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DOE OSTI2020

Materials Data on Ca2Al3Si3HO13 by Materials Project

Ca2Al2Al(SiO4)(Si2O7)O(OH) crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.84 Å. In the second Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.26–2.93 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.79–2.12 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with three AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–2.00 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 six AlO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Si–O bond distances ranging from 1.64–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–55°. There is one shorter (1.61 Å) and three longer (1.64 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 AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of Si–O bond distances ranging from 1.59–1.67 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Al3+ and one H1+ atom. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Ca2+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+, one Al3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Al3+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Al3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two equivalent Al3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, two equivalent Al3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaAlSiHO5 by Materials Project

CaAlSiO4OH is Esseneite-derived structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.54 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four equivalent SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–2.09 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 40–57°. There are a spread of Si–O bond distances ranging from 1.63–1.70 Å. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.51 Å) H–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, two equivalent Al3+, and one H1+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two equivalent Al3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+, one Si4+, and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaAl4Si2(HO6)2 by Materials Project

CaAl4Si2O10(OH)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six AlO4 tetrahedra and corners with six SiO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.43–2.52 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 corners with two AlO6 octahedra, corners with three equivalent CaO6 octahedra, and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–64°. 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 six O2- atoms to form AlO6 octahedra that share corners with two AlO4 tetrahedra, corners with two SiO4 tetrahedra, and edges with three equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–1.97 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two AlO4 tetrahedra, corners with two SiO4 tetrahedra, and edges with three equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–2.01 Å. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two AlO6 octahedra, corners with three equivalent CaO6 octahedra, and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–64°. There are a spread of Al–O bond distances ranging from 1.74–1.79 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO6 octahedra, corners with three equivalent CaO6 octahedra, and corners with three equivalent AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–61°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO6 octahedra, corners with three equivalent CaO6 octahedra, and corners with three equivalent AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–61°. There is one shorter (1.64 Å) and three longer (1.65 Å) Si–O bond length. There are two 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 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Al3+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Al3+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar 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 Ca2+, one Al3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Al3+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Al3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Al3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaAl2Si2(H2O5)2 by Materials Project

CaAl2Si2(H2O5)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with four AlO6 octahedra and corners with six SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–65°. There are a spread of Ca–O bond distances ranging from 2.37–2.51 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with four SiO4 tetrahedra, and edges with two equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 64–65°. There are a spread of Al–O bond distances ranging from 1.90–2.02 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with four SiO4 tetrahedra, and edges with two equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 62–63°. There are a spread of Al–O bond distances ranging from 1.90–1.98 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent CaO6 octahedra, corners with four AlO6 octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–68°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent CaO6 octahedra, corners with four AlO6 octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–67°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.58 Å) H–O bond length. 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 distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 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. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Al3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one Ca2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Al3+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded to two equivalent Al3+ and two H1+ atoms to form distorted corner-sharing OAl2H2 tetrahedra. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Al3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Al3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Al3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaAl2Si2(H2O5)2 by Materials Project

CaAl2Si2(H2O5)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with four AlO6 octahedra and corners with six SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 63–64°. There are a spread of Ca–O bond distances ranging from 2.40–2.51 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with four SiO4 tetrahedra, and edges with two equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Al–O bond distances ranging from 1.89–1.97 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with four SiO4 tetrahedra, and edges with two equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Al–O bond distances ranging from 1.90–2.00 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent CaO6 octahedra, corners with four AlO6 octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–67°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent CaO6 octahedra, corners with four AlO6 octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–68°. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. There are four 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 0.97 Å. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.60 Å) H–O bond length. 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 1.00 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Al3+ and two H1+ atoms to form distorted corner-sharing OAl2H2 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Al3+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Al3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Al3+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Al3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaAl2Si(HO2)4 by Materials Project

CaAl2Si(HO2)4 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.41 Å) and four longer (2.56 Å) Ca–O bond lengths. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There is four shorter (1.89 Å) and two longer (1.98 Å) Al–O bond length. Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with four equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 45°. All Si–O bond lengths are 1.65 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, two equivalent Al3+, and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca6Al6Si3(HO12)2 by Materials Project

Ca6Al6Si3(HO12)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Ca sites. In the first Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share a cornercorner with one SiO4 tetrahedra, corners with five AlO4 tetrahedra, and edges with three CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.36–2.56 Å. In the second Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with three AlO4 tetrahedra, corners with three SiO4 tetrahedra, and edges with two CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.31–2.55 Å. In the third Ca site, Ca is bonded to six O atoms to form distorted CaO6 octahedra that share a cornercorner with one SiO4 tetrahedra, corners with five AlO4 tetrahedra, and edges with two CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.33–2.59 Å. In the fourth Ca site, Ca is bonded to six O atoms to form distorted CaO6 octahedra that share corners with two SiO4 tetrahedra, corners with four AlO4 tetrahedra, and edges with two CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.33–2.61 Å. In the fifth Ca site, Ca is bonded to six O atoms to form distorted CaO6 octahedra that share corners with three AlO4 tetrahedra, corners with three SiO4 tetrahedra, and edges with two CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.34–2.62 Å. In the sixth Ca site, Ca is bonded to six O atoms to form distorted CaO6 octahedra that share corners with two SiO4 tetrahedra, corners with four AlO4 tetrahedra, and edges with two CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.34–2.64 Å. In the seventh Ca site, Ca is bonded to six O atoms to form distorted CaO6 octahedra that share corners with two SiO4 tetrahedra, corners with four AlO4 tetrahedra, and edges with two CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.29–2.60 Å. In the eighth Ca site, Ca is bonded in a 6-coordinate geometry to one H and six O atoms. The Ca–H bond length is 2.61 Å. There are a spread of Ca–O bond distances ranging from 2.25–2.52 Å. In the ninth Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with three AlO4 tetrahedra, corners with three SiO4 tetrahedra, and edges with three CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.30–2.54 Å. In the tenth Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.26–2.50 Å. In the eleventh Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with two SiO4 tetrahedra, corners with four AlO4 tetrahedra, and edges with three CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.32–2.53 Å. In the twelfth Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share a cornercorner with one SiO4 tetrahedra, corners with five AlO4 tetrahedra, and edges with three CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.32–2.59 Å. There are twelve inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four CaO6 octahedra, corners with two AlO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–69°. There are a spread of Al–O bond distances ranging from 1.75–1.81 Å. In the second Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four CaO6 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with three AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 63–70°. There are a spread of Al–O bond distances ranging from 1.75–1.81 Å. In the third Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with three CaO6 octahedra, corners with two AlO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 65–67°. There are a spread of Al–O bond distances ranging from 1.73–1.81 Å. In the fourth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with three CaO6 octahedra, corners with two AlO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 66–69°. There is two shorter (1.75 Å) and two longer (1.80 Å) Al–O bond length. In the fifth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with three CaO6 octahedra and corners with four AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 63–67°. There is one shorter (1.76 Å) and three longer (1.77 Å) Al–O bond length. In the sixth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with three CaO6 octahedra, corners with two AlO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–73°. There are a spread of Al–O bond distances ranging from 1.74–1.80 Å. In the seventh Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with three CaO6 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with three AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–65°. There are a spread of Al–O bond distances ranging from 1.74–1.81 Å. In the eighth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with three CaO6 octahedra, a cornercorner with one AlO4 tetrahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 65–74°. There are a spread of Al–O bond distances ranging from 1.74–1.80 Å. In the ninth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with three CaO6 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with three AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 63–67°. There are a spread of Al–O bond distances ranging from 1.75–1.80 Å. In the tenth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with three CaO6 octahedra, corners with two AlO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 66–72°. There are a spread of Al–O bond distances ranging from 1.74–1.81 Å. In the eleventh Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four CaO6 octahedra, a cornercorner with one AlO4 tetrahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 67–74°. There are a spread of Al–O bond distances ranging from 1.73–1.80 Å. In the twelfth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four CaO6 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with three AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 66–69°. There are a spread of Al–O bond distances ranging from 1.74–1.81 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 four CaO6 octahedra and corners with four AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 63–65°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three CaO6 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with three AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 66–71°. There are a spread of Si–O bond distances ranging from 1.63–1.69 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three CaO6 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with three AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 63–68°. There are a spread of Si–O bond distances ranging from 1.63–1.69 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three CaO6 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with three AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 66–70°. There are a spread of Si–O bond distances ranging from 1.63–1.69 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four CaO6 octahedra and corners with four AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 63–66°. There is one shorter (1.64 Å) and three longer (1.65 Å) Si–O bond length. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three CaO6 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with three AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 63–68°. There are a spread of Si–O bond distances ranging from 1.63–1.69 Å. There are four inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the second H site, H is bonded in a single-bond geometry to one Ca and one O atom. The H–O bond length is 0.97 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. There are forty-eight inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Al, and one Si atom. In the second O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Al, and one Si atom. In the third O site, O is bonded in a trigonal non-coplanar geometry to three Ca atoms. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to three Ca atoms. In the fifth O site, O is bonded in a 3-coordinate geometry to one Ca, one Al, and one Si atom. In the sixth O site, O is bonded in a trigonal planar geometry to one Ca and two Al atoms. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Al, and one Si atom. In the eighth O site, O is bonded in a trigonal planar geometry to one Ca and two Al atoms. In the ninth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Al, and one Si atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Al, and one Si atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to three Ca and one H atom. In the twelfth O site, O is bonded in a trigonal planar geometry to one Ca and two Al atoms. In the thirteenth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Al, and one Si atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to three Ca and one H atom. In the fifteenth O site, O is bonded in a trigonal non-coplanar geometry to three Ca atoms. In the sixteenth O site, O is bonded in a trigonal non-coplanar geometry to three Ca atoms. In the seventeenth O site, O is bonded in a trigonal planar geometry to one Ca and two Al atoms. In the eighteenth O site, O is bonded in a 3-coordinate geometry to one Ca, one Al, and one Si atom. In the nineteenth O site, O is bonded in a 3-coordinate geometry to one Ca and two Si atoms. In the twentieth O site, O is bonded in a trigonal planar geometry to one Ca and two Al atoms. In the twenty-first O site, O is bonded in a trigonal planar geometry to one Ca and two Al atoms. In the twenty-second O site, O is bonded in a trigonal planar geometry to one Ca and two Al atoms. In the twenty-third O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Al, and one Si atom. In the twenty-fourth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Al, and one Si atom. In the twenty-fifth O site, O is bonded in a distorted single-bo

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2Al2Si(HO4)2 by Materials Project

Ca2Al2Si(HO4)2 crystallizes in the orthorhombic Aea2 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two equivalent SiO4 tetrahedra, corners with four AlO4 tetrahedra, and edges with three CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.31–2.53 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with two equivalent SiO4 tetrahedra, corners with four AlO4 tetrahedra, and edges with three CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.31–2.56 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four CaO6 octahedra, corners with two equivalent AlO4 tetrahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 66–70°. There is two shorter (1.76 Å) and two longer (1.80 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four CaO6 octahedra, corners with two equivalent AlO4 tetrahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–70°. There is two shorter (1.76 Å) and two longer (1.79 Å) Al–O bond length. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four CaO6 octahedra and corners with four AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 63–66°. All Si–O bond lengths are 1.65 Å. There are two 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 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ca2+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Al3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar 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 three Ca2+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Al3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Al3+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Al3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2Al4Si4H18O25 by Materials Project

(Ca4Al8Si8H33O49)2(H2)2H2O2 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of two hydrogen molecules, one water molecule, and one Ca4Al8Si8H33O49 framework. In the Ca4Al8Si8H33O49 framework, there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to one H1+ and seven O2- atoms. The Ca–H bond length is 2.60 Å. There are a spread of Ca–O bond distances ranging from 2.24–2.91 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to one H1+ and five O2- atoms. The Ca–H bond length is 2.67 Å. There are a spread of Ca–O bond distances ranging from 2.22–2.64 Å. In the third 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 2.21–2.72 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.16–2.69 Å. There are eight inequivalent Al3+ sites. In the first 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 1.76–1.82 Å. In the second Al3+ site, Al3+ is bonded to five O2- atoms to form distorted AlO5 trigonal bipyramids that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.76–2.18 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.93 Å. In the fourth 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 1.75–1.82 Å. In the fifth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.71–1.94 Å. In the sixth Al3+ site, Al3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Al–O bond distances ranging from 1.79–1.83 Å. In the seventh Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.78 Å. In the eighth Al3+ site, Al3+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Al–O bond distances ranging from 1.83–2.36 Å. There are eight 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 a cornercorner with one AlO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.63–1.67 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 a cornercorner 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 corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.74 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 a cornercorner with one AlO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.60–1.70 Å. In the fifth 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 1.63–1.75 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO4 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 four O2- atoms to form SiO4 tetrahedra that share corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.68 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 a cornercorner with one AlO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.60–1.69 Å. There are thirty-three 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 0.99 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.09 Å) and one longer (1.40 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.66 Å) H–O bond length. In the fifth 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 sixth H1+ site, H1+ is bonded in a bent 150 degrees geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.43 Å) H–O bond length. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one Ca2+ atom. In the eighth H1+ site, H1+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.48 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 0.98 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one Ca2+ and one O2- atom. The H–O bond length is 0.98 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the thirteenth 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 fourteenth 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 fifteenth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.45 Å) H–O bond length. In the sixteenth 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 seventeenth H1+ site, H1+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (0.98 Å) and one longer (1.66 Å) H–O bond length. In the eighteenth H1+ site, H1+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.62 Å) H–O bond length. In the nineteenth 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 twentieth 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 twenty-first 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 twenty-second 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 twenty-third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.59 Å) H–O bond length. In the twenty-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 twenty-fifth 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 twenty-sixth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.62 Å) H–O bond length. In the twenty-seventh 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 twenty-eighth 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 twenty-ninth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the thirtieth 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 thirty-first 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 thirty-second 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 thirty-third 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 forty-nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two H1+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Al3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Al3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Al3+ and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Al3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, 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 a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ 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 a distorted bent 150 degrees geometry to one Ca2+, one Al3+, and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a single-bond geometry to one H1+ and one O2- atom. The O–O bond length is 1.48 Å. In the nineteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a water-like geometry to one Ca2+ and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Al3+, and one H1+ atom. In the twenty-second O2- site, O2- is bonded in a distorted water-like geometry to two Ca2+ and two H1+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Al3+, and one H1+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one H1+, and one O2- atom. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Al3+ and two H1+ atoms. In the twenty-ninth O2- site, O2- is bonded in an L-shaped geometry to one Al3+ and one Si4+ atom. In the thirtieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Si4+ and one H1+ atom. In the thirty-first O2- site, O2- is bonded in a distorted bent 120 degrees geom

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2Al4Si4H18O25 by Materials Project

(Ca2Al4Si4H17O25)2H2 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of one hydrogen molecule and one Ca2Al4Si4H17O25 framework. In the Ca2Al4Si4H17O25 framework, there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to one H1+ and five O2- atoms. The Ca–H bond length is 2.48 Å. There are a spread of Ca–O bond distances ranging from 2.29–2.81 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to one H1+ and five O2- atoms. The Ca–H bond length is 2.51 Å. There are a spread of Ca–O bond distances ranging from 2.21–2.43 Å. In the third Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.23–2.89 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.98 Å. There are eight inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to five O2- atoms to form AlO5 trigonal bipyramids that share corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–2.09 Å. In the second 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 1.75–1.78 Å. In the third 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 1.74–1.79 Å. In the fourth Al3+ site, Al3+ is bonded to five O2- atoms to form distorted AlO5 trigonal bipyramids that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.77–2.30 Å. In the fifth Al3+ site, Al3+ is bonded to four O2- atoms to form distorted AlO4 tetrahedra that share corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.70–2.02 Å. In the sixth Al3+ site, Al3+ is bonded in a 6-coordinate geometry to four O2- atoms. There are a spread of Al–O bond distances ranging from 1.78–1.96 Å. In the seventh Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share 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 SiO4 tetrahedra. There is three shorter (1.76 Å) and one longer (1.78 Å) Al–O bond length. There are eight inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three AlO4 tetrahedra and a cornercorner with one AlO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.62–1.65 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 AlO5 trigonal bipyramids. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two AlO5 trigonal bipyramids. There are a spread of Si–O bond distances ranging from 1.59–1.79 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 a cornercorner with one AlO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.75 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 a cornercorner with one AlO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. 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 1.66–1.76 Å. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. There are thirty-four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.71 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 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 single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth 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 seventh 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 eighth 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 ninth 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 tenth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.57 Å) H–O bond length. In the eleventh H1+ site, H1+ is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one O2- atom. The H–O bond length is 1.61 Å. In the twelfth 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 thirteenth 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 fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one H1+ atom. The H–H bond length is 0.77 Å. In the fifteenth 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 sixteenth 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 seventeenth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.63 Å) H–O bond length. In the eighteenth H1+ site, H1+ is bonded in a distorted water-like geometry to one Ca2+ and one H1+ atom. In the nineteenth 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 twentieth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. In the twenty-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 twenty-second 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 twenty-third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the twenty-fourth H1+ site, H1+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.58 Å) H–O bond length. In the twenty-fifth 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 twenty-sixth 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 twenty-seventh 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 twenty-eighth 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 twenty-ninth 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 thirtieth 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 thirty-first 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 thirty-second 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 thirty-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 thirty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are fifty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Al3+, one Si4+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Si4+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. 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 distorted water-like geometry to one Ca2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+ and two Si4+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Al3+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Al3+, one Si4+, and one H1+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Al3+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ 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 a distorted trigonal planar geometry to one Ca2+, one Al3+, and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and three H1+ atoms. In the nineteenth O2- site, O2- is bonded in a linear geometry to one Al3+ and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a single-bond geometry to one Ca2+, one H1+, and one O2- atom. The O–O bond length is 1.48 Å. In the twenty-second O2- site, O2- is bonded in a water-like geometry to one Ca2+ and two H1+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the twenty-fourth O2- site, O2- is bonded in a single-bond geometry to one Ca2+, one H1+, and one O2- atom. The O–O bond length is 1.36 Å. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Al3+, one Si4+, and one H1+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+, one H1+, and one O2- atom. The O–O bond length is 1.49 Å. In the twenty-eighth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one O2- atom. In the thirtieth O2- site, O2- is bonded in a 1-coordinate geometry to one Al3+, one Si4+, and one H1+ atom. In the thirty-first O2- site, O2- is bonded in a 2-c

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaAl2Si2(H2O5)2 by Materials Project

CaAl2Si2O7(OH)2H2O crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional and consists of four water molecules and one CaAl2Si2O7(OH)2 framework. In the CaAl2Si2O7(OH)2 framework, Ca2+ is bonded to five O2- atoms to form distorted CaO5 trigonal bipyramids that share corners with four equivalent AlO6 octahedra and corners with six equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are four shorter (2.37 Å) and one longer (2.57 Å) Ca–O bond lengths. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent CaO5 trigonal bipyramids, edges with two equivalent AlO6 octahedra, and edges with two equivalent SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.91–2.05 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra, corners with three equivalent CaO5 trigonal bipyramids, and edges with two equivalent AlO6 octahedra. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Al3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Al3+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaAl2Si4(H2O7)2 by Materials Project

CaAl2Si4(HO7)2H2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of four hydrogen molecules and one CaAl2Si4(HO7)2 framework. In the CaAl2Si4(HO7)2 framework, Ca2+ is bonded to six O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with four SiO4 tetrahedra and edges with two equivalent AlO4 tetrahedra. There are two shorter (2.38 Å) and four longer (2.40 Å) Ca–O bond lengths. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra and an edgeedge with one CaO6 pentagonal pyramid. There are a spread of Al–O bond distances ranging from 1.72–1.79 Å. There are two 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 CaO6 pentagonal pyramid, corners with two equivalent AlO4 tetrahedra, and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CaO6 pentagonal pyramid, corners with two equivalent AlO4 tetrahedra, and corners with two SiO4 tetrahedra. There is one shorter (1.61 Å) and three longer (1.64 Å) Si–O bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+ and one H1+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. 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 3-coordinate geometry to one Ca2+, one Al3+, and one Si4+ atom. 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 bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaAl2Si3H6O13 by Materials Project

CaAl2Si3H6O13 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Ca2+ is bonded to seven O2- atoms to form distorted CaO7 pentagonal bipyramids that share corners with two AlO4 tetrahedra, corners with two equivalent SiO4 tetrahedra, an edgeedge with one AlO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.33–2.66 Å. There are two 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 CaO7 pentagonal bipyramid, corners with four SiO4 tetrahedra, and an edgeedge with one CaO7 pentagonal bipyramid. There are a spread of Al–O bond distances ranging from 1.75–1.78 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one CaO7 pentagonal bipyramid and corners with four SiO4 tetrahedra. There is three shorter (1.76 Å) and one longer (1.77 Å) Al–O bond length. 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 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 second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent CaO7 pentagonal bipyramids, a cornercorner with one SiO4 tetrahedra, and corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra, corners with three AlO4 tetrahedra, and an edgeedge with one CaO7 pentagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are six 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 0.99 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 single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the sixth 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 thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Al3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to 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 2-coordinate geometry to one Ca2+, one Al3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Al3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Al3+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Al3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two H1+ atoms. In the twelfth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaAl2Si2(H2O5)2 by Materials Project

CaAl2Si2(H2O5)2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with four equivalent AlO6 octahedra and corners with six equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Ca–O bond distances ranging from 2.39–2.56 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with four equivalent SiO4 tetrahedra, and edges with two equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Al–O bond distances ranging from 1.88–1.98 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent CaO6 octahedra, corners with four equivalent AlO6 octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–69°. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. There are two 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 0.99 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. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Al3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Al3+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two equivalent H1+ atoms.

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↗
DOE OSTI2020

Materials Data on Ca2Al2Si(HO4)2 by Materials Project

Ca2Al2Si(HO4)2 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two equivalent SiO4 tetrahedra, corners with four equivalent AlO4 tetrahedra, and edges with three equivalent CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.31–2.53 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent CaO6 octahedra, corners with two equivalent AlO4 tetrahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 67–69°. There is two shorter (1.76 Å) and two longer (1.79 Å) Al–O bond length. Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with four equivalent CaO6 octahedra and corners with four equivalent AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. All Si–O bond lengths are 1.65 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ca2+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two equivalent Al3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Al3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaAl2Si6(HO4)4 by Materials Project

CaAl2Si6O16(H2)2 crystallizes in the monoclinic Pc space group. The structure is three-dimensional and consists of eight hydrogen molecules and one CaAl2Si6O16 framework. In the CaAl2Si6O16 framework, Ca2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.43 Å. There are two inequivalent Al3+ sites. In the first 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. In the second 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 1.72–1.82 Å. There are six 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 1.62–1.65 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 1.60–1.64 Å. 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 SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.65 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 1.60–1.65 Å. In the fifth 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 1.62–1.64 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 1.61–1.64 Å. There are sixteen 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 bent 150 degrees geometry to 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 two Si4+ atoms. 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 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 a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one Al3+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, 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 bent 150 degrees geometry to two Si4+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Al3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaAl2Si2HO9 by Materials Project

(CaAl2Si2O9)2H2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional and consists of four hydrogen molecules and one CaAl2Si2O9 framework. In the CaAl2Si2O9 framework, Ca is bonded in a 5-coordinate geometry to five O atoms. There are four shorter (2.39 Å) and one longer (2.50 Å) Ca–O bond lengths. Al is bonded to six O atoms to form AlO6 octahedra that share corners with four equivalent SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.97 Å. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four equivalent AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–62°. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. There are four inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two equivalent Al atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to one Ca and two equivalent Si atoms. In the third O site, O is bonded in a 3-coordinate geometry to two equivalent Al and one Si atom. In the fourth O site, O is bonded in a trigonal planar geometry to one Ca, one Al, and one Si atom.

36 MATERIALS SCIENCE↗