DOE OSTI2020
Sn5(Mo3S4)12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eighteen 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 2.41–2.56 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 2.40–2.56 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 2.40–2.52 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 2.40–2.56 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 2.40–2.56 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 2.41–2.56 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 2.41–2.56 Å. In the eighth 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 2.40–2.55 Å. In the ninth 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 2.39–2.56 Å. In the tenth 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 2.40–2.52 Å. In the eleventh 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 2.40–2.57 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 2.40–2.56 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 2.40–2.55 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 2.40–2.56 Å. In the fifteenth 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 2.40–2.56 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 2.40–2.52 Å. In the seventeenth 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 2.40–2.56 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 2.40–2.55 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted body-centered cubic geometry to eight S atoms. There are a spread of Sn–S bond distances ranging from 2.76–3.12 Å. In the second Sn site, Sn is bonded in a distorted body-centered cubic geometry to eight S atoms. There are a spread of Sn–S bond distances ranging from 2.76–3.12 Å. In the third Sn site, Sn is bonded in a distorted body-centered cubic geometry to eight S atoms. There are a spread of Sn–S bond distances ranging from 2.76–3.12 Å. There are twenty-four inequivalent S sites. In the first S site, S is bonded in a 5-coordinate geometry to four Mo and one Sn atom. In the second S site, S is bonded in a 5-coordinate geometry to four Mo and one Sn atom. In the third S site, S is bonded in a 5-coordinate geometry to four Mo and one Sn atom. In the fourth S site, S is bonded in a 5-coordinate geometry to four Mo and one Sn atom. In the fifth S site, S is bonded in a 5-coordinate geometry to four Mo and one Sn atom. In the sixth S site, S is bonded in a 5-coordinate geometry to four Mo and one Sn atom. In the seventh S site, S is bonded in a 4-coordinate geometry to three Mo and one Sn atom. In the eighth S site, S is bonded in a 4-coordinate geometry to three Mo and one Sn atom. In the ninth S site, S is bonded in a 3-coordinate geometry to three Mo atoms. In the tenth S site, S is bonded in a 4-coordinate geometry to four Mo atoms. In the eleventh S site, S is bonded in a 5-coordinate geometry to four Mo and one Sn atom. In the twelfth S site, S is bonded in a 5-coordinate geometry to four Mo and one Sn atom. In the thirteenth S site, S is bonded in a 5-coordinate geometry to four Mo and one Sn atom. In the fourteenth S site, S is bonded in a 5-coordinate geometry to four Mo and one Sn atom. In the fifteenth S site, S is bonded in a 5-coordinate geometry to four Mo and one Sn atom. In the sixteenth S site, S is bonded in a 4-coordinate geometry to three Mo and one Sn atom. In the seventeenth S site, S is bonded in a 4-coordinate geometry to three Mo and one Sn atom. In the eighteenth S site, S is bonded in a 4-coordinate geometry to three Mo and one Sn atom. In the nineteenth S site, S is bonded in a 5-coordinate geometry to four Mo and one Sn atom. In the twentieth S site, S is bonded in a 5-coordinate geometry to four Mo and one Sn atom. In the twenty-first S site, S is bonded in a 4-coordinate geometry to four Mo atoms. In the twenty-second S site, S is bonded in a 4-coordinate geometry to four Mo atoms. In the twenty-third S site, S is bonded in a 5-coordinate geometry to four Mo and one Sn atom. In the twenty-fourth S site, S is bonded in a 5-coordinate geometry to four Mo and one Sn atom.