Materials Data on Th4P6PbO24 by Materials Project
Th4PbP6O24 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Th–O bond distances ranging from 2.33–2.66 Å. In the second Th4+ site, Th4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Th–O bond distances ranging from 2.31–2.59 Å. In the third Th4+ site, Th4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Th–O bond distances ranging from 2.34–2.74 Å. In the fourth Th4+ site, Th4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Th–O bond distances ranging from 2.37–2.69 Å. Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.49–3.08 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the fourth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the fifth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the sixth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+, one Pb2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+, one Pb2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Th4+, one Pb2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Th4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Th4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Th4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Th4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Th4+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Th4+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Th4+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Th4+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two Th4+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted water-like geometry to one Th4+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+, one Pb2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted water-like geometry to one Th4+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+, one Pb2+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Th4+, one Pb2+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to two Th4+, one Pb2+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to two Th4+, one Pb2+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to two Th4+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Th4+ and one P5+ 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:
- 1652786
- Report Number(s):
- mp-1217448
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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