Title: Materials Data on Ca6TiAl5Si6(O5F)5 by Materials Project

Abstract

Ca6TiAl5Si6(O5F)5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eleven inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Ca–O bond distances ranging from 2.35–2.65 Å. The Ca–F bond length is 2.27 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Ca–O bond distances ranging from 2.35–2.62 Å. The Ca–F bond length is 2.31 Å. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Ca–O bond distances ranging from 2.35–2.64 Å. The Ca–F bond length is 2.31 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Ca–O bond distances ranging from 2.34–2.63 Å. The Ca–F bond length is 2.31 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Ca–O bond distances ranging from 2.35–2.63more » Å. The Ca–F bond length is 2.31 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Ca–O bond distances ranging from 2.35–2.63 Å. The Ca–F bond length is 2.31 Å. In the seventh 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 2.28–2.77 Å. In the eighth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Ca–O bond distances ranging from 2.35–2.64 Å. The Ca–F bond length is 2.31 Å. In the ninth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Ca–O bond distances ranging from 2.35–2.64 Å. The Ca–F bond length is 2.31 Å. In the tenth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Ca–O bond distances ranging from 2.35–2.61 Å. The Ca–F bond length is 2.31 Å. In the eleventh 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 2.26–2.81 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO5F octahedra, a cornercorner with one AlO5F octahedra, and corners with four SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–38°. There are a spread of Ti–O bond distances ranging from 1.76–2.03 Å. In the second Ti4+ site, Ti4+ is bonded to five O2- and one F1- atom to form TiO5F octahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one AlO4F2 octahedra, and corners with four SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–39°. There are a spread of Ti–O bond distances ranging from 1.73–2.01 Å. The Ti–F bond length is 2.11 Å. There are ten inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- and two F1- atoms to form AlO4F2 octahedra that share a cornercorner with one TiO5F octahedra, a cornercorner with one AlO4F2 octahedra, and corners with four SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–39°. There are a spread of Al–O bond distances ranging from 1.89–1.93 Å. There is one shorter (1.82 Å) and one longer (1.85 Å) Al–F bond length. In the second Al3+ site, Al3+ is bonded to four O2- and two F1- atoms to form AlO4F2 octahedra that share corners with two AlO4F2 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–38°. There is two shorter (1.90 Å) and two longer (1.93 Å) Al–O bond length. Both Al–F bond lengths are 1.85 Å. In the third Al3+ site, Al3+ is bonded to four O2- and two F1- atoms to form AlO4F2 octahedra that share corners with two AlO4F2 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Al–O bond distances ranging from 1.90–1.93 Å. There is one shorter (1.85 Å) and one longer (1.86 Å) Al–F bond length. In the fourth Al3+ site, Al3+ is bonded to four O2- and two F1- atoms to form AlO4F2 octahedra that share corners with two AlO4F2 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There is two shorter (1.90 Å) and two longer (1.93 Å) Al–O bond length. There is one shorter (1.85 Å) and one longer (1.86 Å) Al–F bond length. In the fifth Al3+ site, Al3+ is bonded to four O2- and two equivalent F1- atoms to form AlO4F2 octahedra that share corners with two AlO4F2 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There is two shorter (1.90 Å) and two longer (1.93 Å) Al–O bond length. Both Al–F bond lengths are 1.86 Å. In the sixth Al3+ site, Al3+ is bonded to four O2- and two equivalent F1- atoms to form AlO4F2 octahedra that share corners with two AlO4F2 octahedra and corners with four equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There is two shorter (1.90 Å) and two longer (1.93 Å) Al–O bond length. Both Al–F bond lengths are 1.86 Å. In the seventh Al3+ site, Al3+ is bonded to four O2- and two F1- atoms to form AlO4F2 octahedra that share corners with two AlO4F2 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There is two shorter (1.90 Å) and two longer (1.93 Å) Al–O bond length. Both Al–F bond lengths are 1.86 Å. In the eighth Al3+ site, Al3+ is bonded to four O2- and two F1- atoms to form AlO4F2 octahedra that share corners with two AlO4F2 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There is two shorter (1.90 Å) and two longer (1.93 Å) Al–O bond length. There is one shorter (1.85 Å) and one longer (1.86 Å) Al–F bond length. In the ninth Al3+ site, Al3+ is bonded to four O2- and two F1- atoms to form AlO4F2 octahedra that share corners with two AlO4F2 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There is two shorter (1.90 Å) and two longer (1.92 Å) Al–O bond length. There is one shorter (1.85 Å) and one longer (1.86 Å) Al–F bond length. In the tenth Al3+ site, Al3+ is bonded to five O2- and one F1- atom to form AlO5F octahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one AlO4F2 octahedra, and corners with four SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Al–O bond distances ranging from 1.82–1.96 Å. The Al–F bond length is 1.88 Å. There are eleven inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO4F2 octahedra. The corner-sharing octahedra tilt angles range from 35–52°. There is two shorter (1.65 Å) and two 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 four AlO4F2 octahedra. The corner-sharing octahedra tilt angles range from 34–52°. There is two shorter (1.65 Å) and two 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 four AlO4F2 octahedra. The corner-sharing octahedra tilt angles range from 34–52°. 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 two equivalent TiO5F octahedra and corners with two equivalent AlO4F2 octahedra. The corner-sharing octahedra tilt angles range from 30–53°. There is one shorter (1.64 Å) and three longer (1.65 Å) Si–O bond length. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO4F2 octahedra. The corner-sharing octahedra tilt angles range from 34–52°. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO4F2 octahedra. The corner-sharing octahedra tilt angles range from 34–52°. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO4F2 octahedra. The corner-sharing octahedra tilt angles range from 33–53°. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO4F2 octahedra. The corner-sharing octahedra tilt angles range from 34–52°. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. In the ninth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 35–58°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the tenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO4F2 octahedra. The corner-sharing octahedra tilt angles range from 35–52°. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. In the eleventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent TiO6 octahedra and corners with two equivalent AlO5F octahedra. The corner-sharing octahedra tilt angles range from 40–56°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. There are forty-three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Al3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Al3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Al3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+, one Ti4+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Al3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Al3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Al3+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Al3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Al3+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Al3+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Al3+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Al3+, and one Si4+ atom. The O–Ca bond length is 2.36 Å. The O–Si bond length is 1.65 Å. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Al3+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Al3+, and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Al3+, and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Al3+, and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Al3+, and one Si4+ atom. In« less

Authors:

The Materials Project

Publication Date:

Wed Oct 23 00:00:00 EDT 2019

Other Number(s):

mp-695616

DOE Contract Number:  

AC02-05CH11231; EDCBEE

Research Org.:

Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:

USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:

MIT; UC Berkeley; Duke; U Louvain

Subject:

36 MATERIALS SCIENCE

Keywords:

crystal structure; Ca6TiAl5Si6(O5F)5; Al-Ca-F-O-Si-Ti

OSTI Identifier:

1284868

DOI:

https://doi.org/10.17188/1284868