Materials Data on MnZn3(MoO5)9 by Materials Project

Abstract

Mo9MnZn3O43O2 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of two water molecules and one Mo9MnZn3O43 framework. In the Mo9MnZn3O43 framework, there are nine 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 1.72–2.33 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 1.72–2.38 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 1.72–2.35 Å. In the fourth 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 1.72–2.28 Å. In the fifth 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 1.72–2.26 Å. In the sixth 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 1.72–2.27 Å. In the seventh 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 1.72–2.29 Å. In the eighth 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 1.72–2.26 Å. In the ninth 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 1.72–2.26 Å. Mn is bonded in an octahedral geometry to six O atoms. There are a spread of Mn–O bond distances ranging from 1.92–1.95 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a trigonal bipyramidal geometry to five O atoms. There are a spread of Zn–O bond distances ranging from 1.98–2.03 Å. In the second Zn site, Zn is bonded in a distorted square pyramidal geometry to five O atoms. There are a spread of Zn–O bond distances ranging from 1.94–2.09 Å. In the third Zn site, Zn is bonded in a trigonal bipyramidal geometry to five O atoms. There are a spread of Zn–O bond distances ranging from 1.98–2.04 Å. There are forty-three inequivalent O sites. In the first O site, O is bonded in a linear geometry to one Mo and one Zn atom. In the second O site, O is bonded in a linear geometry to one Mo and one Zn atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Mo and one Zn atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Mo and one Zn atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Mo and one Zn atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Mo and one Zn atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the eighth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. 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 bent 120 degrees geometry to two Mo atoms. In the eleventh O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the twelfth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the thirteenth O site, O is bonded in a single-bond geometry to one Mo atom. In the fourteenth O site, O is bonded in a single-bond geometry to one Mo atom. In the fifteenth O site, O is bonded in a single-bond geometry to one Mo atom. In the sixteenth O site, O is bonded in a single-bond geometry to one Mo atom. In the seventeenth O site, O is bonded in a single-bond geometry to one Mo atom. In the eighteenth O site, O is bonded in a single-bond geometry to one Mo atom. In the nineteenth O site, O is bonded in a single-bond geometry to one Zn atom. In the twentieth O site, O is bonded in a single-bond geometry to one Zn atom. In the twenty-first O site, O is bonded in a single-bond geometry to one Zn atom. In the twenty-second O site, O is bonded in a single-bond geometry to one Zn and one O atom. The O–O bond length is 2.03 Å. In the twenty-third O site, O is bonded in a single-bond geometry to one Zn atom. In the twenty-fourth O site, O is bonded in a single-bond geometry to one Zn and one O atom. The O–O bond length is 2.03 Å. In the twenty-fifth O site, O is bonded in a trigonal non-coplanar geometry to three Mo atoms. In the twenty-sixth O site, O is bonded in a trigonal non-coplanar geometry to three Mo atoms. In the twenty-seventh O site, O is bonded in a single-bond geometry to one Mo atom. In the twenty-eighth O site, O is bonded in a single-bond geometry to one Mo and one O atom. The O–O bond length is 2.11 Å. In the twenty-ninth O site, O is bonded in a single-bond geometry to one Mo and one O atom. The O–O bond length is 2.11 Å. In the thirtieth O site, O is bonded in a single-bond geometry to one Mo atom. In the thirty-first O site, O is bonded in a single-bond geometry to one Mo atom. In the thirty-second O site, O is bonded in a single-bond geometry to one Mo atom. In the thirty-third O site, O is bonded in a 2-coordinate geometry to two O atoms. In the thirty-fourth O site, O is bonded in a distorted L-shaped geometry to two O atoms. In the thirty-fifth O site, O is bonded in a 4-coordinate geometry to three Mo and one Mn atom. In the thirty-sixth O site, O is bonded in a 4-coordinate geometry to three Mo and one Mn atom. In the thirty-seventh O site, O is bonded in a 4-coordinate geometry to three Mo and one Mn atom. In the thirty-eighth O site, O is bonded to three Mo and one Mn atom to form distorted edge-sharing OMnMo3 trigonal pyramids. In the thirty-ninth O site, O is bonded to three Mo and one Mn atom to form distorted edge-sharing OMnMo3 trigonal pyramids. In the fortieth O site, O is bonded to three Mo and one Mn atom to form distorted edge-sharing OMnMo3 trigonal pyramids. In the forty-first O site, O is bonded in a single-bond geometry to one Zn atom. In the forty-second O site, O is bonded in a single-bond geometry to one Zn atom. In the forty-third O site, O is bonded in a single-bond geometry to one Zn atom.