Materials Data on K7Bi2P6(W2O17)2 by Materials Project
K7Bi2P6(W2O17)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eight inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.89–3.37 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.39 Å. In the third K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.40 Å. In the fourth K1+ site, K1+ is bonded in a 7-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.71–2.98 Å. In the fifth K1+ site, K1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.64–2.97 Å. In the sixth K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.65–3.04 Å. In the seventh K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.15 Å. In the eighth K1+ site, K1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.71–3.12 Å. There are four inequivalent W+5.75+ sites. In the first W+5.75+ site, W+5.75+ is bonded to six O2- atoms to form distorted WO6 octahedra that share a cornercorner with one WO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of W–O bond distances ranging from 1.79–2.21 Å. In the second W+5.75+ site, W+5.75+ is bonded to six O2- atoms to form distorted WO6 octahedra that share a cornercorner with one WO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of W–O bond distances ranging from 1.79–2.19 Å. In the third W+5.75+ site, W+5.75+ is bonded to six O2- atoms to form distorted WO6 octahedra that share a cornercorner with one WO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of W–O bond distances ranging from 1.79–2.16 Å. In the fourth W+5.75+ site, W+5.75+ is bonded to six O2- atoms to form distorted WO6 octahedra that share a cornercorner with one WO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of W–O bond distances ranging from 1.79–2.16 Å. There are two inequivalent Bi4+ sites. In the first Bi4+ site, Bi4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.57 Å. In the second Bi4+ site, Bi4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.34 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three WO6 octahedra. The corner-sharing octahedra tilt angles range from 25–54°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three WO6 octahedra. The corner-sharing octahedra tilt angles range from 18–47°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three WO6 octahedra. The corner-sharing octahedra tilt angles range from 41–42°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three WO6 octahedra. The corner-sharing octahedra tilt angles range from 25–46°. There are a spread of P–O bond distances ranging from 1.53–1.57 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 1.55–1.58 Å. There are thirty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one W+5.75+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one W+5.75+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Bi4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one W+5.75+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one W+5.75+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one W+5.75+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one W+5.75+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi4+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one W+5.75+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two W+5.75+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one W+5.75+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Bi4+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Bi4+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one W+5.75+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one W+5.75+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Bi4+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one W+5.75+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W+5.75+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two W+5.75+ atoms. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one W+5.75+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one W+5.75+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Bi4+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Bi4+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one W+5.75+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Bi4+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one W+5.75+ atom. In the twenty-ninth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Bi4+, and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one W+5.75+ atom. In the thirty-first O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one W+5.75+ atom. In the thirty-second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one W+5.75+ atom. In the thirty-third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one W+5.75+, and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one 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:
- 1720602
- Report Number(s):
- mp-1212704
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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