Materials Data on Ca2MnAl2Si4BO15 by Materials Project
Ca2MnAl2BSi4O15 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.24–2.58 Å. In the second Ca2+ site, Ca2+ is bonded to five O2- atoms to form distorted CaO5 square pyramids that share corners with four SiO4 tetrahedra, edges with three AlO6 octahedra, and an edgeedge with one CaO5 square pyramid. There are a spread of Ca–O bond distances ranging from 2.22–2.50 Å. Mn7+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 2.08–2.37 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one BO4 tetrahedra, corners with three SiO4 tetrahedra, an edgeedge with one AlO6 octahedra, and edges with two equivalent CaO5 square pyramids. There are a spread of Al–O bond distances ranging from 1.80–2.16 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one BO4 tetrahedra, corners with four SiO4 tetrahedra, edges with two AlO6 octahedra, and an edgeedge with one CaO5 square pyramid. There are a spread of Al–O bond distances ranging from 1.82–2.00 Å. B3- is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two AlO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of B–O bond distances ranging from 1.42–1.54 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.63 Å) and two longer (1.65 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 three AlO6 octahedra and a cornercorner with one BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO6 octahedra, corners with two equivalent CaO5 square pyramids, a cornercorner with one BO4 tetrahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three AlO6 octahedra, corners with two equivalent CaO5 square pyramids, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn7+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+, one B3-, and one Si4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Al3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Mn7+, one B3-, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn7+, one B3-, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Al3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Mn7+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Al3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Al3+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Al3+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Al3+, and one B3- atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two Al3+ atoms.
- 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:
- 1689458
- Report Number(s):
- mp-1200446
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
Similar Records
Materials Data on Ca2Al2FeSi4BO16 by Materials Project
Materials Data on CaAl2Si2(H2O5)2 by Materials Project