DOI: 10.17188/1747297
title: Materials Data on Na17(Mo15S19)4 by Materials Project

description: Na17(Mo15S19)4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are ten inequivalent Na sites. In the first Na site, Na is bonded in a 4-coordinate geometry to five S atoms. There are a spread of Na–S bond distances ranging from 2.74–3.42 Å. In the second Na site, Na is bonded in a 4-coordinate geometry to seven S atoms. There are a spread of Na–S bond distances ranging from 2.73–3.42 Å. In the third Na site, Na is bonded in a 4-coordinate geometry to seven S atoms. There are a spread of Na–S bond distances ranging from 2.73–3.41 Å. In the fourth Na site, Na is bonded in a 4-coordinate geometry to seven S atoms. There are a spread of Na–S bond distances ranging from 2.73–3.41 Å. In the fifth Na site, Na is bonded in a 7-coordinate geometry to one Mo and six S atoms. The Na–Mo bond length is 2.97 Å. There are a spread of Na–S bond distances ranging from 2.61–3.10 Å. In the sixth Na site, Na is bonded in a 7-coordinate geometry to one Mo and six S atoms. The Na–Mo bond length is 2.98 Å. There are a spread of Na–S bond distances ranging from 2.63–3.08 Å. In the seventh Na site, Na is bonded in a 7-coordinate geometry to one Mo and six S atoms. The Na–Mo bond length is 2.95 Å. There are a spread of Na–S bond distances ranging from 2.63–3.07 Å. In the eighth Na site, Na is bonded in a 7-coordinate geometry to one Mo and six S atoms. The Na–Mo bond length is 2.93 Å. There are a spread of Na–S bond distances ranging from 2.61–3.10 Å. In the ninth Na site, Na is bonded in a 7-coordinate geometry to one Mo and six S atoms. The Na–Mo bond length is 2.94 Å. There are a spread of Na–S bond distances ranging from 2.61–3.09 Å. In the tenth Na site, Na is bonded in a 7-coordinate geometry to one Mo and six S atoms. The Na–Mo bond length is 2.94 Å. There are a spread of Na–S bond distances ranging from 2.62–3.10 Å. There are thirty-three inequivalent Mo sites. In the first Mo site, Mo is bonded to five S atoms to form a mixture of distorted edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.61 Å. In the second Mo site, Mo is bonded to five S atoms to form a mixture of distorted edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.61 Å. In the third Mo site, Mo is bonded to five S atoms to form a mixture of distorted edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.61 Å. In the fourth Mo site, Mo is bonded to five S atoms to form a mixture of distorted edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.61 Å. In the fifth Mo site, Mo is bonded to five S atoms to form a mixture of distorted edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.61 Å. In the sixth Mo site, Mo is bonded to five S atoms to form a mixture of distorted edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.61 Å. In the seventh Mo site, Mo is bonded to five S atoms to form a mixture of distorted edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.61 Å. In the eighth Mo site, Mo is bonded to one Mo and five S atoms to form distorted MoMoS5 square pyramids that share corners with four MoS5 square pyramids, a cornercorner with one SNaMo4 trigonal bipyramid, edges with three MoS5 square pyramids, and a faceface with one MoMoS5 square pyramid. The Mo–Mo bond length is 2.74 Å. There are a spread of Mo–S bond distances ranging from 2.41–2.61 Å. In the ninth Mo site, Mo is bonded to one Mo and five S atoms to form distorted MoMoS5 square pyramids that share corners with four MoS5 square pyramids, a cornercorner with one SNaMo4 trigonal bipyramid, edges with three MoS5 square pyramids, and a faceface with one MoMoS5 square pyramid. The Mo–Mo bond length is 2.73 Å. There are a spread of Mo–S bond distances ranging from 2.41–2.62 Å. In the tenth Mo site, Mo is bonded to one Mo and five S atoms to form distorted MoMoS5 square pyramids that share corners with four MoS5 square pyramids, a cornercorner with one SNaMo4 trigonal bipyramid, edges with three MoS5 square pyramids, and a faceface with one MoMoS5 square pyramid. The Mo–Mo bond length is 2.75 Å. There are a spread of Mo–S bond distances ranging from 2.42–2.62 Å. In the eleventh Mo site, Mo is bonded to one Mo and five S atoms to form distorted MoMoS5 square pyramids that share corners with four MoS5 square pyramids, a cornercorner with one SNaMo4 trigonal bipyramid, edges with three MoS5 square pyramids, and a faceface with one MoMoS5 square pyramid. The Mo–Mo bond length is 2.75 Å. There are a spread of Mo–S bond distances ranging from 2.42–2.61 Å. In the twelfth Mo site, Mo is bonded to five S atoms to form a mixture of distorted edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.61 Å. In the thirteenth Mo site, Mo is bonded to five S atoms to form a mixture of distorted edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.61 Å. In the fourteenth Mo site, Mo is bonded to five S atoms to form a mixture of distorted edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.61 Å. In the fifteenth Mo site, Mo is bonded to five S atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.43–2.61 Å. In the sixteenth Mo site, Mo is bonded to five S atoms to form a mixture of distorted edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.44–2.62 Å. In the seventeenth Mo site, Mo is bonded to five S atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.45–2.62 Å. In the eighteenth Mo site, Mo is bonded to five S atoms to form a mixture of distorted edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.43–2.62 Å. In the nineteenth Mo site, Mo is bonded to five S atoms to form a mixture of distorted edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.44–2.62 Å. In the twentieth Mo site, Mo is bonded to five S atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.44–2.62 Å. In the twenty-first Mo site, Mo is bonded to five S atoms to form a mixture of distorted edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.44–2.62 Å. In the twenty-second Mo site, Mo is bonded to five S atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.44–2.62 Å. In the twenty-third Mo site, Mo is bonded to five S atoms to form a mixture of distorted edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.44–2.62 Å. In the twenty-fourth Mo site, Mo is bonded to five S atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.44–2.62 Å. In the twenty-fifth Mo site, Mo is bonded in a 5-coordinate geometry to one Na and four S atoms. There are a spread of Mo–S bond distances ranging from 2.44–2.51 Å. In the twenty-sixth Mo site, Mo is bonded in a 5-coordinate geometry to one Na and four S atoms. There are a spread of Mo–S bond distances ranging from 2.44–2.51 Å. In the twenty-seventh Mo site, Mo is bonded in a 5-coordinate geometry to one Na and four S atoms. There are a spread of Mo–S bond distances ranging from 2.43–2.51 Å. In the twenty-eighth Mo site, Mo is bonded in a distorted see-saw-like geometry to one Mo and four S atoms. The Mo–Mo bond length is 2.70 Å. There are one shorter (2.44 Å) and three longer (2.46 Å) Mo–S bond lengths. In the twenty-ninth Mo site, Mo is bonded in a distorted see-saw-like geometry to one Mo and four S atoms. The Mo–Mo bond length is 2.73 Å. There are a spread of Mo–S bond distances ranging from 2.44–2.46 Å. In the thirtieth Mo site, Mo is bonded in a distorted see-saw-like geometry to one Mo and four S atoms. The Mo–Mo bond length is 2.71 Å. There are a spread of Mo–S bond distances ranging from 2.44–2.47 Å. In the thirty-first Mo site, Mo is bonded in a 4-coordinate geometry to one Na, six Mo, and four S atoms. The Mo–Mo bond length is 2.67 Å. There are two shorter (2.46 Å) and two longer (2.50 Å) Mo–S bond lengths. In the thirty-second Mo site, Mo is bonded in a 4-coordinate geometry to one Na, six Mo, and four S atoms. There are a spread of Mo–S bond distances ranging from 2.46–2.51 Å. In the thirty-third Mo site, Mo is bonded in a 5-coordinate geometry to one Na, one Mo, and four S atoms. There are a spread of Mo–S bond distances ranging from 2.43–2.50 Å. There are forty-one inequivalent S sites. In the first S site, S is bonded to two Na and four Mo atoms to form distorted SNa2Mo4 octahedra that share an edgeedge with one SNa2Mo4 octahedra and a faceface with one SNaMo4 trigonal bipyramid. In the second S site, S is bonded in a 6-coordinate geometry to two Na and four Mo atoms. In the third S site, S is bonded in a 6-coordinate geometry to two Na and four Mo atoms. In the fourth S site, S is bonded in a 5-coordinate geometry to one Na and four Mo atoms. In the fifth S site, S is bonded in a 5-coordinate geometry to one Na and four Mo atoms. In the sixth S site, S is bonded in a 6-coordinate geometry to two Na and four Mo atoms. In the seventh S site, S is bonded to one Na and four Mo atoms to form distorted SNaMo4 trigonal bipyramids that share corners with four MoMoS5 square pyramids. In the eighth S site, S is bonded to one Na and four Mo atoms to form distorted SNaMo4 trigonal bipyramids that share corners with four MoMoS5 square pyramids and faces with two equivalent SNa2Mo4 octahedra. In the ninth S site, S is bonded in a 4-coordinate geometry to one Na and three Mo atoms. In the tenth S site, S is bonded in a 5-coordinate geometry to two Na and three Mo atoms. In the eleventh S site, S is bonded in a 6-coordinate geometry to three Na and three Mo atoms. In the twelfth S site, S is bonded in a 6-coordinate geometry to three Na and three Mo atoms. In the thirteenth S site, S is bonded in a 1-coordinate geometry to one Na and three Mo atoms. In the fourteenth S site, S is bonded in a 1-coordinate geometry to one Na and three Mo atoms. In the fifteenth S site, S is bonded in a 1-coordinate geometry to one Na and three Mo atoms. In the sixteenth S site, S is bonded in a 1-coordinate geometry to one Na and three Mo atoms. In the seventeenth S site, S is bonded in a 6-coordinate geometry to two Na and four Mo atoms. In the eighteenth S site, S is bonded in a 4-coordinate geometry to one Na and four Mo atoms. In the nineteenth S site, S is bonded in a 4-coordinate geometry to one Na and four Mo atoms. In the twentieth S site, S is bonded in a 4-coordinate geometry to one Na and four Mo atoms. In the twenty-first S site, S is bonded in a 4-coordinate geometry to one Na and four Mo atoms. In the twenty-second S site, S is bonded in a 4-coordinate geometry to one Na and four Mo atoms. In the twenty-third S site, S is bonded in a 4-coordinate geometry to one Na and four Mo atoms. In the twenty-fourth S site, S is bonded in a 4-coordinate geometry to four Mo atoms. In the twenty-fifth S site, S is bonded in a 4-coordinate geometry to one Na and four Mo atoms. In the twenty-sixth S site, S is bonded in a 4-coordinate geometry to one Na and four Mo atoms. In the twenty-seventh S site, S is bonded in a 4-coordinate geometry to one Na and four Mo atoms. In the twenty-eighth S s