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Title: Materials Data on Ba4Mn2Ag2As4O17 by Materials Project

Abstract

Ba4Mn2Ag2As4O17 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.17 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.21 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–2.95 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–2.86 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three AsO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.17 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three AsO4more » tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.19 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.12–2.88 Å. In the second Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.14–2.84 Å. There are four inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 60–61°. There are a spread of As–O bond distances ranging from 1.71–1.75 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. There is two shorter (1.72 Å) and two longer (1.74 Å) As–O bond length. In the third As5+ site, As5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.77–1.83 Å. In the fourth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–46°. There are a spread of As–O bond distances ranging from 1.71–1.76 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Mn2+, and one As5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Mn2+, and one As5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Mn2+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Ba2+, one Mn2+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and one As5+ atom. In the seventh O2- site, O2- is bonded to one Ba2+, two Mn2+, and one Ag1+ atom to form distorted corner-sharing OBaMn2Ag tetrahedra. In the eighth O2- site, O2- is bonded to one Ba2+, two Mn2+, and one Ag1+ atom to form distorted corner-sharing OBaMn2Ag tetrahedra. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one As5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one As5+ atom. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to two Mn2+ and one As5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn2+ and one As5+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Ag1+, and one As5+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Ag1+, and one As5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one As5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one As5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one As5+ atom.« less

Publication Date:
Other Number(s):
mp-1228293
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; Ba4Mn2Ag2As4O17; Ag-As-Ba-Mn-O
OSTI Identifier:
1744623
DOI:
https://doi.org/10.17188/1744623

Citation Formats

The Materials Project. Materials Data on Ba4Mn2Ag2As4O17 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1744623.
The Materials Project. Materials Data on Ba4Mn2Ag2As4O17 by Materials Project. United States. doi:https://doi.org/10.17188/1744623
The Materials Project. 2020. "Materials Data on Ba4Mn2Ag2As4O17 by Materials Project". United States. doi:https://doi.org/10.17188/1744623. https://www.osti.gov/servlets/purl/1744623. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1744623,
title = {Materials Data on Ba4Mn2Ag2As4O17 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba4Mn2Ag2As4O17 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.17 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.21 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–2.95 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–2.86 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three AsO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.17 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three AsO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.19 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.12–2.88 Å. In the second Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.14–2.84 Å. There are four inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 60–61°. There are a spread of As–O bond distances ranging from 1.71–1.75 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. There is two shorter (1.72 Å) and two longer (1.74 Å) As–O bond length. In the third As5+ site, As5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.77–1.83 Å. In the fourth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–46°. There are a spread of As–O bond distances ranging from 1.71–1.76 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Mn2+, and one As5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Mn2+, and one As5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Mn2+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Ba2+, one Mn2+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and one As5+ atom. In the seventh O2- site, O2- is bonded to one Ba2+, two Mn2+, and one Ag1+ atom to form distorted corner-sharing OBaMn2Ag tetrahedra. In the eighth O2- site, O2- is bonded to one Ba2+, two Mn2+, and one Ag1+ atom to form distorted corner-sharing OBaMn2Ag tetrahedra. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one As5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one As5+ atom. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to two Mn2+ and one As5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn2+ and one As5+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Ag1+, and one As5+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Ag1+, and one As5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one As5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one As5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one As5+ atom.},
doi = {10.17188/1744623},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}