Materials Data on Ce2Te(Mo2O15)3 by Materials Project

Abstract

Ce2Mo6TeO43O2 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one oxygen molecule and one Ce2Mo6TeO43 ribbon oriented in the (-1, 1, 0) direction. In the Ce2Mo6TeO43 ribbon, there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ce–O bond distances ranging from 2.01–2.87 Å. In the second Ce site, Ce is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.14–2.92 Å. There are six 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 1.71–2.36 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 1.71–2.39 Å. In the third 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 1.72–2.54 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 1.72–2.47 Å. In the fifth 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 1.71–2.57 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 1.71–2.50 Å. Te is bonded in an octahedral geometry to six O atoms. There are a spread of Te–O bond distances ranging from 1.91–2.02 Å. There are forty-three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the second O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to two Mo and one Te atom. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Mo and one Te atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Ce and one O atom. The O–O bond length is 1.33 Å. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Ce and one O atom. The O–O bond length is 1.32 Å. In the seventh O site, O is bonded in a single-bond geometry to one Ce atom. In the eighth O site, O is bonded in a single-bond geometry to one Ce atom. In the ninth O site, O is bonded in a linear geometry to one Ce and one Mo atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Ce and one Mo atom. In the eleventh O site, O is bonded in a single-bond geometry to 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 two Mo atoms. In the fourteenth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the fifteenth O site, O is bonded in a 3-coordinate geometry to two Mo and one Te atom. In the sixteenth O site, O is bonded in a 3-coordinate geometry to two Mo and one Te atom. In the seventeenth O site, O is bonded in a bent 120 degrees geometry to one Ce and one O atom. The O–O bond length is 1.33 Å. In the eighteenth O site, O is bonded in a 1-coordinate geometry to one Ce and one O atom. The O–O bond length is 2.04 Å. In the nineteenth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.26 Å. In the twentieth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.26 Å. In the twenty-first O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the twenty-second O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the twenty-third O site, O is bonded in a bent 120 degrees geometry to one Ce and one O atom. In the twenty-fourth O site, O is bonded in a bent 120 degrees geometry to one Ce and one O atom. In the twenty-fifth O site, O is bonded in a bent 120 degrees geometry to two O atoms. In the twenty-sixth O site, O is bonded in a bent 120 degrees geometry to two O atoms. In the twenty-seventh O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the twenty-eighth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the twenty-ninth O site, O is bonded in a 3-coordinate geometry to two Mo and one Te atom. In the thirtieth O site, O is bonded in a 2-coordinate geometry to two Mo and one Te 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 single-bond geometry to one Mo atom. In the thirty-fourth O site, O is bonded in a single-bond geometry to one Mo atom. In the thirty-fifth O site, O is bonded in a bent 150 degrees geometry to one Ce and one Mo atom. In the thirty-sixth O site, O is bonded in a bent 150 degrees geometry to one Ce and one Mo atom. In the thirty-seventh O site, O is bonded in a single-bond geometry to one Mo atom. In the thirty-eighth O site, O is bonded in a single-bond geometry to one Mo atom. In the thirty-ninth O site, O is bonded in a single-bond geometry to one Ce atom. In the fortieth O site, O is bonded in a single-bond geometry to one Ce atom. In the forty-first O site, O is bonded in a bent 120 degrees geometry to two O atoms. The O–O bond length is 1.26 Å. In the forty-second O site, O is bonded in a single-bond geometry to one Ce and one O atom. In the forty-third O site, O is bonded in a single-bond geometry to one O atom.