Materials Data on Y8Cu3(GeS7)3 by Materials Project
Y8Cu3(GeS7)3 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are eight inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.77–3.08 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.78–3.33 Å. In the third Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.74–3.24 Å. In the fourth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.74–3.29 Å. In the fifth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.76–3.38 Å. In the sixth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.72–3.25 Å. In the seventh Y3+ site, Y3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.78–3.35 Å. In the eighth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.75–3.37 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a trigonal planar geometry to three S2- atoms. There are one shorter (2.21 Å) and two longer (2.23 Å) Cu–S bond lengths. In the second Cu2+ site, Cu2+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.18–2.26 Å. In the third Cu2+ site, Cu2+ is bonded in a trigonal planar geometry to three S2- atoms. There are two shorter (2.22 Å) and one longer (2.23 Å) Cu–S bond lengths. There are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ge–S bond distances ranging from 2.22–2.27 Å. In the second Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ge–S bond distances ranging from 2.17–2.26 Å. In the third Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ge–S bond distances ranging from 2.21–2.24 Å. There are twenty-one inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Ge4+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Ge4+ atom. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Ge4+ atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two Y3+ and one Ge4+ atom. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Ge4+ atom. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to two Y3+ and one Ge4+ atom. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to three Y3+ and one Cu2+ atom. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to three Y3+ and one Cu2+ atom. In the ninth S2- site, S2- is bonded in a 1-coordinate geometry to four Y3+ and one Cu2+ atom. In the tenth S2- site, S2- is bonded in a distorted tetrahedral geometry to three Y3+ and one Ge4+ atom. In the eleventh S2- site, S2- is bonded in a distorted tetrahedral geometry to three Y3+ and one Ge4+ atom. In the twelfth S2- site, S2- is bonded in a trigonal non-coplanar geometry to two Y3+ and one Ge4+ atom. In the thirteenth S2- site, S2- is bonded in a 1-coordinate geometry to four Y3+ and one Cu2+ atom. In the fourteenth S2- site, S2- is bonded in a 4-coordinate geometry to three Y3+ and one Cu2+ atom. In the fifteenth S2- site, S2- is bonded in a 1-coordinate geometry to four Y3+ and one Cu2+ atom. In the sixteenth S2- site, S2- is bonded in a 3-coordinate geometry to two Y3+ and one Ge4+ atom. In the seventeenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Ge4+ atom. In the eighteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Ge4+ atom. In the nineteenth S2- site, S2- is bonded in a 1-coordinate geometry to four Y3+ and one Cu2+ atom. In the twentieth S2- site, S2- is bonded in a 4-coordinate geometry to three Y3+ and one Cu2+ atom. In the twenty-first S2- site, S2- is bonded in a 1-coordinate geometry to four Y3+ and one Cu2+ atom.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1339696
- Report Number(s):
- mvc-12253
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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