DOI: 10.17188/1284135
title: Materials Data on Nd2(Mo3Se4)5 by Materials Project

description: Nd2(Mo3Se4)5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are a spread of Nd–Se bond distances ranging from 2.90–3.16 Å. In the second Nd3+ site, Nd3+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are a spread of Nd–Se bond distances ranging from 2.90–3.16 Å. In the third Nd3+ site, Nd3+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are a spread of Nd–Se bond distances ranging from 2.90–3.15 Å. In the fourth Nd3+ site, Nd3+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are a spread of Nd–Se bond distances ranging from 2.90–3.15 Å. There are twenty-eight inequivalent Mo+2.27+ sites. In the first Mo+2.27+ site, Mo+2.27+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.53–2.74 Å. In the second Mo+2.27+ site, Mo+2.27+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.76 Å. In the third Mo+2.27+ site, Mo+2.27+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.52–2.74 Å. In the fourth Mo+2.27+ site, Mo+2.27+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.53–2.76 Å. In the fifth Mo+2.27+ site, Mo+2.27+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.53–2.77 Å. In the sixth Mo+2.27+ site, Mo+2.27+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.53–2.77 Å. In the seventh Mo+2.27+ site, Mo+2.27+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.53–2.77 Å. In the eighth Mo+2.27+ site, Mo+2.27+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.53–2.77 Å. In the ninth Mo+2.27+ site, Mo+2.27+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.53–2.77 Å. In the tenth Mo+2.27+ site, Mo+2.27+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.77 Å. In the eleventh Mo+2.27+ site, Mo+2.27+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.77 Å. In the twelfth Mo+2.27+ site, Mo+2.27+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.76 Å. In the thirteenth Mo+2.27+ site, Mo+2.27+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.75 Å. In the fourteenth Mo+2.27+ site, Mo+2.27+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.78 Å. In the fifteenth Mo+2.27+ site, Mo+2.27+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.53–2.77 Å. In the sixteenth Mo+2.27+ site, Mo+2.27+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.53–2.78 Å. In the seventeenth Mo+2.27+ site, Mo+2.27+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.75 Å. In the eighteenth Mo+2.27+ site, Mo+2.27+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.53–2.77 Å. In the nineteenth Mo+2.27+ site, Mo+2.27+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.52–2.77 Å. In the twentieth Mo+2.27+ site, Mo+2.27+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.53–2.77 Å. In the twenty-first Mo+2.27+ site, Mo+2.27+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.53–2.77 Å. In the twenty-second Mo+2.27+ site, Mo+2.27+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.53–2.77 Å. In the twenty-third Mo+2.27+ site, Mo+2.27+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.53–2.77 Å. In the twenty-fourth Mo+2.27+ site, Mo+2.27+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.77 Å. In the twenty-fifth Mo+2.27+ site, Mo+2.27+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.53–2.77 Å. In the twenty-sixth Mo+2.27+ site, Mo+2.27+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.75 Å. In the twenty-seventh Mo+2.27+ site, Mo+2.27+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.53–2.76 Å. In the twenty-eighth Mo+2.27+ site, Mo+2.27+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.77 Å. There are thirty-four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to one Nd3+ and four Mo+2.27+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.27+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to one Nd3+ and four Mo+2.27+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to one Nd3+ and four Mo+2.27+ atoms. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to one Nd3+ and four Mo+2.27+ atoms. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to one Nd3+ and four Mo+2.27+ atoms. In the seventh Se2- site, Se2- is bonded in a 1-coordinate geometry to one Nd3+ and three Mo+2.27+ atoms. In the eighth Se2- site, Se2- is bonded in a 5-coordinate geometry to one Nd3+ and four Mo+2.27+ atoms. In the ninth Se2- site, Se2- is bonded in a 6-coordinate geometry to three Mo+2.27+ atoms. In the tenth Se2- site, Se2- is bonded in a 5-coordinate geometry to one Nd3+ and four Mo+2.27+ atoms. In the eleventh Se2- site, Se2- is bonded in a 5-coordinate geometry to one Nd3+ and four Mo+2.27+ atoms. In the twelfth Se2- site, Se2- is bonded in a 1-coordinate geometry to one Nd3+ and three Mo+2.27+ atoms. In the thirteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.27+ atoms. In the fourteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.27+ atoms. In the fifteenth Se2- site, Se2- is bonded in a 1-coordinate geometry to one Nd3+ and three Mo+2.27+ atoms. In the sixteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to one Nd3+ and four Mo+2.27+ atoms. In the seventeenth Se2- site, Se2- is bonded in a 1-coordinate geometry to one Nd3+ and three Mo+2.27+ atoms. In the eighteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to one Nd3+ and four Mo+2.27+ atoms. In the nineteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to one Nd3+ and four Mo+2.27+ atoms. In the twentieth Se2- site, Se2- is bonded in a 1-coordinate geometry to one Nd3+ and three Mo+2.27+ atoms. In the twenty-first Se2- site, Se2- is bonded in a 1-coordinate geometry to one Nd3+ and three Mo+2.27+ atoms. In the twenty-second Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.27+ atoms. In the twenty-third Se2- site, Se2- is bonded in a 1-coordinate geometry to one Nd3+ and three Mo+2.27+ atoms. In the twenty-fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to one Nd3+ and four Mo+2.27+ atoms. In the twenty-fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to one Nd3+ and four Mo+2.27+ atoms. In the twenty-sixth Se2- site, Se2- is bonded in a 6-coordinate geometry to three Mo+2.27+ atoms. In the twenty-seventh Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.27+ atoms. In the twenty-eighth Se2- site, Se2- is bonded in a 5-coordinate geometry to one Nd3+ and four Mo+2.27+ atoms. In the twenty-ninth Se2- site, Se2- is bonded in a 5-coordinate geometry to one Nd3+ and four Mo+2.27+ atoms. In the thirtieth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.27+ atoms. In the thirty-first Se2- site, Se2- is bonded in a 5-coordinate geometry to one Nd3+ and four Mo+2.27+ atoms. In the thirty-second Se2- site, Se2- is bonded in a 5-coordinate geometry to one Nd3+ and four Mo+2.27+ atoms. In the thirty-third Se2- site, Se2- is bonded in a 5-coordinate geometry to one Nd3+ and four Mo+2.27+ atoms. In the thirty-fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to one Nd3+ and four Mo+2.27+ atoms.