Materials Data on K10Th3(P5S18)2 by Materials Project
K10Th3(P5S18)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.18–3.59 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.22–3.80 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.28–3.92 Å. In the fourth K1+ site, K1+ is bonded to seven S2- atoms to form distorted KS7 pentagonal bipyramids that share corners with five PS4 tetrahedra, edges with two equivalent KS7 pentagonal bipyramids, and an edgeedge with one PS4 tetrahedra. There are a spread of K–S bond distances ranging from 3.16–3.55 Å. In the fifth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.21–3.89 Å. There are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Th–S bond distances ranging from 2.85–3.00 Å. In the second Th4+ site, Th4+ is bonded to eight S2- atoms to form distorted ThS8 hexagonal bipyramids that share edges with four PS4 tetrahedra. There are a spread of Th–S bond distances ranging from 2.88–2.94 Å. There are five inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share an edgeedge with one ThS8 hexagonal bipyramid. There are three shorter (2.05 Å) and one longer (2.06 Å) P–S bond lengths. In the second P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one KS7 pentagonal bipyramid, a cornercorner with one PS4 tetrahedra, and an edgeedge with one KS7 pentagonal bipyramid. There are a spread of P–S bond distances ranging from 1.99–2.16 Å. In the third P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with two equivalent KS7 pentagonal bipyramids and a cornercorner with one PS4 tetrahedra. There are a spread of P–S bond distances ranging from 1.99–2.17 Å. In the fourth P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one KS7 pentagonal bipyramid, a cornercorner with one PS4 tetrahedra, and an edgeedge with one ThS8 hexagonal bipyramid. There are a spread of P–S bond distances ranging from 1.99–2.16 Å. In the fifth P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one KS7 pentagonal bipyramid and a cornercorner with one PS4 tetrahedra. There are a spread of P–S bond distances ranging from 1.99–2.16 Å. There are eighteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two K1+, one Th4+, and one P5+ atom. In the second S2- site, S2- is bonded in a distorted water-like geometry to two K1+ and two P5+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two K1+, one Th4+, and one P5+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to three K1+, one Th4+, and one P5+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to two K1+, one Th4+, and one P5+ atom. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three K1+ and one P5+ atom. In the seventh S2- site, S2- is bonded in a distorted L-shaped geometry to one K1+, one Th4+, and one P5+ atom. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to two K1+, one Th4+, and one P5+ atom. In the ninth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three K1+ and one P5+ atom. In the tenth S2- site, S2- is bonded in a 1-coordinate geometry to two K1+, one Th4+, and one P5+ atom. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to two K1+, one Th4+, and one P5+ atom. In the twelfth S2- site, S2- is bonded in a distorted T-shaped geometry to one K1+, one Th4+, and one P5+ atom. In the thirteenth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Th4+, and one P5+ atom. In the fourteenth S2- site, S2- is bonded in a 1-coordinate geometry to three K1+ and one P5+ atom. In the fifteenth S2- site, S2- is bonded in a 4-coordinate geometry to three K1+ and one P5+ atom. In the sixteenth S2- site, S2- is bonded in a 2-coordinate geometry to one K1+ and two P5+ atoms. In the seventeenth S2- site, S2- is bonded in a 2-coordinate geometry to one K1+, one Th4+, and one P5+ atom. In the eighteenth S2- site, S2- is bonded in a 1-coordinate geometry to two K1+, one 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:
- 1283563
- Report Number(s):
- mp-680237
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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