Materials Data on KMn2O4 by Materials Project

Abstract

KMn2O4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.68–3.15 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.68–3.25 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.68–3.14 Å. In the fourth K1+ site, K1+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.68–3.25 Å. In the fifth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.68–3.13 Å. In the sixth K1+ site, K1+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.67–3.24 Å. In the seventh K1+ site, K1+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.67–3.24 Å. In the eighth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.68–3.14 Å. There are sixteen inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO5 square pyramids and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.98 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO5 square pyramids and edges with four MnO6 octahedra. There is three shorter (1.92 Å) and three longer (1.98 Å) Mn–O bond length. In the third Mn+3.50+ site, Mn+3.50+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with four MnO6 octahedra and edges with two equivalent MnO5 square pyramids. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Mn–O bond distances ranging from 1.95–2.11 Å. In the fourth Mn+3.50+ site, Mn+3.50+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with four MnO6 octahedra and edges with two equivalent MnO5 square pyramids. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Mn–O bond distances ranging from 1.95–2.13 Å. In the fifth Mn+3.50+ site, Mn+3.50+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with four MnO6 octahedra and edges with two equivalent MnO5 square pyramids. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Mn–O bond distances ranging from 1.95–2.13 Å. In the sixth Mn+3.50+ site, Mn+3.50+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with four MnO6 octahedra and edges with two equivalent MnO5 square pyramids. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Mn–O bond distances ranging from 1.95–2.11 Å. In the seventh Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO5 square pyramids and edges with four MnO6 octahedra. There is three shorter (1.92 Å) and three longer (1.98 Å) Mn–O bond length. In the eighth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO5 square pyramids and edges with four MnO6 octahedra. There is three shorter (1.92 Å) and three longer (1.98 Å) Mn–O bond length. In the ninth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO5 square pyramids and edges with four MnO6 octahedra. There is three shorter (1.92 Å) and three longer (1.98 Å) Mn–O bond length. In the tenth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO5 square pyramids and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.98 Å. In the eleventh Mn+3.50+ site, Mn+3.50+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with four MnO6 octahedra and edges with two equivalent MnO5 square pyramids. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Mn–O bond distances ranging from 1.95–2.13 Å. In the twelfth Mn+3.50+ site, Mn+3.50+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with four MnO6 octahedra and edges with two equivalent MnO5 square pyramids. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Mn–O bond distances ranging from 1.95–2.11 Å. In the thirteenth Mn+3.50+ site, Mn+3.50+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with four MnO6 octahedra and edges with two equivalent MnO5 square pyramids. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Mn–O bond distances ranging from 1.95–2.13 Å. In the fourteenth Mn+3.50+ site, Mn+3.50+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with four MnO6 octahedra and edges with two equivalent MnO5 square pyramids. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Mn–O bond distances ranging from 1.95–2.11 Å. In the fifteenth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO5 square pyramids and edges with four MnO6 octahedra. There is three shorter (1.92 Å) and three longer (1.98 Å) Mn–O bond length. In the sixteenth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO5 square pyramids and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.98 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and three Mn+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+ and three Mn+3.50+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+ and three Mn+3.50+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and three Mn+3.50+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+ and three Mn+3.50+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and three Mn+3.50+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and three Mn+3.50+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+ and three Mn+3.50+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and three Mn+3.50+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+ and three Mn+3.50+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+ and three Mn+3.50+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and three Mn+3.50+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and three Mn+3.50+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+ and three Mn+3.50+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+ and three Mn+3.50+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and three Mn+3.50+ atoms. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to two K1+ and three Mn+3.50+ atoms. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to two K1+ and three Mn+3.50+ atoms. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to four K1+ and two Mn+3.50+ atoms. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to four K1+ and two Mn+3.50+ atoms. In the twenty-first O2- site, O2- is bonded in a 5-coordinate geometry to two K1+ and three Mn+3.50+ atoms. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to two K1+ and three Mn+3.50+ atoms. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to four K1+ and two Mn+3.50+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to four K1+ and two Mn+3.50+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to two K1+ and three Mn+3.50+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to two K1+ and three Mn+3.50+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to four K1+ and two Mn+3.50+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to four K1+ and two Mn+3.50+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 5-coordinate geometry to two K1+ and three Mn+3.50+ atoms. In the thirtieth O2- site, O2- is bonded in a 5-coordinate geometry to two K1+ and three Mn+3.50+ atoms. In the thirty-first O2- site, O2- is bonded in a 2-coordinate geometry to four K1+ and two Mn+3.50+ atoms. In the thirty-second O2- site, O2- is bonded in a 2-coordinate geometry to four K1+ and two Mn+3.50+ atoms.