+, one Ca2+, and one As5+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-557367
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; K2CaAs2O7; As-Ca-K-O
OSTI Identifier:
1269805
DOI:
10.17188/1269805

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on K2CaAs2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269805.
Persson, Kristin, & Project, Materials. Materials Data on K2CaAs2O7 by Materials Project. United States. doi:10.17188/1269805.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on K2CaAs2O7 by Materials Project". United States. doi:10.17188/1269805. https://www.osti.gov/servlets/purl/1269805. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1269805,
title = {Materials Data on K2CaAs2O7 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {K2CaAs2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.85–3.23 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.34 Å. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six AsO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.34–2.43 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent CaO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–50°. There are a spread of As–O bond distances ranging from 1.70–1.83 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent CaO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–51°. There are a spread of As–O bond distances ranging from 1.69–1.83 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one Ca2+, and one As5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent K1+, one Ca2+, and one As5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ca2+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent K1+, one Ca2+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ca2+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and two As5+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three K1+, one Ca2+, and one As5+ atom.},
doi = {10.17188/1269805},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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