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DOE OSTI2020

Materials Data on Ca2SiO6 by Materials Project

Ca2SiO6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Ca sites. In the first Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.48 Å. In the second Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.49 Å. In the third Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.58 Å. In the fourth Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.79 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a tetrahedral geometry to four O atoms. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the second Si site, Si is bonded in a tetrahedral geometry to four O atoms. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. There are twelve inequivalent O sites. In the first O site, O is bonded to three Ca and one Si atom to form distorted OCa3Si tetrahedra that share corners with four OCa4 tetrahedra and edges with two OCa3Si tetrahedra. In the second O site, O is bonded in a 1-coordinate geometry to three Ca and one Si atom. In the third O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the fourth O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one Si atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one Si atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Ca and one Si atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Ca and one Si atom. In the ninth O site, O is bonded to three Ca and one Si atom to form distorted OCa3Si tetrahedra that share corners with four OCa4 tetrahedra and edges with two OCa3Si tetrahedra. In the tenth O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to two Ca atoms. In the twelfth O site, O is bonded in a bent 120 degrees geometry to two Ca atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2Si3O11 by Materials Project

(Ca4Si6O19)2(O2)3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional and consists of two trioxidane molecules and one Ca4Si6O19 framework. In the Ca4Si6O19 framework, there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.68 Å. In the second Ca site, Ca is bonded to seven O atoms to form distorted CaO7 hexagonal pyramids that share corners with five SiO4 tetrahedra, edges with two equivalent CaO7 hexagonal pyramids, and an edgeedge with one SiO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.41–2.66 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent CaO7 hexagonal pyramids and corners with two SiO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.65 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO7 hexagonal pyramid and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent CaO7 hexagonal pyramids, corners with two SiO4 tetrahedra, and an edgeedge with one CaO7 hexagonal pyramid. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the second O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the third O site, O is bonded to three Ca and one Si atom to form distorted corner-sharing OCa3Si tetrahedra. In the fourth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the sixth O site, O is bonded to three Ca and one Si atom to form distorted corner-sharing OCa3Si tetrahedra. In the seventh O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the eighth O site, O is bonded in a linear geometry to two equivalent Si atoms. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Ca and one Si atom. In the tenth O site, O is bonded in a single-bond geometry to one Ca atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaSiO3 by Materials Project

CaSiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Im-3 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to twelve equivalent O2- atoms to form CaO12 cuboctahedra that share corners with twelve CaO12 cuboctahedra, faces with six CaO12 cuboctahedra, and faces with eight equivalent SiO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.44–2.66 Å. In the second Ca2+ site, Ca2+ is bonded to twelve equivalent O2- atoms to form CaO12 cuboctahedra that share corners with twelve equivalent CaO12 cuboctahedra, faces with six equivalent CaO12 cuboctahedra, and faces with eight equivalent SiO6 octahedra. All Ca–O bond lengths are 2.55 Å. Si4+ is bonded to six equivalent O2- atoms to form SiO6 octahedra that share corners with six equivalent SiO6 octahedra and faces with eight CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 7°. All Si–O bond lengths are 1.81 Å. O2- is bonded in a 2-coordinate geometry to four Ca2+ and two equivalent Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca5(Si3O11)2 by Materials Project

Ca5(Si3O11)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are five inequivalent Ca sites. In the first Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.94 Å. In the second Ca site, Ca is bonded to seven O atoms to form distorted CaO7 hexagonal pyramids that share corners with four SiO4 tetrahedra and an edgeedge with one SiO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.35–2.49 Å. In the third Ca site, Ca is bonded in a 5-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.85 Å. In the fourth Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.67 Å. In the fifth 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 2.26–2.65 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent CaO7 hexagonal pyramids and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the second Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the third Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the fourth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent CaO7 hexagonal pyramids and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two SiO4 tetrahedra and an edgeedge with one CaO7 hexagonal pyramid. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. There are twenty-two inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Ca and two Si atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the third O site, O is bonded in a bent 120 degrees geometry to two Si atoms. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to two Si atoms. In the fifth O site, O is bonded to three Ca and one Si atom to form a mixture of distorted edge and corner-sharing OCa3Si tetrahedra. In the sixth O site, O is bonded to three Ca and one Si atom to form distorted edge-sharing OCa3Si tetrahedra. In the seventh O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the eighth O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the ninth O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the tenth O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the eleventh O site, O is bonded in a 1-coordinate geometry to three Ca and one Si atom. In the twelfth O site, O is bonded to three Ca and one Si atom to form a mixture of distorted edge and corner-sharing OCa3Si tetrahedra. In the thirteenth O site, O is bonded in a 3-coordinate geometry to one Ca and two Si atoms. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fifteenth O site, O is bonded in a linear geometry to two Si atoms. In the sixteenth O site, O is bonded in a single-bond geometry to one Ca atom. In the seventeenth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Si atom. In the eighteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and one Si atom. In the nineteenth O site, O is bonded in a single-bond geometry to one Ca atom. In the twentieth O site, O is bonded in a bent 150 degrees geometry to one Ca and one O atom. The O–O bond length is 1.23 Å. In the twenty-first O site, O is bonded in a single-bond geometry to one Ca atom. In the twenty-second O site, O is bonded in a water-like geometry to one Ca and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca5(SiO3)6 by Materials Project

Ca5(SiO3)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Ca sites. In the first Ca site, Ca is bonded to seven O atoms to form distorted CaO7 pentagonal bipyramids that share corners with five SiO4 tetrahedra, edges with two equivalent CaO7 pentagonal bipyramids, and an edgeedge with one SiO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.31–2.66 Å. In the second Ca site, Ca is bonded to seven O atoms to form distorted CaO7 pentagonal bipyramids that share corners with five SiO4 tetrahedra, edges with two equivalent CaO7 pentagonal bipyramids, and an edgeedge with one SiO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.31–2.68 Å. In the third 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 2.34–2.62 Å. In the fourth Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.65 Å. In the fifth Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.67 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 a cornercorner with one CaO7 pentagonal bipyramid and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO7 pentagonal bipyramid and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent CaO7 pentagonal bipyramids and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent CaO7 pentagonal bipyramids and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent CaO7 pentagonal bipyramids, corners with two SiO4 tetrahedra, and an edgeedge with one CaO7 pentagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.60–1.68 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent CaO7 pentagonal bipyramids, corners with two SiO4 tetrahedra, and an edgeedge with one CaO7 pentagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. There are eighteen inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Si atom. In the second O site, O is bonded in a 3-coordinate geometry to two Ca and one Si atom. In the third O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the fourth O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the fifth O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the sixth O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the seventh O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the eighth O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the ninth O site, O is bonded in a distorted linear geometry to one Ca and one Si atom. In the tenth O site, O is bonded in a distorted linear geometry to one Ca and one Si atom. In the eleventh O site, O is bonded in a 2-coordinate geometry to one Ca and two Si atoms. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to two Si atoms. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fourteenth O site, O is bonded in a 2-coordinate geometry to one Ca and two Si atoms. In the fifteenth O site, O is bonded in a 3-coordinate geometry to one Ca and two Si atoms. In the sixteenth O site, O is bonded in a 3-coordinate geometry to one Ca and two Si atoms. In the seventeenth O site, O is bonded to three Ca and one Si atom to form distorted edge-sharing OCa3Si tetrahedra. In the eighteenth O site, O is bonded to three Ca and one Si atom to form distorted edge-sharing OCa3Si tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2Si3O11 by Materials Project

(Ca4Si6O19)2(O2)3 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional and consists of eight water dihydrate molecules and one Ca4Si6O19 framework. In the Ca4Si6O19 framework, there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to seven O atoms to form distorted CaO7 hexagonal pyramids that share corners with five SiO4 tetrahedra, edges with two equivalent CaO7 hexagonal pyramids, and an edgeedge with one SiO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.39–2.65 Å. In the second Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.63 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent CaO7 hexagonal pyramids, corners with two SiO4 tetrahedra, and an edgeedge with one CaO7 hexagonal pyramid. There is three shorter (1.63 Å) and one longer (1.65 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO7 hexagonal pyramid and corners with three SiO4 tetrahedra. There is one shorter (1.60 Å) and three longer (1.64 Å) Si–O bond length. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent CaO7 hexagonal pyramids and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a linear geometry to two equivalent Si atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and one Si atom. In the sixth O site, O is bonded to three Ca and one Si atom to form distorted corner-sharing OCa3Si tetrahedra. In the seventh O site, O is bonded in a single-bond geometry to one Ca atom. In the eighth O site, O is bonded to three Ca and one Si atom to form distorted corner-sharing OCa3Si tetrahedra. In the ninth O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the tenth O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom.

36 MATERIALS SCIENCE↗