Materials Data on Na3(Mo9O26)2 by Materials Project

Dataset · Fri Jan 11 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1654053· OSTI ID:1654053

Na3(Mo9O26)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 1.80–2.61 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 1.61–2.89 Å. In the third Na1+ site, Na1+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.10–2.96 Å. There are eighteen inequivalent Mo+5.61+ sites. In the first Mo+5.61+ site, Mo+5.61+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.59–2.54 Å. In the second Mo+5.61+ site, Mo+5.61+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.98–2.19 Å. In the third Mo+5.61+ site, Mo+5.61+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.89–2.32 Å. In the fourth Mo+5.61+ site, Mo+5.61+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.65–2.49 Å. In the fifth Mo+5.61+ site, Mo+5.61+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.62–2.18 Å. In the sixth Mo+5.61+ site, Mo+5.61+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.60–2.52 Å. In the seventh Mo+5.61+ site, Mo+5.61+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.50–2.32 Å. In the eighth Mo+5.61+ site, Mo+5.61+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.46–2.40 Å. In the ninth Mo+5.61+ site, Mo+5.61+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.53–2.47 Å. In the tenth Mo+5.61+ site, Mo+5.61+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.62–2.71 Å. In the eleventh Mo+5.61+ site, Mo+5.61+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.60–2.36 Å. In the twelfth Mo+5.61+ site, Mo+5.61+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Mo–O bond distances ranging from 1.63–2.33 Å. In the thirteenth Mo+5.61+ site, Mo+5.61+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.51–2.65 Å. In the fourteenth Mo+5.61+ site, Mo+5.61+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.82–2.48 Å. In the fifteenth Mo+5.61+ site, Mo+5.61+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.46–2.44 Å. In the sixteenth Mo+5.61+ site, Mo+5.61+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.79–2.18 Å. In the seventeenth Mo+5.61+ site, Mo+5.61+ is bonded in a distorted single-bond geometry to three O2- atoms. There are a spread of Mo–O bond distances ranging from 1.33–2.29 Å. In the eighteenth Mo+5.61+ site, Mo+5.61+ is bonded in a distorted single-bond geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.37–2.40 Å. There are fifty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Mo+5.61+ and one O2- atom. The O–O bond length is 1.31 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one Mo+5.61+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one Mo+5.61+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo+5.61+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Mo+5.61+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo+5.61+ and one O2- atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one Mo+5.61+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to two Mo+5.61+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Mo+5.61+ and one O2- atom. The O–O bond length is 1.33 Å. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one Mo+5.61+ atom. In the eleventh O2- site, O2- is bonded in a distorted L-shaped geometry to two Mo+5.61+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Mo+5.61+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mo+5.61+, and one O2- atom. The O–O bond length is 1.23 Å. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and one Mo+5.61+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ and one Mo+5.61+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo+5.61+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mo+5.61+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Mo+5.61+ atoms. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Mo+5.61+ atom. In the twentieth O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and one Mo+5.61+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Mo+5.61+ atoms. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to two Mo+5.61+ atoms. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to two Mo+5.61+ atoms. In the twenty-fourth O2- site, O2- is bonded in a single-bond geometry to one Mo+5.61+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and one Mo+5.61+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Mo+5.61+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Mo+5.61+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted L-shaped geometry to two Mo+5.61+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one O2- atom. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to two Mo+5.61+ and two O2- atoms. There is one shorter (1.08 Å) and one longer (1.79 Å) O–O bond length. In the thirty-first O2- site, O2- is bonded in a distorted water-like geometry to two Mo+5.61+ atoms. In the thirty-second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Mo+5.61+, and one O2- atom. The O–O bond length is 1.83 Å. In the thirty-third O2- site, O2- is bonded in a 1-coordinate geometry to one Mo+5.61+ and one O2- atom. In the thirty-fourth O2- site, O2- is bonded in a single-bond geometry to one O2- atom. In the thirty-fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo+5.61+ atoms. In the thirty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Mo+5.61+ atoms. In the thirty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Mo+5.61+ and one O2- atom. In the thirty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Mo+5.61+ atoms. In the thirty-ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo+5.61+ atom. In the fortieth O2- site, O2- is bonded in a distorted water-like geometry to two Mo+5.61+ atoms. In the forty-first O2- site, O2- is bonded in a single-bond geometry to one Mo+5.61+ and one O2- atom. In the forty-second O2- site, O2- is bonded in a 2-coordinate geometry to one Mo+5.61+ and one O2- atom. The O–O bond length is 1.41 Å. In the forty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Mo+5.61+ atoms. In the forty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Mo+5.61+ atoms. In the forty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Mo+5.61+ atoms. In the forty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo+5.61+ and one O2- atom. In the forty-seventh O2- site, O2- is bonded in a single-bond geometry to one Mo+5.61+ atom. In the forty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Mo+5.61+ atoms. In the forty-ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Mo+5.61+ atoms. In the fiftieth O2- site, O2- is bonded in a single-bond geometry to one Mo+5.61+ atom. In the fifty-first O2- site, O2- is bonded in a 1-coordinate geometry to two Mo+5.61+ atoms. In the fifty-second O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo+5.61+ atoms.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1654053
• Report Number(s): mp-1173856
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Mo-Na-O
Na3(Mo9O26)2
crystal structure