DOI: 10.17188/1286038
title: Materials Data on Nd4Mo31O56 by Materials Project

description: Nd4Mo31O56 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Nd sites. In the first Nd site, Nd is bonded in a distorted bent 150 degrees geometry to two O atoms. There is one shorter (1.45 Å) and one longer (1.47 Å) Nd–O bond length. In the second Nd site, Nd is bonded in a 7-coordinate geometry to two Mo and six O atoms. There are one shorter (2.09 Å) and one longer (2.12 Å) Nd–Mo bond lengths. There are a spread of Nd–O bond distances ranging from 2.14–2.97 Å. In the third Nd site, Nd is bonded in a distorted bent 150 degrees geometry to two O atoms. There is one shorter (1.43 Å) and one longer (1.64 Å) Nd–O bond length. In the fourth Nd site, Nd is bonded in a 7-coordinate geometry to two Mo and five O atoms. There are one shorter (2.04 Å) and one longer (2.38 Å) Nd–Mo bond lengths. There are a spread of Nd–O bond distances ranging from 1.92–2.62 Å. There are thirty-one inequivalent Mo sites. In the first Mo site, Mo is bonded in a 3-coordinate geometry to four O atoms. There are a spread of Mo–O bond distances ranging from 2.19–2.55 Å. In the second Mo site, Mo is bonded in a distorted bent 150 degrees geometry to three O atoms. There are a spread of Mo–O bond distances ranging from 1.65–2.41 Å. In the third Mo site, Mo is bonded in a 7-coordinate geometry to one Mo and six O atoms. The Mo–Mo bond length is 1.82 Å. There are a spread of Mo–O bond distances ranging from 2.10–2.81 Å. In the fourth Mo site, Mo is bonded in a 3-coordinate geometry to four O atoms. There are a spread of Mo–O bond distances ranging from 2.23–2.78 Å. In the fifth Mo site, Mo is bonded in a distorted water-like geometry to three O atoms. There are a spread of Mo–O bond distances ranging from 2.25–2.65 Å. In the sixth Mo site, Mo is bonded in a 2-coordinate geometry to one Mo and five O atoms. The Mo–Mo bond length is 1.97 Å. There are a spread of Mo–O bond distances ranging from 2.19–2.45 Å. In the seventh Mo site, Mo is bonded in a 2-coordinate geometry to four O atoms. There are a spread of Mo–O bond distances ranging from 1.53–2.66 Å. In the eighth Mo site, Mo is bonded in a 1-coordinate geometry to two O atoms. There are one shorter (1.75 Å) and one longer (2.39 Å) Mo–O bond lengths. In the ninth Mo site, Mo is bonded in a 2-coordinate geometry to two O atoms. There is one shorter (1.61 Å) and one longer (1.69 Å) Mo–O bond length. In the tenth Mo site, Mo is bonded in a 2-coordinate geometry to one Nd and three O atoms. There are a spread of Mo–O bond distances ranging from 1.55–2.79 Å. In the eleventh Mo site, Mo is bonded in a distorted bent 150 degrees geometry to four O atoms. There are a spread of Mo–O bond distances ranging from 1.64–2.83 Å. In the twelfth 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 1.79–2.70 Å. In the thirteenth Mo site, Mo is bonded in a 1-coordinate geometry to one Nd and five O atoms. There are a spread of Mo–O bond distances ranging from 1.33–2.78 Å. In the fourteenth 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 2.20–2.80 Å. In the fifteenth Mo site, Mo is bonded in a 3-coordinate geometry to one Mo and five O atoms. There are a spread of Mo–O bond distances ranging from 2.08–2.81 Å. In the sixteenth Mo site, Mo is bonded in a 2-coordinate geometry to three O atoms. There are a spread of Mo–O bond distances ranging from 1.66–2.49 Å. In the seventeenth Mo site, Mo is bonded in a 7-coordinate geometry to one Mo and six O atoms. The Mo–Mo bond length is 1.89 Å. There are a spread of Mo–O bond distances ranging from 2.17–2.74 Å. In the eighteenth Mo site, Mo is bonded in a 3-coordinate geometry to four O atoms. There are a spread of Mo–O bond distances ranging from 2.24–2.60 Å. In the nineteenth Mo site, Mo is bonded in a distorted single-bond geometry to three O atoms. There are a spread of Mo–O bond distances ranging from 2.27–2.91 Å. In the twentieth Mo site, Mo is bonded in a 2-coordinate geometry to four O atoms. There are a spread of Mo–O bond distances ranging from 1.50–2.62 Å. In the twenty-first Mo site, Mo is bonded in a 2-coordinate geometry to three O atoms. There are a spread of Mo–O bond distances ranging from 2.21–2.50 Å. In the twenty-second Mo site, Mo is bonded in a 1-coordinate geometry to four O atoms. There are a spread of Mo–O bond distances ranging from 1.78–2.65 Å. In the twenty-third Mo site, Mo is bonded in a 2-coordinate geometry to two O atoms. There is one shorter (1.47 Å) and one longer (1.71 Å) Mo–O bond length. In the twenty-fourth Mo site, Mo is bonded in a 2-coordinate geometry to one Nd and three O atoms. There are a spread of Mo–O bond distances ranging from 1.55–2.72 Å. In the twenty-fifth Mo site, Mo is bonded in a 1-coordinate geometry to four O atoms. There are a spread of Mo–O bond distances ranging from 1.77–2.74 Å. In the twenty-sixth Mo site, Mo is bonded in a 2-coordinate geometry to one Nd and five O atoms. There are a spread of Mo–O bond distances ranging from 1.48–2.61 Å. In the twenty-seventh Mo site, Mo is bonded in a 1-coordinate geometry to four O atoms. There are a spread of Mo–O bond distances ranging from 2.16–2.77 Å. In the twenty-eighth Mo site, Mo is bonded in a 6-coordinate geometry to one Mo and five O atoms. There are a spread of Mo–O bond distances ranging from 2.06–2.71 Å. In the twenty-ninth Mo site, Mo is bonded in a 2-coordinate geometry to four O atoms. There are a spread of Mo–O bond distances ranging from 1.61–2.75 Å. In the thirtieth Mo site, Mo is bonded in a 4-coordinate geometry to one Mo and seven O atoms. There are a spread of Mo–O bond distances ranging from 2.19–2.81 Å. In the thirty-first Mo site, Mo is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Mo–O bond distances ranging from 2.22–2.88 Å. There are fifty-six inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one Nd, one Mo, and two O atoms. There is one shorter (1.71 Å) and one longer (1.83 Å) O–O bond length. In the second O site, O is bonded in a 4-coordinate geometry to two Mo and two O atoms. Both O–O bond lengths are 1.81 Å. In the third O site, O is bonded in a 1-coordinate geometry to two Mo and one O atom. The O–O bond length is 1.66 Å. In the fourth O site, O is bonded in a 4-coordinate geometry to three Mo and one O atom. In the fifth O site, O is bonded in a 1-coordinate geometry to three Mo and two O atoms. There is one shorter (1.75 Å) and one longer (1.77 Å) O–O bond length. In the sixth O site, O is bonded in a distorted single-bond geometry to two Mo atoms. In the seventh O site, O is bonded in a distorted single-bond geometry to two Mo atoms. In the eighth O site, O is bonded in a 6-coordinate geometry to four Mo and two O atoms. There is one shorter (1.81 Å) and one longer (1.82 Å) O–O bond length. In the ninth O site, O is bonded in a distorted single-bond geometry to one Nd, one Mo, and one O atom. In the tenth O site, O is bonded in a 1-coordinate geometry to one Mo and one O atom. In the eleventh O site, O is bonded in a 4-coordinate geometry to one Nd and three Mo atoms. In the twelfth O site, O is bonded in a distorted single-bond geometry to one Mo and one O atom. In the thirteenth O site, O is bonded in a 1-coordinate geometry to two Mo atoms. In the fourteenth O site, O is bonded in a 1-coordinate geometry to one Nd, three Mo, and two O atoms. There is one shorter (1.77 Å) and one longer (1.89 Å) O–O bond length. In the fifteenth O site, O is bonded in a 1-coordinate geometry to one Nd, one Mo, and one O atom. In the sixteenth O site, O is bonded in a 1-coordinate geometry to three Mo atoms. In the seventeenth O site, O is bonded in a 5-coordinate geometry to four Mo and one O atom. In the eighteenth O site, O is bonded in a 4-coordinate geometry to one Nd and three Mo atoms. In the nineteenth O site, O is bonded in a distorted single-bond geometry to one Nd, two Mo, and one O atom. The O–O bond length is 1.90 Å. In the twentieth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Mo and two O atoms. There is one shorter (1.80 Å) and one longer (1.87 Å) O–O bond length. In the twenty-first O site, O is bonded in a distorted bent 150 degrees geometry to three Mo atoms. In the twenty-second O site, O is bonded in a single-bond geometry to two Mo atoms. In the twenty-third O site, O is bonded in a 4-coordinate geometry to two Mo and two O atoms. The O–O bond length is 1.67 Å. In the twenty-fourth O site, O is bonded in a 1-coordinate geometry to two Mo and one O atom. The O–O bond length is 1.70 Å. In the twenty-fifth O site, O is bonded in a distorted single-bond geometry to two Mo atoms. In the twenty-sixth O site, O is bonded in a 3-coordinate geometry to two Mo and one O atom. In the twenty-seventh O site, O is bonded in a 1-coordinate geometry to one Mo and one O atom. In the twenty-eighth O site, O is bonded in a distorted single-bond geometry to one Nd, three Mo, and one O atom. The O–O bond length is 1.88 Å. In the twenty-ninth O site, O is bonded in a single-bond geometry to one Mo and one O atom. In the thirtieth O site, O is bonded in a 2-coordinate geometry to three Mo and two O atoms. There is one shorter (1.76 Å) and one longer (1.95 Å) O–O bond length. In the thirty-first O site, O is bonded in a distorted single-bond geometry to two Mo atoms. In the thirty-second O site, O is bonded in a distorted single-bond geometry to two Mo atoms. In the thirty-third O site, O is bonded in an L-shaped geometry to two Mo atoms. In the thirty-fourth O site, O is bonded in a 5-coordinate geometry to three Mo and two O atoms. There is one shorter (1.89 Å) and one longer (1.90 Å) O–O bond length. In the thirty-fifth O site, O is bonded in a distorted single-bond geometry to one Nd, two Mo, and one O atom. In the thirty-sixth O site, O is bonded in a 1-coordinate geometry to two Mo and one O atom. In the thirty-seventh O site, O is bonded in a 4-coordinate geometry to one Nd and three Mo atoms. In the thirty-eighth O site, O is bonded in a distorted single-bond geometry to two Mo and one O atom. In the thirty-ninth O site, O is bonded in a 1-coordinate geometry to two Mo atoms. In the fortieth O site, O is bonded in a distorted single-bond geometry to one Mo and one O atom. The O–O bond length is 1.85 Å. In the forty-first O site, O is bonded in a 5-coordinate geometry to one Nd, one Mo, and one O atom. In the forty-second O site, O is bonded in a 4-coordinate geometry to four Mo atoms. In the forty-third O site, O is bonded in a 1-coordinate geometry to two Mo and two O atoms. In the forty-fourth O site, O is bonded in a 4-coordinate geometry to three Mo and one O atom. In the forty-fifth O site, O is bonded in a 4-coordinate geometry to one Nd and three Mo atoms. In the forty-sixth O site, O is bonded in a 1-coordinate geometry to one Nd, three Mo, and one O atom. The O–O bond length is 1.75 Å. In the forty-seventh O site, O is bonded in a distorted bent 150 degrees geometry to three Mo atoms. In the forty-eighth O site, O is bonded in a single-bond geometry to three Mo atoms. In the forty-ninth O site, O is bonded in a 5-coordinate geometry to one Nd, two Mo, and two O atoms. In the fiftieth O site, O is bonded in a distorted bent 150 degrees geometry to two Mo atoms. In the fifty-first O site, O is bonded in a 1-coordinate geometry to four Mo and one O atom. In the fifty-second O site, O is bonded in a distorted single-bond geometry to one Nd, one Mo, and one O atom. In the fifty-third O site, O is bonded in a single-bond geometry to two Mo and one O atom. In the fifty-fourth O site, O is bonded in a T-shaped geometry to three Mo atoms. In the fifty-fifth O site, O is bonded in a distorted single-bond geometry to one Mo and one O atom. The O–O bond length is 1.87 Å. In the fifty-sixth O site, O is bonded in a 1-coo