Materials Data on CaMg2TiAl2SiO10 by Materials Project
CaMg2TiAl2SiO10 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.68 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.64 Å. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.76 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.25–2.77 Å. There are eight inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two SiO4 tetrahedra, corners with four AlO4 tetrahedra, edges with two TiO6 octahedra, and edges with three MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.16 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one TiO6 octahedra, corners with two AlO4 tetrahedra, corners with two SiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four MgO6 octahedra. The corner-sharing octahedra tilt angles range from 19–20°. There are a spread of Mg–O bond distances ranging from 2.06–2.30 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two AlO4 tetrahedra, corners with two SiO4 tetrahedra, edges with two MgO6 octahedra, and edges with three TiO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.07–2.16 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two MgO6 octahedra, a cornercorner with one SiO4 tetrahedra, corners with three AlO4 tetrahedra, edges with two MgO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 17–19°. There are a spread of Mg–O bond distances ranging from 2.01–2.18 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two SiO4 tetrahedra, corners with three AlO4 tetrahedra, edges with two TiO6 octahedra, and edges with three MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 1.97–2.19 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two SiO4 tetrahedra, corners with three AlO4 tetrahedra, an edgeedge with one TiO6 octahedra, and edges with four MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.00–2.28 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one TiO6 octahedra, corners with two AlO4 tetrahedra, corners with two SiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four MgO6 octahedra. The corner-sharing octahedra tilt angles range from 15–17°. There are a spread of Mg–O bond distances ranging from 2.09–2.28 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two SiO4 tetrahedra, corners with four AlO4 tetrahedra, an edgeedge with one TiO6 octahedra, and edges with four MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.02–2.22 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five AlO4 tetrahedra and edges with five MgO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.91–2.09 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five AlO4 tetrahedra, an edgeedge with one TiO6 octahedra, and edges with four MgO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.88–2.08 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four AlO4 tetrahedra, an edgeedge with one TiO6 octahedra, and edges with four MgO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.81–2.24 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two MgO6 octahedra, a cornercorner with one SiO4 tetrahedra, corners with three AlO4 tetrahedra, edges with two MgO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–20°. There are a spread of Ti–O bond distances ranging from 1.88–2.13 Å. There are eight inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two MgO6 octahedra, corners with four TiO6 octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–64°. There are a spread of Al–O bond distances ranging from 1.77–1.84 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three MgO6 octahedra, corners with three TiO6 octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–64°. There are a spread of Al–O bond distances ranging from 1.78–1.81 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two TiO6 octahedra, corners with three MgO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–64°. There are a spread of Al–O bond distances ranging from 1.76–1.78 Å. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with two MgO6 octahedra, a cornercorner with one AlO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–68°. There are a spread of Al–O bond distances ranging from 1.73–1.80 Å. In the fifth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two MgO6 octahedra, corners with three TiO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–69°. There are a spread of Al–O bond distances ranging from 1.75–1.80 Å. In the sixth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with two MgO6 octahedra, a cornercorner with one AlO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–64°. There are a spread of Al–O bond distances ranging from 1.72–1.79 Å. In the seventh Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with five MgO6 octahedra, and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–63°. There are a spread of Al–O bond distances ranging from 1.75–1.89 Å. In the eighth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two TiO6 octahedra, corners with four MgO6 octahedra, and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–64°. There are a spread of Al–O bond distances ranging from 1.73–1.87 Å. 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 three MgO6 octahedra and corners with three AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–65°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with four MgO6 octahedra, and corners with two AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–65°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with five MgO6 octahedra and corners with two AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. There are forty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Ti4+, and one Al3+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Ti4+, and one Al3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Ti4+, and one Al3+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+, one Mg2+, one Ti4+, and one Al3+ atom. In the sixth O2- site, O2- is bonded to three Mg2+ and one Ti4+ atom to form distorted OMg3Ti trigonal pyramids that share corners with two OMg3Si tetrahedra, a cornercorner with one OMg2TiAl trigonal pyramid, and an edgeedge with one OMg2TiAl tetrahedra. In the seventh O2- site, O2- is bonded to three Mg2+ and one Si4+ atom to form distorted OMg3Si tetrahedra that share a cornercorner with one OMg2TiAl tetrahedra, corners with two OMg3Ti trigonal pyramids, and an edgeedge with one OMg2TiAl tetrahedra. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Al3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+, one Mg2+, one Ti4+, and one Al3+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+, one Mg2+, one Ti4+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+, one Mg2+, one Ti4+, and one Al3+ atom. In the thirteenth O2- site, O2- is bonded to two Mg2+, one Ti4+, and one Al3+ atom to form distorted OMg2TiAl trigonal pyramids that share a cornercorner with one OMg3Si tetrahedra, a cornercorner with one OMg3Ti trigonal pyramid, and an edgeedge with one OMg2TiAl tetrahedra. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Al3+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Al3+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded to two Mg2+, one Ti4+, and one Al3+ atom to form distorted OMg2TiAl tetrahedra that share corners with two OMg3Si tetrahedra and a cornercorner with one OMg3Ti trigonal pyramid. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+, two Mg2+, and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+, one Al3+, and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Al3+, and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Al3+, and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+, one Al3+, and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a di
- 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:
- 1263524
- Report Number(s):
- mp-534863
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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