Title: Materials Data on Sr5Al10(Si7O24)2 by Materials Project

Abstract

Sr5Al10(Si7O24)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.91 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–3.20 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.42–3.19 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.37–2.86 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–3.18 Å. There are ten inequivalent Al3+ sites. In the first 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 is one shorter (1.76 Å)more » and three longer (1.77 Å) Al–O bond length. In the second 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 1.74–1.77 Å. In the third 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 1.73–1.79 Å. In the fourth 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 1.72–1.83 Å. In the fifth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.79 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 1.74–1.78 Å. In the seventh 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 1.73–1.78 Å. In the eighth 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 1.72–1.81 Å. In the ninth 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 1.73–1.79 Å. In the tenth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.81 Å. There are fourteen inequivalent Si4+ sites. In the first 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 1.62–1.67 Å. In the second 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 1.61–1.67 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 1.61–1.69 Å. In the fourth 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 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 1.62–1.68 Å. In the sixth 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 1.61–1.66 Å. In the seventh 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 1.62–1.66 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 1.62–1.67 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 1.62–1.65 Å. In the tenth 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 is two shorter (1.63 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 four AlO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.64 Å) Si–O bond length. In the twelfth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.64 Å) Si–O bond length. In the thirteenth 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 1.59–1.66 Å. In the fourteenth 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 1.60–1.66 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 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 Sr2+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Sr2+ and two Al3+ atoms. In the fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Sr2+ and two Al3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Si4+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+, one Al3+, 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 2-coordinate geometry to one Sr2+, one Al3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Al3+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Al3+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+ and two Si4+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sr2+, one Al3+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+, one Al3+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sr2+ and two Si4+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+, one Al3+, and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+, one Al3+, and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+, one Al3+, and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Al3+, and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Al3+, and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Si4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Si4+ atoms. In the twenty-sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sr2+ and two Al3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Sr2+, one Al3+, and one Si4+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+, one Al3+, and one Si4+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+, one Al3+, and one Si4+ atom. In the thirtieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+, one Al3+, and one Si4+ atom. In the thirty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Al3+, and one Si4+ atom. In the thirty-second O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Al3+, and one Si4+ atom. In the thirty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Al3+ atoms. In the thirty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+, one Al3+, and one Si4+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Al3+ and one Si4+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and two Al3+ atoms. In the thirty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+, one Al3+, and one Si4+ atom. In the thirty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Al3+, and one Si4+ atom. In the thirty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fortieth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the forty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Al3+ atoms. In the forty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+, one Al3+, and one Si4+ atom. In the forty-third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+, one Al3+, and one Si4+ atom. In the forty-fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+, one Al3+, and one Si4+ atom. In the forty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+ and two Si4+ atoms. In the forty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the forty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the forty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one Al3+, and one Si4+ atom.« less

Authors:

The Materials Project

Publication Date:

Fri May 29 00:00:00 EDT 2020

Other Number(s):

mp-720112

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; Sr5Al10(Si7O24)2; Al-O-Si-Sr

OSTI Identifier:

1287116

DOI:

https://doi.org/10.17188/1287116