Materials Data on K4P21I by Materials Project
K4P21I crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to five P+0.14- and one I1- atom. There are a spread of K–P bond distances ranging from 3.26–3.50 Å. The K–I bond length is 3.78 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to six P+0.14- and two equivalent I1- atoms. There are a spread of K–P bond distances ranging from 3.50–3.77 Å. Both K–I bond lengths are 3.87 Å. There are eight inequivalent P+0.14- sites. In the first P+0.14- site, P+0.14- is bonded in a distorted trigonal non-coplanar geometry to three P+0.14- atoms. There are one shorter (2.15 Å) and two longer (2.24 Å) P–P bond lengths. In the second P+0.14- site, P+0.14- is bonded to one K1+ and three P+0.14- atoms to form PKP3 tetrahedra that share a cornercorner with one IK6 pentagonal pyramid, corners with two equivalent PKP3 tetrahedra, and corners with two equivalent PKP3 trigonal pyramids. There are one shorter (2.16 Å) and two longer (2.23 Å) P–P bond lengths. In the third P+0.14- site, P+0.14- is bonded to one K1+ and three P+0.14- atoms to form PKP3 tetrahedra that share a cornercorner with one IK6 pentagonal pyramid, corners with four PKP3 tetrahedra, and corners with two equivalent PKP3 trigonal pyramids. There are one shorter (2.15 Å) and two longer (2.26 Å) P–P bond lengths. In the fourth P+0.14- site, P+0.14- is bonded to one K1+ and three P+0.14- atoms to form PKP3 tetrahedra that share corners with two equivalent IK6 pentagonal pyramids, corners with three PKP3 tetrahedra, corners with three PK2P2 trigonal pyramids, and an edgeedge with one PKP3 trigonal pyramid. There are one shorter (2.20 Å) and one longer (2.27 Å) P–P bond lengths. In the fifth P+0.14- site, P+0.14- is bonded in a distorted rectangular see-saw-like geometry to two equivalent K1+ and two equivalent P+0.14- atoms. In the sixth P+0.14- site, P+0.14- is bonded to two equivalent K1+ and two P+0.14- atoms to form PK2P2 trigonal pyramids that share corners with two equivalent IK6 pentagonal pyramids, corners with four equivalent PKP3 tetrahedra, corners with eight PK2P2 trigonal pyramids, and an edgeedge with one IK6 pentagonal pyramid. In the seventh P+0.14- site, P+0.14- is bonded in a rectangular see-saw-like geometry to one K1+ and three P+0.14- atoms. The P–P bond length is 2.23 Å. In the eighth P+0.14- site, P+0.14- is bonded to one K1+ and three P+0.14- atoms to form distorted PKP3 trigonal pyramids that share corners with two equivalent IK6 pentagonal pyramids, corners with three PKP3 tetrahedra, corners with five PK2P2 trigonal pyramids, and an edgeedge with one PKP3 tetrahedra. The P–P bond length is 2.25 Å. I1- is bonded to six K1+ atoms to form distorted IK6 pentagonal pyramids that share corners with twelve PKP3 tetrahedra, corners with twelve PK2P2 trigonal pyramids, edges with two equivalent IK6 pentagonal pyramids, and edges with two equivalent PK2P2 trigonal pyramids.
- 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:
- 1205556
- Report Number(s):
- mp-31280
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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