Materials Data on Ho14(PbS8)3 by Materials Project
Ho14(PbS8)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ho–S bond distances ranging from 2.73–3.13 Å. In the second Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ho–S bond distances ranging from 2.74–3.18 Å. In the third Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ho–S bond distances ranging from 2.73–3.10 Å. In the fourth Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ho–S bond distances ranging from 2.73–3.09 Å. In the fifth Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ho–S bond distances ranging from 2.73–3.12 Å. In the sixth Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ho–S bond distances ranging from 2.72–3.24 Å. In the seventh Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ho–S bond distances ranging from 2.73–3.16 Å. In the eighth Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ho–S bond distances ranging from 2.74–3.16 Å. In the ninth Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ho–S bond distances ranging from 2.72–3.03 Å. In the tenth Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ho–S bond distances ranging from 2.72–3.04 Å. In the eleventh Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ho–S bond distances ranging from 2.72–3.06 Å. In the twelfth Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ho–S bond distances ranging from 2.72–3.18 Å. In the thirteenth Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ho–S bond distances ranging from 2.73–3.03 Å. In the fourteenth Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ho–S bond distances ranging from 2.73–3.14 Å. There are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.88–3.14 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.86–3.12 Å. In the third Pb2+ site, Pb2+ is bonded in a distorted hexagonal bipyramidal geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.93–3.09 Å. There are twenty-four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Ho3+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five Ho3+ and one Pb2+ atom. In the third S2- site, S2- is bonded to five Ho3+ atoms to form a mixture of distorted edge and corner-sharing SHo5 square pyramids. In the fourth S2- site, S2- is bonded to five Ho3+ atoms to form a mixture of distorted edge, face, and corner-sharing SHo5 square pyramids. In the fifth S2- site, S2- is bonded to five Ho3+ atoms to form a mixture of distorted edge and corner-sharing SHo5 square pyramids. In the sixth S2- site, S2- is bonded to five Ho3+ atoms to form a mixture of distorted edge, face, and corner-sharing SHo5 square pyramids. In the seventh S2- site, S2- is bonded in a 6-coordinate geometry to four Ho3+ and two Pb2+ atoms. In the eighth S2- site, S2- is bonded in a 6-coordinate geometry to four Ho3+ and two Pb2+ atoms. In the ninth S2- site, S2- is bonded to five Ho3+ atoms to form a mixture of distorted edge and corner-sharing SHo5 square pyramids. In the tenth S2- site, S2- is bonded in a 6-coordinate geometry to five Ho3+ and one Pb2+ atom. In the eleventh S2- site, S2- is bonded in a 5-coordinate geometry to five Ho3+ atoms. In the twelfth S2- site, S2- is bonded in a 4-coordinate geometry to five Ho3+ and one Pb2+ atom. In the thirteenth S2- site, S2- is bonded in a 6-coordinate geometry to four Ho3+ and two Pb2+ atoms. In the fourteenth S2- site, S2- is bonded in a 5-coordinate geometry to five Ho3+ atoms. In the fifteenth S2- site, S2- is bonded in a 6-coordinate geometry to five Ho3+ and one Pb2+ atom. In the sixteenth S2- site, S2- is bonded in a 6-coordinate geometry to five Ho3+ and one Pb2+ atom. In the seventeenth S2- site, S2- is bonded in a 6-coordinate geometry to four Ho3+ and two Pb2+ atoms. In the eighteenth S2- site, S2- is bonded in a 6-coordinate geometry to four Ho3+ and two Pb2+ atoms. In the nineteenth S2- site, S2- is bonded in a 6-coordinate geometry to five Ho3+ and one Pb2+ atom. In the twentieth S2- site, S2- is bonded in a 6-coordinate geometry to four Ho3+ and two Pb2+ atoms. In the twenty-first S2- site, S2- is bonded in a 6-coordinate geometry to five Ho3+ and one Pb2+ atom. In the twenty-second S2- site, S2- is bonded in a 6-coordinate geometry to four Ho3+ and two Pb2+ atoms. In the twenty-third S2- site, S2- is bonded in a 6-coordinate geometry to five Ho3+ and one Pb2+ atom. In the twenty-fourth S2- site, S2- is bonded in a 6-coordinate geometry to four Ho3+ and two Pb2+ atoms.
- 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:
- 1282697
- Report Number(s):
- mp-675425
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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