Materials Data on K4Ti3Mn(PO4)6 by Materials Project
K4Ti3Mn(PO4)6 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.85–3.13 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.71–3.32 Å. In the third K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.91–3.07 Å. In the fourth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.36 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.03 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.94–2.03 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.93–2.01 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.12–2.18 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 a cornercorner with one MnO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 17–41°. There are a spread of P–O bond distances ranging from 1.51–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–43°. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–45°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–55°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–54°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two TiO6 octahedra and corners with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 25–53°. There is two shorter (1.52 Å) and two longer (1.58 Å) P–O bond length. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Ti4+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Mn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Ti4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Ti4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ti4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Ti4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Ti4+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ti4+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Ti4+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to two K1+, one Ti4+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Ti4+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Ti4+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Ti4+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Ti4+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Ti4+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Mn2+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mn2+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Ti4+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Ti4+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mn2+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Ti4+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Mn2+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mn2+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Ti4+, 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:
- 1288050
- Report Number(s):
- mp-743671
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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