Materials Data on CaMn25FeSi4SbO44 by Materials Project
CaMn25FeSi4SbO44 is Aluminum carbonitride-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.42 Å. There are seventeen inequivalent Mn+2.48+ sites. In the first Mn+2.48+ site, Mn+2.48+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four MnO6 octahedra, corners with two SiO4 tetrahedra, and edges with four MnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Mn–O bond distances ranging from 1.91–2.46 Å. In the second Mn+2.48+ site, Mn+2.48+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four MnO6 octahedra, corners with two SiO4 tetrahedra, and edges with four MnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Mn–O bond distances ranging from 1.91–2.48 Å. In the third Mn+2.48+ site, Mn+2.48+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four MnO6 octahedra, corners with two SiO4 tetrahedra, and edges with four MnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 55–57°. There are a spread of Mn–O bond distances ranging from 1.92–2.48 Å. In the fourth Mn+2.48+ site, Mn+2.48+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four MnO6 octahedra, corners with two SiO4 tetrahedra, and edges with four MnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 56–58°. There are a spread of Mn–O bond distances ranging from 1.92–2.48 Å. In the fifth Mn+2.48+ site, Mn+2.48+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two SiO4 tetrahedra, corners with four MnO5 trigonal bipyramids, an edgeedge with one FeO6 octahedra, an edgeedge with one SbO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.21–2.36 Å. In the sixth Mn+2.48+ site, Mn+2.48+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two SiO4 tetrahedra, corners with four MnO5 trigonal bipyramids, an edgeedge with one FeO6 octahedra, an edgeedge with one SbO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.20–2.35 Å. In the seventh Mn+2.48+ site, Mn+2.48+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two SiO4 tetrahedra, corners with four MnO5 trigonal bipyramids, edges with two equivalent FeO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.22–2.27 Å. In the eighth Mn+2.48+ site, Mn+2.48+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two SiO4 tetrahedra, corners with four MnO5 trigonal bipyramids, edges with two equivalent SbO6 octahedra, and edges with four MnO6 octahedra. There are two shorter (2.21 Å) and four longer (2.28 Å) Mn–O bond lengths. In the ninth Mn+2.48+ site, Mn+2.48+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Mn–O bond distances ranging from 2.20–2.37 Å. In the tenth Mn+2.48+ site, Mn+2.48+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one SbO6 octahedra, corners with two MnO6 octahedra, corners with two SiO4 tetrahedra, corners with four MnO5 trigonal bipyramids, and edges with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–67°. There are a spread of Mn–O bond distances ranging from 1.99–2.22 Å. In the eleventh Mn+2.48+ site, Mn+2.48+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one FeO6 octahedra, corners with two MnO6 octahedra, corners with two SiO4 tetrahedra, corners with four MnO5 trigonal bipyramids, and edges with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–64°. There are a spread of Mn–O bond distances ranging from 1.96–2.19 Å. In the twelfth Mn+2.48+ site, Mn+2.48+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one FeO6 octahedra, corners with two equivalent MnO6 octahedra, corners with two equivalent SiO4 tetrahedra, corners with four MnO5 trigonal bipyramids, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are a spread of Mn–O bond distances ranging from 1.96–2.19 Å. In the thirteenth Mn+2.48+ site, Mn+2.48+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one SbO6 octahedra, corners with two equivalent MnO6 octahedra, corners with two equivalent SiO4 tetrahedra, corners with four MnO5 trigonal bipyramids, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–68°. There are a spread of Mn–O bond distances ranging from 2.01–2.20 Å. In the fourteenth Mn+2.48+ site, Mn+2.48+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one FeO6 octahedra, corners with two MnO6 octahedra, corners with two SiO4 tetrahedra, corners with four MnO5 trigonal bipyramids, and edges with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 58–64°. There are a spread of Mn–O bond distances ranging from 1.96–2.19 Å. In the fifteenth Mn+2.48+ site, Mn+2.48+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one SbO6 octahedra, corners with two MnO6 octahedra, corners with two SiO4 tetrahedra, corners with four MnO5 trigonal bipyramids, and edges with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–67°. There are a spread of Mn–O bond distances ranging from 2.00–2.21 Å. In the sixteenth Mn+2.48+ site, Mn+2.48+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one SbO6 octahedra, corners with two equivalent MnO6 octahedra, corners with two equivalent SiO4 tetrahedra, corners with four MnO5 trigonal bipyramids, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–67°. There are a spread of Mn–O bond distances ranging from 2.02–2.20 Å. In the seventeenth Mn+2.48+ site, Mn+2.48+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one FeO6 octahedra, corners with two equivalent MnO6 octahedra, corners with two equivalent SiO4 tetrahedra, corners with four MnO5 trigonal bipyramids, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 58–63°. There are a spread of Mn–O bond distances ranging from 1.96–2.19 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MnO5 trigonal bipyramids and edges with six MnO6 octahedra. There are four shorter (2.14 Å) and two longer (2.15 Å) Fe–O bond lengths. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six MnO6 octahedra and corners with six MnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 60–63°. There is one shorter (1.64 Å) and three longer (1.66 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six MnO6 octahedra and corners with six MnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 60–63°. There is one shorter (1.65 Å) and three longer (1.66 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six MnO6 octahedra and corners with six MnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 60–63°. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six MnO6 octahedra and corners with six MnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 60–63°. There is one shorter (1.64 Å) and three longer (1.66 Å) Si–O bond length. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six MnO5 trigonal bipyramids and edges with six MnO6 octahedra. There are a spread of Sb–O bond distances ranging from 2.05–2.07 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Mn+2.48+ and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OMn3Fe tetrahedra. In the second O2- site, O2- is bonded to three Mn+2.48+ and one Sb5+ atom to form distorted OMn3Sb tetrahedra that share corners with ten OMn3Sb tetrahedra, a cornercorner with one OCaMn3 trigonal pyramid, and edges with three OMn3Sb tetrahedra. In the third O2- site, O2- is bonded to three Mn+2.48+ and one Sb5+ atom to form distorted OMn3Sb tetrahedra that share corners with ten OMn3Fe tetrahedra, a cornercorner with one OCaMn3 trigonal pyramid, and edges with three OMn3Si tetrahedra. In the fourth O2- site, O2- is bonded to three Mn+2.48+ and one Fe3+ atom to form distorted OMn3Fe tetrahedra that share corners with eleven OMn3Fe tetrahedra and edges with three OMn3Si tetrahedra. In the fifth O2- site, O2- is bonded to three Mn+2.48+ and one Sb5+ atom to form a mixture of distorted edge and corner-sharing OMn3Sb tetrahedra. In the sixth O2- site, O2- is bonded to three Mn+2.48+ and one Fe3+ atom to form distorted OMn3Fe tetrahedra that share corners with ten OMn3Fe tetrahedra, a cornercorner with one OCaMn3 trigonal pyramid, and edges with three OMn3Fe tetrahedra. In the seventh O2- site, O2- is bonded to three Mn+2.48+ and one Fe3+ atom to form distorted OMn3Fe tetrahedra that share corners with nine OMn3Sb tetrahedra, corners with two OCaMn3 trigonal pyramids, and edges with three OMn3Fe tetrahedra. In the eighth O2- site, O2- is bonded to three Mn+2.48+ and one Sb5+ atom to form a mixture of distorted edge and corner-sharing OMn3Sb tetrahedra. In the ninth O2- site, O2- is bonded to three Mn+2.48+ and one Si4+ atom to form distorted OMn3Si tetrahedra that share corners with nine OMn3Sb tetrahedra and edges with three OMn3Fe tetrahedra. In the tenth O2- site, O2- is bonded to three Mn+2.48+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing OMn3Si tetrahedra. In the eleventh O2- site, O2- is bonded to three Mn+2.48+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing OMn3Si tetrahedra. In the twelfth O2- site, O2- is bonded to three Mn+2.48+ and one Si4+ atom to form distorted OMn3Si tetrahedra that share corners with nine OMn3Fe tetrahedra and edges with three OMn3Sb tetrahedra. In the thirteenth O2- site, O2- is bonded to four Mn+2.48+ atoms to form distorted OMn4 tetrahedra that share corners with nine OMn3Fe tetrahedra and edges with three OMn4 tetrahedra. In the fourteenth O2- site, O2- is bonded to one Ca2+ and three Mn+2.48+ atoms to form distorted OCaMn3 tetrahedra that share corners with eight OMn3Sb tetrahedra, a cornercorner with one OCaMn3 trigonal pyramid, an edgeedge with one OCaMn3 tetrahedra, and edges with two OCaMn3 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to one Ca2+ and three Mn+2.48+ atoms to form distorted OCaMn3 tetrahedra that share corners with seven OMn3Sb tetrahedra, corners with two OCaMn3 trigonal pyramids, edges with two equivalent OCaMn3 tetrahedra, and an edgeedge with one OCaMn3 trigonal pyramid. In the sixteenth O2- site, O2- is bonded to four Mn+2.48+ atoms to form distorted OMn4 tetrahedra that share corners with seven OMn3Fe tetrahedra, corners with two equivalent OCaMn3 trigonal pyramids, and edges with three OMn4 tetrahedra. In the seventeenth O2- site, O2- is bonded to four Mn+2.48+ atoms to form distorted OMn4 tetrahedra that
- 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:
- 1731556
- Report Number(s):
- mp-1227954
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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