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Title: Materials Data on Ca3(AsO9)2 by Materials Project

Abstract

(Ca3As2O17)2O2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of one oxygen molecule and one Ca3As2O17 framework. In the Ca3As2O17 framework, there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.75 Å. In the second Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.95 Å. In the third Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.25–2.78 Å. There are two inequivalent As sites. In the first As site, As is bonded in a distorted tetrahedral geometry to four O atoms. There are a spread of As–O bond distances ranging from 1.66–1.97 Å. In the second As site, As is bonded in a tetrahedral geometry to four O atoms. There are a spread of As–O bond distances ranging from 1.71–1.74 Å. There are seventeen inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry tomore » one Ca and one As atom. In the second O site, O is bonded in a distorted trigonal planar geometry to one Ca, one As, and one O atom. The O–O bond length is 1.42 Å. In the third O site, O is bonded in a distorted single-bond geometry to one Ca and one As atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one As and one O atom. The O–O bond length is 1.31 Å. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to two Ca and one As atom. In the sixth O site, O is bonded in a 3-coordinate geometry to two Ca and one As atom. In the seventh O site, O is bonded in a 3-coordinate geometry to two Ca and one As atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and one As atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Ca and one O atom. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and one O atom. The O–O bond length is 1.30 Å. In the eleventh O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ca and one O atom. The O–O bond length is 1.34 Å. In the twelfth O site, O is bonded in a 3-coordinate geometry to two Ca and one O atom. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to two Ca atoms. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Ca and one O atom. The O–O bond length is 1.31 Å. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to one Ca and one O atom. The O–O bond length is 1.33 Å. In the sixteenth O site, O is bonded in a bent 120 degrees geometry to two O atoms. In the seventeenth O site, O is bonded in a bent 120 degrees geometry to two O atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1200693
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; Ca3(AsO9)2; As-Ca-O
OSTI Identifier:
1681314
DOI:
https://doi.org/10.17188/1681314

Citation Formats

The Materials Project. Materials Data on Ca3(AsO9)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1681314.
The Materials Project. Materials Data on Ca3(AsO9)2 by Materials Project. United States. doi:https://doi.org/10.17188/1681314
The Materials Project. 2020. "Materials Data on Ca3(AsO9)2 by Materials Project". United States. doi:https://doi.org/10.17188/1681314. https://www.osti.gov/servlets/purl/1681314. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1681314,
title = {Materials Data on Ca3(AsO9)2 by Materials Project},
author = {The Materials Project},
abstractNote = {(Ca3As2O17)2O2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of one oxygen molecule and one Ca3As2O17 framework. In the Ca3As2O17 framework, there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.75 Å. In the second Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.95 Å. In the third Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.25–2.78 Å. There are two inequivalent As sites. In the first As site, As is bonded in a distorted tetrahedral geometry to four O atoms. There are a spread of As–O bond distances ranging from 1.66–1.97 Å. In the second As site, As is bonded in a tetrahedral geometry to four O atoms. There are a spread of As–O bond distances ranging from 1.71–1.74 Å. There are seventeen inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Ca and one As atom. In the second O site, O is bonded in a distorted trigonal planar geometry to one Ca, one As, and one O atom. The O–O bond length is 1.42 Å. In the third O site, O is bonded in a distorted single-bond geometry to one Ca and one As atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one As and one O atom. The O–O bond length is 1.31 Å. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to two Ca and one As atom. In the sixth O site, O is bonded in a 3-coordinate geometry to two Ca and one As atom. In the seventh O site, O is bonded in a 3-coordinate geometry to two Ca and one As atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and one As atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Ca and one O atom. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and one O atom. The O–O bond length is 1.30 Å. In the eleventh O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ca and one O atom. The O–O bond length is 1.34 Å. In the twelfth O site, O is bonded in a 3-coordinate geometry to two Ca and one O atom. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to two Ca atoms. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Ca and one O atom. The O–O bond length is 1.31 Å. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to one Ca and one O atom. The O–O bond length is 1.33 Å. In the sixteenth O site, O is bonded in a bent 120 degrees geometry to two O atoms. In the seventeenth O site, O is bonded in a bent 120 degrees geometry to two O atoms.},
doi = {10.17188/1681314},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}