Materials Data on Na3Cr(Mo3O16)2 by Materials Project

Abstract

Na3Cr(Mo3O16)2 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 distorted octahedral geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.45–2.70 Å. In the second Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.25–3.00 Å. There are three inequivalent Mo sites. In the first Mo site, Mo is bonded in a 4-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.41 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 1.74–2.49 Å. In the third Mo site, Mo is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.18 Å. Cr is bonded in an octahedral geometry to six O atoms. There are a spread of Cr–O bond distances ranging from 1.75–1.98 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to two Mo and one Cr atom. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to two Mo and one Cr atom. In the third O site, O is bonded in a single-bond geometry to one Mo and one Cr atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the seventh O site, O is bonded in a single-bond geometry to one Mo atom. In the eighth O site, O is bonded in a distorted linear geometry to one Na and one Mo atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one Na and one Mo atom. In the tenth O site, O is bonded in a 2-coordinate geometry to two Na and one Mo atom. In the eleventh O site, O is bonded in a distorted T-shaped geometry to two equivalent Na and one Mo atom. In the twelfth O site, O is bonded in a single-bond geometry to one Mo atom. 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 1.23 Å. In the fourteenth O site, O is bonded in a single-bond geometry to one O atom. In the fifteenth O site, O is bonded in a single-bond geometry to one Na atom. In the sixteenth O site, O is bonded in a 3-coordinate geometry to two equivalent Na and one O atom. The O–O bond length is 1.24 Å.