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DOE OSTI2020

Materials Data on Al3(SiO5)2 by Materials Project

Al3(SiO5)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five SiO4 tetrahedra and edges with three AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.96 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five SiO4 tetrahedra and edges with three AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.97 Å. In the third Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–1.96 Å. In the fourth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five SiO4 tetrahedra and edges with three AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.96 Å. In the fifth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five SiO4 tetrahedra and edges with three AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.97 Å. In the sixth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–1.96 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with seven AlO6 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with seven AlO6 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with seven AlO6 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with seven AlO6 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. There are twenty inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to two Al and one Si atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two Al and one Si atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two 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 distorted trigonal planar geometry to two Al and one Si atom. In the sixth O site, O is bonded in a trigonal planar geometry to two Al and one Si atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Al and one Si atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to two Al and one Si atom. In the ninth O site, O is bonded in a water-like geometry to two Al atoms. In the tenth O site, O is bonded in a water-like geometry to two Al atoms. In the eleventh O site, O is bonded in a trigonal planar geometry to two Al and one Si atom. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to two Al and one Si atom. In the thirteenth O site, O is bonded in a distorted trigonal planar geometry to two Al and one Si atom. In the fourteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Al and one Si atom. In the fifteenth O site, O is bonded in a distorted trigonal planar geometry to two Al and one Si atom. In the sixteenth O site, O is bonded in a trigonal planar geometry to two Al and one Si atom. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the eighteenth O site, O is bonded in a distorted trigonal planar geometry to two Al and one Si atom. In the nineteenth O site, O is bonded in a water-like geometry to two Al atoms. In the twentieth O site, O is bonded in a water-like geometry to two Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCaMgAl(SiO3)4 by Materials Project

NaCaMgAl(SiO3)4 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.16–2.76 Å. Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.25–2.87 Å. Mg2+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Mg–O bond distances ranging from 1.93–2.22 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with two equivalent SiO5 trigonal bipyramids. There are a spread of Al–O bond distances ranging from 1.76–1.80 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 a cornercorner with one SiO4 tetrahedra and a cornercorner with one SiO5 trigonal bipyramid. 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 a cornercorner with one AlO4 tetrahedra, a cornercorner with one SiO4 tetrahedra, and corners with two equivalent SiO5 trigonal bipyramids. There are a spread of Si–O bond distances ranging from 1.60–1.75 Å. In the third Si4+ site, Si4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.56–1.62 Å. In the fourth Si4+ site, Si4+ is bonded to five O2- atoms to form SiO5 trigonal bipyramids that share corners with two equivalent AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.69–1.79 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Na1+ and one Si4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one Al3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Ca2+, and one Al3+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Mg2+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+, one Al3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ca2+, one Mg2+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KLi2AlSi4(O5F)2 by Materials Project

KLi2AlSi4(O5F)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.53–3.01 Å. In the second K1+ site, K1+ is bonded to four O2- and two equivalent F1- atoms to form distorted KO4F2 octahedra that share corners with two equivalent SiO5F octahedra and edges with two equivalent SiO5F octahedra. The corner-sharing octahedral tilt angles are 20°. There are two shorter (2.22 Å) and two longer (2.59 Å) K–O bond lengths. Both K–F bond lengths are 2.55 Å. In the third K1+ site, K1+ is bonded in a 4-coordinate geometry to three O2- and one F1- atom. There are a spread of K–O bond distances ranging from 2.59–2.82 Å. The K–F bond length is 2.62 Å. There are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to three O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 1.95–1.99 Å. The Li–F bond length is 1.94 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.87–2.29 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.47 Å. In the fourth Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to one O2- and two F1- atoms. The Li–O bond length is 1.85 Å. There is one shorter (1.88 Å) and one longer (2.02 Å) Li–F bond length. In the fifth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.84 Å) and one longer (1.95 Å) Li–O bond length. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a distorted T-shaped geometry to two O2- and one F1- atom. There is one shorter (1.90 Å) and one longer (1.95 Å) Al–O bond length. The Al–F bond length is 1.72 Å. In the second Al3+ site, Al3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.77 Å) and two longer (1.84 Å) Al–O bond length. In the third Al3+ site, Al3+ is bonded in a distorted square co-planar geometry to two equivalent O2- and two equivalent F1- atoms. Both Al–O bond lengths are 1.71 Å. Both Al–F bond lengths are 2.24 Å. There are ten inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.59–1.72 Å. In the second Si4+ site, Si4+ is bonded to five O2- atoms to form SiO5 trigonal bipyramids that share a cornercorner with one SiO4F2 octahedra and an edgeedge with one SiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 68°. There are a spread of Si–O bond distances ranging from 1.70–1.82 Å. In the third Si4+ site, Si4+ is bonded to five O2- atoms to form distorted edge-sharing SiO5 trigonal bipyramids. There are a spread of Si–O bond distances ranging from 1.67–1.77 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form distorted SiO4 tetrahedra that share a cornercorner with one SiO4F2 octahedra and a cornercorner with one SiO3F tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Si–O bond distances ranging from 1.66–2.01 Å. In the fifth Si4+ site, Si4+ is bonded to three O2- and one F1- atom to form distorted corner-sharing SiO3F tetrahedra. There are a spread of Si–O bond distances ranging from 1.65–1.93 Å. The Si–F bond length is 1.72 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- and two F1- atoms to form SiO4F2 octahedra that share a cornercorner with one SiO4 tetrahedra and a cornercorner with one SiO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.74–2.02 Å. There is one shorter (1.69 Å) and one longer (1.70 Å) Si–F bond length. In the seventh Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.67–1.71 Å. In the eighth Si4+ site, Si4+ is bonded to five O2- and one F1- atom to form distorted SiO5F octahedra that share a cornercorner with one KO4F2 octahedra, an edgeedge with one KO4F2 octahedra, and an edgeedge with one SiO5F octahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of Si–O bond distances ranging from 1.76–2.03 Å. The Si–F bond length is 1.77 Å. In the ninth Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.63–1.72 Å. In the tenth Si4+ site, Si4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.64–1.74 Å. There are twenty-five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Al3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Si4+ and one O2- atom. The O–O bond length is 1.50 Å. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Li1+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Li1+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Al3+ and two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a T-shaped geometry to one Li1+ and two Si4+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, one Li1+, and two equivalent Si4+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Li1+, one Al3+, and one O2- atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Si4+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Al3+, and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Si4+ atoms. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one K1+, one Li1+, and two equivalent Si4+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+ and two Si4+ atoms. In the twenty-second O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Si4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one K1+ and one Si4+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Al3+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one Si4+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to one K1+, one Li1+, and one Si4+ atom. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to one Al3+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca10TaTi8Al(SiO5)10 by Materials Project

Ca10Ti8TaAl(SiO5)10 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten 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 2.28–2.77 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 2.31–2.58 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 2.24–2.65 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 2.32–2.67 Å. In the fifth 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 2.23–2.67 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.89 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–3.02 Å. In the eighth 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 2.18–2.90 Å. In the ninth 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 2.26–2.86 Å. In the tenth 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 2.35–2.79 Å. There are eight inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–43°. There are a spread of Ti–O bond distances ranging from 1.78–2.17 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–43°. There are a spread of Ti–O bond distances ranging from 1.79–2.06 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–39°. There are a spread of Ti–O bond distances ranging from 1.82–2.05 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–39°. There are a spread of Ti–O bond distances ranging from 1.83–2.07 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–38°. There are a spread of Ti–O bond distances ranging from 1.89–2.11 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–38°. There are a spread of Ti–O bond distances ranging from 1.87–2.26 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with four SiO4 tetrahedra, a cornercorner with one AlO5 trigonal bipyramid, corners with two equivalent TiO5 trigonal bipyramids, and an edgeedge with one AlO5 trigonal bipyramid. There are a spread of Ti–O bond distances ranging from 1.89–2.25 Å. In the eighth Ti4+ site, Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with two equivalent TiO6 octahedra, corners with three SiO4 tetrahedra, and an edgeedge with one AlO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 29–53°. There are a spread of Ti–O bond distances ranging from 1.82–2.12 Å. Ta5+ is bonded to five O2- atoms to form TaO5 trigonal bipyramids that share corners with four SiO4 tetrahedra. There are a spread of Ta–O bond distances ranging from 1.76–2.06 Å. Al3+ is bonded to five O2- atoms to form distorted AlO5 trigonal bipyramids that share a cornercorner with one TiO6 octahedra, corners with two SiO4 tetrahedra, an edgeedge with one TiO6 octahedra, an edgeedge with one SiO4 tetrahedra, and an edgeedge with one TiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 29°. There are a spread of Al–O bond distances ranging from 1.77–2.07 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 corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 35–52°. There is one shorter (1.65 Å) and three longer (1.66 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Si–O bond distances ranging from 1.64–1.99 Å. In the third 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 38–54°. There is one shorter (1.65 Å) and three 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 four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 36–53°. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three TiO6 octahedra, a cornercorner with one TiO5 trigonal bipyramid, and an edgeedge with one AlO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of Si–O bond distances ranging from 1.61–1.71 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three TiO6 octahedra and a cornercorner with one TiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 34–51°. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one TaO5 trigonal bipyramid, and a cornercorner with one AlO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 46°. There are a spread of Si–O bond distances ranging from 1.60–1.69 Å. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one TiO5 trigonal bipyramid, a cornercorner with one TaO5 trigonal bipyramid, and a cornercorner with one AlO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 55°. There are a spread of Si–O bond distances ranging from 1.59–1.70 Å. In the ninth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two TiO6 octahedra and a cornercorner with one TaO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 31–40°. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. In the tenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two TiO6 octahedra and a cornercorner with one TaO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Si–O bond distances ranging from 1.60–1.68 Å. There are fifty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Ti4+, one Si4+, and one O2- atom. The O–O bond length is 1.54 Å. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Ti4+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Ti4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Si4+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one Ti4+, and one Si4+ atom. In the twenty-sixth O2- site, O2- is bonded in a T-shaped geometry to one Ti4+, one Al3+, and one Si4+ atom. In the twenty-seventh O2- site, O2- is bonded to two Ca2+, one Ti4+, and one Si4+ atom to form distorted edge-sharing OCa2TiSi tetrahedra. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Ti4+, and one Al3+ atom. In the twenty-ninth O2- site, O2- is bonded to one Ca2+, one Ti4+, one Al3+, and one Si4+ atom to form distorted edge-sharing OCaTiAlSi tetrahedra. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+, one Ti4+, and one Si4+ atom. In the thirty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ca2+, one Al3+, and one Si4+ atom. In the thirty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Ti4+, one Al3+, and one Si4+ atom. In the thirty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Ti4+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+, one Ti4+, and one Si4+ atom. In the thirty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Si4+ atom. In the thirty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one Si4+ atom. In the thirty

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Al2Si3(HO3)4 by Materials Project

Na2Al2Si3(HO3)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.58 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.59 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra, an edgeedge with one AlO4 tetrahedra, and an edgeedge with one AlO5 trigonal bipyramid. There are a spread of Na–O bond distances ranging from 2.32–2.46 Å. In the fourth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to one H1+ and six O2- atoms. The Na–H bond length is 2.46 Å. There are a spread of Na–O bond distances ranging from 2.30–2.88 Å. There are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to five O2- atoms to form AlO5 trigonal bipyramids that share a cornercorner with one AlO4 tetrahedra, a cornercorner with one SiHO3 tetrahedra, a cornercorner with one AlO5 trigonal bipyramid, and an edgeedge with one NaO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.77–2.03 Å. In the second Al3+ site, Al3+ is bonded to five O2- atoms to form distorted AlO5 trigonal bipyramids that share a cornercorner with one AlO4 tetrahedra, a cornercorner with one AlO5 trigonal bipyramid, and an edgeedge with one SiHO3 tetrahedra. There are a spread of Al–O bond distances ranging from 1.76–2.12 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form distorted AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra, corners with two AlO5 trigonal bipyramids, and an edgeedge with one NaO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.85 Å. In the fourth Al3+ site, Al3+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.77 Å) and one longer (1.96 Å) Al–O bond length. There are six inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. 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 five O2- atoms to form corner-sharing SiO5 trigonal bipyramids. There are a spread of Si–O bond distances ranging from 1.70–1.84 Å. In the third Si4+ site, Si4+ is bonded to one H1+ and three O2- atoms to form SiHO3 tetrahedra that share a cornercorner with one AlO5 trigonal bipyramid and an edgeedge with one AlO5 trigonal bipyramid. The Si–H bond length is 1.47 Å. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and a cornercorner with one SiO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the fifth Si4+ site, Si4+ is bonded in a water-like geometry to one H1+ and one O2- atom. The Si–H bond length is 1.51 Å. The Si–O bond length is 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 NaO4 tetrahedra, a cornercorner with one AlO4 tetrahedra, and a cornercorner with one SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.70 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Si4+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one Si4+ atom. In the sixth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.09 Å) and one longer (1.44 Å) H–O bond length. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Si4+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Al3+, one Si4+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Al3+, and one O2- atom. The O–O bond length is 1.49 Å. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Al3+, one H1+, and one O2- atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Al3+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Al3+, and one H1+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Si4+, and one O2- atom. The O–O bond length is 1.54 Å. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to two Al3+ and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Si4+, and one H1+ atom. In the fourteenth O2- site, O2- is bonded in a distorted T-shaped geometry to two Al3+ and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Si4+ and one H1+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Al3+, and one O2- atom. The O–O bond length is 1.52 Å. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one O2- atom. In the eighteenth O2- site, O2- is bonded in a water-like geometry to two Si4+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Al3+, and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Si4+, and one O2- atom. The O–O bond length is 1.50 Å. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Al3+ atoms. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Si4+, and one O2- atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Si4+, and one O2- atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Si4+, and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Al4Si6H14O27 by Materials Project

Ba2Al4Si6H14O27 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to two H1+ and eight O2- atoms. There are one shorter (2.53 Å) and one longer (2.75 Å) Ba–H bond lengths. There are a spread of Ba–O bond distances ranging from 2.57–3.30 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to two H1+ and five O2- atoms. There are one shorter (2.69 Å) and one longer (3.07 Å) Ba–H bond lengths. There are a spread of Ba–O bond distances ranging from 2.56–3.15 Å. There are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to five O2- atoms to form distorted AlO5 trigonal bipyramids that share a cornercorner with one SiO4 tetrahedra, an edgeedge with one SiO4 tetrahedra, and an edgeedge with one AlO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.82–1.97 Å. In the second Al3+ site, Al3+ is bonded to five O2- atoms to form AlO5 trigonal bipyramids that share corners with three SiO4 tetrahedra and an edgeedge with one AlO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.78–1.96 Å. In the third Al3+ site, Al3+ is bonded in a 5-coordinate geometry to one H1+ and four O2- atoms. The Al–H bond length is 1.90 Å. There are a spread of Al–O bond distances ranging from 1.79–1.90 Å. In the fourth Al3+ site, Al3+ is bonded to five O2- atoms to form distorted AlO5 trigonal bipyramids that share a cornercorner with one SiO4 tetrahedra and an edgeedge with one SiO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.83–1.97 Å. There are six inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to three H1+ and two O2- atoms to form corner-sharing SiH3O2 trigonal bipyramids. There are a spread of Si–H bond distances ranging from 1.49–1.63 Å. There is one shorter (1.70 Å) and one longer (1.76 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share an edgeedge with one AlO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiH3O2 trigonal bipyramid and corners with two AlO5 trigonal bipyramids. There are a spread of Si–O bond distances ranging from 1.61–1.72 Å. In the fourth Si4+ site, Si4+ is bonded to five O2- atoms to form distorted SiO5 trigonal bipyramids that share an edgeedge with one AlO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.63–1.95 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiH2O2 tetrahedra and corners with two AlO5 trigonal bipyramids. There are a spread of Si–O bond distances ranging from 1.58–1.85 Å. In the sixth Si4+ site, Si4+ is bonded to two H1+ and two O2- atoms to form distorted SiH2O2 tetrahedra that share a cornercorner with one SiO4 tetrahedra and a cornercorner with one AlO5 trigonal bipyramid. Both Si–H bond lengths are 1.48 Å. There is one shorter (1.62 Å) and one longer (1.80 Å) Si–O bond length. There are fourteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to one Ba2+ and one Si4+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one Ba2+ and one O2- atom. The H–O bond length is 1.01 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one Si4+ atom. In the eighth H1+ site, H1+ is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one Ba2+ and one Si4+ atom. In the tenth H1+ site, H1+ is bonded in a distorted single-bond geometry to one Ba2+ and one Si4+ atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the twelfth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.42 Å) H–O bond length. In the thirteenth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.64 Å) H–O bond length. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are twenty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Al3+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Al3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Si4+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and one O2- atom. The O–O bond length is 1.34 Å. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+, one Al3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in an L-shaped geometry to one Al3+ and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Si4+ and one O2- atom. The O–O bond length is 1.35 Å. In the thirteenth O2- site, O2- is bonded in a water-like geometry to one Ba2+, one Si4+, and one H1+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted L-shaped geometry to one Al3+ and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Si4+ and one O2- atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one H1+ atom. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to one H1+ and one O2- atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+, two Si4+, and one H1+ atom. In the twenty-first O2- site, O2- is bonded in a single-bond geometry to one Ba2+ and one H1+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+, one Al3+, and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Si4+ and one H1+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Al3+ and one H1+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one H1+ atom. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Al3+, and one Si4+ atom. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ba2+, one Al3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2Al4Si8H14O31 by Materials Project

(Ca2Al4Si8H13O30)2H2O2 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of one water molecule and one Ca2Al4Si8H13O30 framework. In the Ca2Al4Si8H13O30 framework, there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 2.26–2.37 Å. In the second Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.26–2.52 Å. There are four 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 SiHO3 tetrahedra and a cornercorner with one SiO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.70–1.84 Å. In the second Al3+ site, Al3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Al–O bond distances ranging from 1.76–1.87 Å. In the third Al3+ site, Al3+ is bonded to five O2- atoms to form distorted AlO5 trigonal bipyramids that share edges with two SiHO3 tetrahedra. There are a spread of Al–O bond distances ranging from 1.77–2.15 Å. In the fourth Al3+ site, Al3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Al–O bond distances ranging from 1.71–1.92 Å. There are eight inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.59–1.79 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form distorted SiO4 tetrahedra that share an edgeedge with one AlO5 trigonal bipyramid and an edgeedge with one SiO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.61–1.74 Å. In the third Si4+ site, Si4+ is bonded to one H1+ and three O2- atoms to form corner-sharing SiHO3 tetrahedra. The Si–H bond length is 1.47 Å. There are a spread of Si–O bond distances ranging from 1.60–1.72 Å. In the fourth Si4+ site, Si4+ is bonded to one H1+ and three O2- atoms to form SiHO3 tetrahedra that share a cornercorner with one SiHO3 tetrahedra and an edgeedge with one AlO5 trigonal bipyramid. The Si–H bond length is 1.47 Å. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the fifth Si4+ site, Si4+ is bonded to one H1+ and three O2- atoms to form SiHO3 tetrahedra that share a cornercorner with one AlO4 tetrahedra and a cornercorner with one SiO4 tetrahedra. The Si–H bond length is 1.47 Å. There is two shorter (1.62 Å) and one longer (1.66 Å) Si–O bond length. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the seventh Si4+ site, Si4+ is bonded to five O2- atoms to form distorted SiO5 trigonal bipyramids that share a cornercorner with one AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.65–1.86 Å. In the eighth Si4+ site, Si4+ is bonded to five O2- atoms to form edge-sharing SiO5 trigonal bipyramids. There are a spread of Si–O bond distances ranging from 1.68–1.96 Å. There are thirteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one Si4+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one Si4+ atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one Si4+ atom. In the eighth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.64 Å) H–O bond length. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the thirteenth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.53 Å) H–O bond length. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Si4+ and one H1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Si4+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one Al3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Si4+ and one O2- atom. The O–O bond length is 1.51 Å. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one Al3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in an L-shaped geometry to one Al3+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Si4+, and one H1+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Si4+, and one O2- atom. The O–O bond length is 1.52 Å. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+, one Al3+, and one O2- atom. In the twelfth O2- site, O2- is bonded in an L-shaped geometry to one Al3+ and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Al3+, one Si4+, and one H1+ atom. In the fourteenth O2- site, O2- is bonded in an L-shaped geometry to one Al3+ and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ca2+ and one H1+ atom. 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 an L-shaped geometry to one Al3+ and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Si4+ and one H1+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Al3+ and one H1+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Al3+ and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a bent 120 degrees geometry to one Si4+ and one H1+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Al3+, one Si4+, and one H1+ atom. In the twenty-fourth O2- site, O2- is bonded in a water-like geometry to one Al3+ and one Si4+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ca2+ and one Si4+ atom. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Si4+ and two H1+ atoms. In the twenty-seventh O2- site, O2- is bonded in a water-like geometry to two Si4+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Si4+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Al3+, and one O2- atom. In the thirtieth O2- site, O2- is bonded in a single-bond geometry to one H1+ atom.

36 MATERIALS SCIENCE↗