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DOE OSTI2020

Materials Data on KAl(SiO3)2 by Materials Project

KAlSi2O6 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 2-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.63–3.39 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.69–3.09 Å. 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 1.75–1.77 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent 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 second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.65 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 two equivalent AlO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.66 Å) Si–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two K1+, one Al3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Al3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+ and two Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Al2Si2O9 by Materials Project

K2Al2Si2O9 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 5-coordinate geometry to five O atoms. There are a spread of K–O bond distances ranging from 2.73–3.01 Å. In the second K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.82–3.20 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.77 Å. In the second Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There is two shorter (1.76 Å) and two longer (1.77 Å) Al–O bond length. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Al, and one Si atom. In the second O site, O is bonded in a 2-coordinate geometry to one K, one Al, and one Si atom. In the third O site, O is bonded in a 2-coordinate geometry to two K, one Al, and one Si atom. In the fourth O site, O is bonded in a 4-coordinate geometry to two K, one Al, and one Si atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one K, one Al, and one Si atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Al, and one Si atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Al, and one Si atom. In the eighth O site, O is bonded in a 3-coordinate geometry to three K atoms. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Al, and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Al2(SiO4)3 by Materials Project

K2Al2(SiO4)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent K sites. In the first K site, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.71–3.15 Å. In the second K site, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.70–3.10 Å. In the third K site, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.71–3.13 Å. In the fourth K site, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.72–3.09 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.77 Å. In the second Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.77 Å. In the third Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.77 Å. In the fourth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.77 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There is one shorter (1.63 Å) and three longer (1.64 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There is one shorter (1.63 Å) and three longer (1.64 Å) Si–O bond length. In the third Si site, Si is bonded to four O 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 1.63–1.65 Å. In the fourth Si site, Si is bonded to four O 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 1.63–1.65 Å. In the fifth Si site, Si is bonded to four O 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 1.63–1.65 Å. In the sixth Si site, Si is bonded to four O 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 1.63–1.65 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the fifth O site, O is bonded in a 2-coordinate geometry to two K, one Al, and one Si atom. In the sixth O site, O is bonded in a 2-coordinate geometry to two K, one Al, and one Si atom. In the seventh O site, O is bonded in a 2-coordinate geometry to two K, one Al, and one Si atom. In the eighth O site, O is bonded in a 2-coordinate geometry to two K, one Al, and one Si atom. In the ninth O site, O is bonded in a 2-coordinate geometry to one K, one Al, and one Si atom. In the tenth O site, O is bonded in a 2-coordinate geometry to one K, one Al, and one Si atom. In the eleventh O site, O is bonded in a 2-coordinate geometry to one K, one Al, and one Si atom. In the twelfth O site, O is bonded in a 2-coordinate geometry to one K, one Al, and one Si atom. In the thirteenth O site, O is bonded in a 3-coordinate geometry to one K, one Al, and one Si atom. In the fourteenth O site, O is bonded in a 3-coordinate geometry to one K, one Al, and one Si atom. In the fifteenth O site, O is bonded in a 3-coordinate geometry to one K, one Al, and one Si atom. In the sixteenth O site, O is bonded in a 3-coordinate geometry to one K, one Al, and one Si atom. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the nineteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twentieth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twenty-first O site, O is bonded in a 2-coordinate geometry to two K atoms. In the twenty-second O site, O is bonded in a 2-coordinate geometry to two K atoms. In the twenty-third O site, O is bonded in a 2-coordinate geometry to two K atoms. In the twenty-fourth O site, O is bonded in a 2-coordinate geometry to two K atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KAl(SiO3)3 by Materials Project

(KAlSi3O8)2O2 crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one water molecule and one KAlSi3O8 sheet oriented in the (0, 0, 1) direction. In the KAlSi3O8 sheet, K is bonded in a 6-coordinate geometry to six equivalent O atoms. All K–O bond lengths are 2.99 Å. Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There is three shorter (1.72 Å) and one longer (1.73 Å) Al–O bond length. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three equivalent AlO4 tetrahedra. There is three shorter (1.61 Å) and one longer (1.68 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.63 Å) and three longer (1.66 Å) Si–O bond length. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three equivalent SiO4 tetrahedra. There is one shorter (1.58 Å) and three longer (1.66 Å) Si–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a linear geometry to one Al and one Si atom. In the second O site, O is bonded in a linear geometry to two Si atoms. In the third O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent K, one Al, and one Si atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KAl3(SiO4)3 by Materials Project

KAl3(SiO4)3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.71–3.23 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form distorted AlO6 octahedra that share a cornercorner with one AlO4 tetrahedra, corners with three SiO4 tetrahedra, and edges with three equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.84–2.02 Å. In the second Al site, Al is bonded to six O atoms to form distorted AlO6 octahedra that share a cornercorner with one AlO4 tetrahedra, corners with three SiO4 tetrahedra, and edges with three equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.80–2.04 Å. In the third Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two AlO6 octahedra and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–57°. There is two shorter (1.75 Å) and two longer (1.76 Å) Al–O bond length. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO6 octahedra and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO6 octahedra and corners with three equivalent AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO6 octahedra and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one K, one Al, and one Si atom. In the second O site, O is bonded in a bent 150 degrees geometry to one K and two Si atoms. In the third O site, O is bonded in a trigonal planar geometry to two Al and one Si atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two Al and one Si atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one K, one Al, and one Si atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two Si atoms. In the seventh O site, O is bonded in a 2-coordinate geometry to two Al and one O atom. The O–O bond length is 1.58 Å. In the eighth O site, O is bonded in a 2-coordinate geometry to two Al and one O atom. In the ninth O site, O is bonded in a trigonal planar geometry to three Al atoms. In the tenth O site, O is bonded in a distorted trigonal planar geometry to two Al and one Si atom. In the eleventh O site, O is bonded in a 2-coordinate geometry to one K, one Al, and one Si atom. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two Si atoms.

36 MATERIALS SCIENCE↗