Materials Data on Na2Mo2As3O16 by Materials Project

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

DOI:https://doi.org/10.17188/1708000· OSTI ID:1708000

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.

• 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: 1708000
• Report Number(s): mp-1181288
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
As-Mo-Na-O
Na2Mo2As3O16
crystal structure