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Title: Materials Data on Na2Mo2As3O16 by Materials Project

Abstract

Na2Mo2As3O16 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.33–2.88 Å. In the second Na site, Na is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.70 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.45 Å. In the second Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.46 Å. There are three inequivalent As sites. In the first As site, As is bonded in a distorted T-shaped geometry to three O atoms. There are a spread of As–O bond distances ranging from 1.80–1.85 Å. In the second As site, As is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There are a spread of As–O bond distances ranging from 1.82–1.87more » Å. In the third As site, As is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of As–O bond distances ranging from 1.83–2.45 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Mo and one As atom. In the second O site, O is bonded in a single-bond geometry to one Mo atom. In the third O site, O is bonded in a 2-coordinate geometry to one Na and two Mo atoms. In the fourth O site, O is bonded to one Na and three Mo atoms to form distorted edge-sharing ONaMo3 tetrahedra. In the fifth O site, O is bonded in a single-bond geometry to one Mo atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Mo and one As atom. In the seventh O site, O is bonded in a 3-coordinate geometry to two Mo and one As atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one Mo and one As atom. In the ninth O site, O is bonded in a trigonal planar geometry to one Na and two As atoms. In the tenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na and two As atoms. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to one Na and two As atoms. In the twelfth O site, O is bonded in an L-shaped geometry to one Na and one O atom. The O–O bond length is 1.31 Å. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. The O–O bond length is 1.26 Å. In the fourteenth O site, O is bonded in a 3-coordinate geometry to two Na and one O atom. The O–O bond length is 1.38 Å. In the fifteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and two O atoms. In the sixteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one O atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1181288
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; Na2Mo2As3O16; As-Mo-Na-O
OSTI Identifier:
1708000
DOI:
https://doi.org/10.17188/1708000

Citation Formats

The Materials Project. Materials Data on Na2Mo2As3O16 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1708000.
The Materials Project. Materials Data on Na2Mo2As3O16 by Materials Project. United States. doi:https://doi.org/10.17188/1708000
The Materials Project. 2019. "Materials Data on Na2Mo2As3O16 by Materials Project". United States. doi:https://doi.org/10.17188/1708000. https://www.osti.gov/servlets/purl/1708000. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1708000,
title = {Materials Data on Na2Mo2As3O16 by Materials Project},
author = {The Materials Project},
abstractNote = {Na2Mo2As3O16 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.33–2.88 Å. In the second Na site, Na is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.70 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.45 Å. In the second Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.46 Å. There are three inequivalent As sites. In the first As site, As is bonded in a distorted T-shaped geometry to three O atoms. There are a spread of As–O bond distances ranging from 1.80–1.85 Å. In the second As site, As is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There are a spread of As–O bond distances ranging from 1.82–1.87 Å. In the third As site, As is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of As–O bond distances ranging from 1.83–2.45 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Mo and one As atom. In the second O site, O is bonded in a single-bond geometry to one Mo atom. In the third O site, O is bonded in a 2-coordinate geometry to one Na and two Mo atoms. In the fourth O site, O is bonded to one Na and three Mo atoms to form distorted edge-sharing ONaMo3 tetrahedra. In the fifth O site, O is bonded in a single-bond geometry to one Mo atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Mo and one As atom. In the seventh O site, O is bonded in a 3-coordinate geometry to two Mo and one As atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one Mo and one As atom. In the ninth O site, O is bonded in a trigonal planar geometry to one Na and two As atoms. In the tenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na and two As atoms. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to one Na and two As atoms. In the twelfth O site, O is bonded in an L-shaped geometry to one Na and one O atom. The O–O bond length is 1.31 Å. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. The O–O bond length is 1.26 Å. In the fourteenth O site, O is bonded in a 3-coordinate geometry to two Na and one O atom. The O–O bond length is 1.38 Å. In the fifteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and two O atoms. In the sixteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one O atom.},
doi = {10.17188/1708000},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}