Materials Data on K9Bi(PS4)4 by Materials Project
K9Bi(PS4)4 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first 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 3.22–3.78 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 3.25–3.68 Å. In the third K1+ site, K1+ is bonded in a 4-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.27–3.87 Å. In the fourth K1+ site, K1+ is bonded to eight S2- atoms to form distorted KS8 hexagonal bipyramids that share corners with eight KS8 hexagonal bipyramids, an edgeedge with one BiS6 octahedra, and edges with four PS4 tetrahedra. There are a spread of K–S bond distances ranging from 3.24–3.76 Å. In the fifth K1+ site, K1+ is bonded to eight S2- atoms to form distorted KS8 hexagonal bipyramids that share corners with eight equivalent KS8 hexagonal bipyramids, edges with two equivalent BiS6 octahedra, and edges with four PS4 tetrahedra. There are a spread of K–S bond distances ranging from 3.25–3.46 Å. Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with two equivalent PS4 tetrahedra, edges with four KS8 hexagonal bipyramids, and edges with two equivalent PS4 tetrahedra. There are four shorter (2.86 Å) and two longer (2.91 Å) Bi–S bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share edges with three KS8 hexagonal bipyramids and an edgeedge with one BiS6 octahedra. There are a spread of P–S bond distances ranging from 2.03–2.09 Å. In the second P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one BiS6 octahedra and edges with three KS8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 71°. There are a spread of P–S bond distances ranging from 2.04–2.11 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four K1+, one Bi3+, and one P5+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to six K1+ and one P5+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one P5+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to four K1+, one Bi3+, and one P5+ atom. In the fifth S2- site, S2- is bonded to five K1+ and one P5+ atom to form distorted edge-sharing SK5P octahedra. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one P5+ atom. In the seventh S2- site, S2- is bonded in a 1-coordinate geometry to three K1+, one Bi3+, and one P5+ atom. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to four K1+ 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:
- 1267951
- Report Number(s):
- mp-554554
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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