Materials Data on Nd2Mo8O45 by Materials Project

Abstract

Nd2Mo8O45 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Nd2Mo8O45 sheet oriented in the (0, 0, 1) direction. Nd is bonded in a 6-coordinate geometry to seven O atoms. There are a spread of Nd–O bond distances ranging from 2.19–3.29 Å. There are four 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 1.71–2.31 Å. In the second 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 1.72–2.67 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 1.71–2.30 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 1.71–2.40 Å. There are twenty-three inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Nd and one Mo atom. In the second O site, O is bonded in a 4-coordinate geometry to four Mo atoms. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to three 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 linear geometry to two equivalent 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 bent 150 degrees geometry to one Nd and one Mo atom. In the eighth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Mo atoms. In the ninth O site, O is bonded in a single-bond geometry to one Mo atom. In the tenth O site, O is bonded in a single-bond geometry to one Mo atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Nd and one Mo atom. 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 bent 150 degrees geometry to one Nd and one O atom. The O–O bond length is 1.23 Å. In the sixteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Nd and one O atom. The O–O bond length is 1.35 Å. In the seventeenth O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.26 Å) and one longer (1.35 Å) O–O bond length. In the eighteenth O site, O is bonded in a water-like geometry to one Nd and one O atom. The O–O bond length is 1.27 Å. In the nineteenth O site, O is bonded in a bent 120 degrees geometry to one Nd and one O atom. In the twentieth O site, O is bonded in a single-bond geometry to one O atom. In the twenty-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 twenty-second O site, O is bonded in a single-bond geometry to one O atom. In the twenty-third O site, O is bonded in a single-bond geometry to one O atom.