Materials Data on Na3V(MoO7)3 by Materials Project

Abstract

Na3V(MoO7)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.24–2.54 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.46–2.95 Å. In the third Na site, Na is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.31–2.83 Å. V is bonded in a tetrahedral geometry to five O atoms. There are a spread of V–O bond distances ranging from 1.74–2.40 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 1.74–2.52 Å. In the second Mo site, Mo is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Mo–O bond distances ranging from 1.72–1.93 Å. In the third 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 1.74–2.45 Å. There are twenty-one inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Na and one Mo atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Na and one Mo atom. In the third O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. 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 distorted single-bond geometry to one V and one Mo atom. In the sixth O site, O is bonded in a 1-coordinate geometry to one Na, one V, and 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 bent 120 degrees geometry to one Na and one Mo atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the tenth O site, O is bonded in a distorted single-bond geometry to one V and one Mo atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Na and one Mo atom. In the twelfth O site, O is bonded in a water-like geometry to one Na and one Mo atom. In the thirteenth O site, O is bonded in a 4-coordinate geometry to three Na and one V atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the fifteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one O atom. The O–O bond length is 1.22 Å. In the sixteenth O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.29 Å) and one longer (1.33 Å) O–O bond length. In the seventeenth O site, O is bonded in a water-like geometry to one Na and one O atom. In the eighteenth O site, O is bonded in a distorted water-like geometry to one Na and one V atom. In the nineteenth O site, O is bonded in a single-bond geometry to one O atom. In the twentieth O site, O is bonded in an L-shaped geometry to one Na and one O atom. In the twenty-first O site, O is bonded in a 3-coordinate geometry to two Na and one O atom.