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Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
CsMn2(PO3)6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cs1+ is bonded to eight O2- atoms to form distorted CsO8 hexagonal bipyramids that share corners with eight PO4 tetrahedra and edges with four equivalent MnO6 octahedra. There are four shorter (3.28 Å) and four longer (3.63 Å) Cs–O bond lengths. Mn+2.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent CsO8 hexagonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.04–2.21 Å. There are two 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 CsO8 hexagonal bipyramid, corners with two equivalent MnO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CsO8 hexagonal bipyramids, corners with two equivalent MnO6 octahedra, and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There is two shorter (1.50 Å) and two longer (1.61 Å) P–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Mn+2.50+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Mn+2.50+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn+2.50+ and one P5+ atom.
Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
CsMn(PO3)6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.03–3.68 Å. Mn7+ 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 1.94–2.22 Å. There are three inequivalent P+4.67+ sites. In the first P+4.67+ site, P+4.67+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MnO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the second P+4.67+ site, P+4.67+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the third P+4.67+ site, P+4.67+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of P–O bond distances ranging from 1.47–1.62 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one P+4.67+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Mn7+, and one P+4.67+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P+4.67+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Mn7+, and one P+4.67+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one P+4.67+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P+4.67+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P+4.67+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn7+ and one P+4.67+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one P+4.67+ atom.
CsMn2(PO3)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.27–3.53 Å. There are two inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ 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 2.01–2.23 Å. In the second Mn+2.50+ site, Mn+2.50+ 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 2.05–2.25 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 two equivalent MnO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–46°. There is two shorter (1.51 Å) and two longer (1.59 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MnO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There is two shorter (1.51 Å) and two longer (1.59 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 two MnO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–53°. There is two shorter (1.50 Å) and two longer (1.62 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MnO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–46°. There is two shorter (1.50 Å) and two longer (1.60 Å) P–O bond length. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MnO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–45°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn+2.50+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn+2.50+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Mn+2.50+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Mn+2.50+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Mn+2.50+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn+2.50+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Mn+2.50+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Mn+2.50+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn+2.50+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Mn+2.50+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn+2.50+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn+2.50+ and one P5+ atom.