Materials Data on SrAl7Tl5Si5O24 by Materials Project

Dataset · Wed Oct 23 04:00:00 EDT 2019

DOI:https://doi.org/10.17188/1665490· OSTI ID:1665490

SrTl5Al7Si5O24 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.36–3.10 Å. In the second Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to one Tl1+ and three O2- atoms. The Sr–Tl bond length is 3.13 Å. There are a spread of Sr–O bond distances ranging from 2.35–2.53 Å. There are ten inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.63–3.37 Å. In the second Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to one Sr2+ and three O2- atoms. There are a spread of Tl–O bond distances ranging from 2.22–2.65 Å. In the third Tl1+ site, Tl1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Tl–O bond distances ranging from 2.54–2.81 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to two O2- atoms. There are one shorter (2.44 Å) and one longer (2.51 Å) Tl–O bond lengths. In the fifth Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Tl–O bond distances ranging from 2.51–2.83 Å. In the sixth Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Tl–O bond distances ranging from 2.58–2.82 Å. In the seventh Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Tl–O bond distances ranging from 2.76–3.17 Å. In the eighth Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Tl–O bond distances ranging from 2.52–2.96 Å. In the ninth Tl1+ site, Tl1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Tl–O bond distances ranging from 2.49–2.58 Å. In the tenth Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Tl–O bond distances ranging from 2.54–2.77 Å. There are fourteen inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.79 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.82 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.81 Å. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.83 Å. In the fifth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.85 Å. In the sixth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.83 Å. In the seventh Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.80 Å. In the eighth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.82 Å. In the ninth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.79 Å. In the tenth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.79 Å. In the eleventh Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.83 Å. In the twelfth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.81 Å. In the thirteenth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.82 Å. In the fourteenth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.78 Å. There are ten inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.70 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.68 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.73 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.71 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.73 Å. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.67 Å. In the ninth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the tenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.70 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tl1+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one Al3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tl1+, one Al3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tl1+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Tl1+ and two Si4+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Tl1+, one Al3+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tl1+ and two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tl1+, one Al3+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and two Si4+ atoms. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Al3+, and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a distorted linear geometry to one Tl1+ and two Si4+ atoms. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one Tl1+, one Al3+, and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tl1+, one Al3+, and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Al3+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tl1+, one Al3+, and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Tl1+ and two Al3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Al3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tl1+ and two Al3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tl1+ and two Al3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Tl1+ and two Al3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tl1+ and two Al3+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Tl1+ and two Al3+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tl1+ and two Al3+ atoms. In the thirty-second O2- site, O2- is bonded in a 2-coordinate geometry to one Tl1+ and two Al3+ atoms. In the thirty-third O2- site, O2- is bonded in a 2-coordinate geometry to two Tl1+ and two Al3+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Tl1+ and two Al3+ atoms. In the thirty-fifth O2- site, O2- is bonded in a distorted linear geometry to two Tl1+ and two Al3+ atoms. In the thirty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Tl1+ and two Al3+ atoms. In the thirty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Tl1+ and two Al3+ atoms. In the thirty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tl1+, one Al3+, and one Si4+ atom. In the thirty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Tl1+ and two Al3+ atoms. In the fortieth O2- site, O2- is bonded in a distorted bent

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1665490
• Report Number(s): mp-1173192
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Al-O-Si-Sr-Tl
SrAl7Tl5Si5O24
crystal structure