Materials Data on Rb5Mo18S19 by Materials Project

Rb5Mo18S19 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are five inequivalent Rb sites. In the first Rb site, Rb is bonded in a 7-coordinate geometry to seven S atoms. There are a spread of Rb–S bond distances ranging from 3.41–3.55 Å. In the second Rb site, Rb is bonded in a 9-coordinate geometry to nine S atoms. There are a spread of Rb–S bond distances ranging from 3.40–3.81 Å. In the third Rb site, Rb is bonded in a 9-coordinate geometry to nine S atoms. There are a spread of Rb–S bond distances ranging from 3.46–3.68 Å. In the fourth Rb site, Rb is bonded in a 9-coordinate geometry to nine S atoms. There are a spread of Rb–S bond distances ranging from 3.49–3.61 Å. In the fifth Rb site, Rb is bonded in a 9-coordinate geometry to nine S atoms. There are a spread of Rb–S bond distances ranging from 3.48–3.68 Å. There are six inequivalent Mo sites. In the first Mo site, Mo is bonded in a distorted see-saw-like geometry to four S atoms. There are a spread of Mo–S bond distances ranging from 2.49–2.60 Å. In the second Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.63 Å. In the third Mo site, Mo is bonded in a distorted see-saw-like geometry to four S atoms. There are a spread of Mo–S bond distances ranging from 2.46–2.61 Å. In the fourth Mo site, Mo is bonded in a distorted see-saw-like geometry to four S atoms. There are a spread of Mo–S bond distances ranging from 2.49–2.61 Å. In the fifth Mo site, Mo is bonded in a distorted see-saw-like geometry to four S atoms. There are a spread of Mo–S bond distances ranging from 2.49–2.61 Å. In the sixth Mo site, Mo is bonded in a distorted see-saw-like geometry to four S atoms. There are a spread of Mo–S bond distances ranging from 2.50–2.61 Å. There are seven inequivalent S sites. In the first S site, S is bonded in a 7-coordinate geometry to three Rb and four Mo atoms. In the second S site, S is bonded in a distorted pentagonal planar geometry to one Rb and four Mo atoms. In the third S site, S is bonded in a 6-coordinate geometry to two Rb and four Mo atoms. In the fourth S site, S is bonded in a 7-coordinate geometry to three Rb and four Mo atoms. In the fifth S site, S is bonded in a 4-coordinate geometry to one Rb and three equivalent Mo atoms. In the sixth S site, S is bonded in a 6-coordinate geometry to two Rb and four Mo atoms. In the seventh S site, S is bonded in a 7-coordinate geometry to three Rb and four Mo atoms.