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DOE OSTI2020

Materials Data on Ca2SiO4F by Materials Project

Ca2SiO4F crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to six O and two equivalent F atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.70 Å. There are one shorter (2.27 Å) and one longer (2.33 Å) Ca–F bond lengths. In the second Ca site, Ca is bonded in a 7-coordinate geometry to six O and two equivalent F atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.95 Å. There are one shorter (2.37 Å) and one longer (2.50 Å) Ca–F bond lengths. Si is bonded in a tetrahedral geometry to four O atoms. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. There are four inequivalent O sites. In the first O site, O is bonded to three Ca and one Si atom to form distorted OCa3Si trigonal pyramids that share corners with four equivalent FCa4 tetrahedra, an edgeedge with one FCa4 tetrahedra, and an edgeedge with one OCa3Si trigonal pyramid. 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 in a distorted single-bond geometry to four Ca and one Si atom. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ca and one Si atom. F is bonded to four Ca atoms to form distorted FCa4 tetrahedra that share corners with two equivalent FCa4 tetrahedra, corners with four equivalent OCa3Si trigonal pyramids, an edgeedge with one FCa4 tetrahedra, and an edgeedge with one OCa3Si trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca8Si4(O5F)3 by Materials Project

Ca8Si4(O5F)3 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are eight 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 three SiO4 tetrahedra, edges with two equivalent CaO5F octahedra, and edges with two SiO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.36–2.65 Å. In the second Ca site, Ca is bonded in a 7-coordinate geometry to six O and one F atom. There are a spread of Ca–O bond distances ranging from 2.37–2.67 Å. The Ca–F bond length is 2.31 Å. In the third Ca site, Ca is bonded to five O and one F atom to form CaO5F octahedra that share corners with five SiO4 tetrahedra and edges with two equivalent CaO7 hexagonal pyramids. There are a spread of Ca–O bond distances ranging from 2.31–2.43 Å. The Ca–F bond length is 2.40 Å. In the fourth Ca site, Ca is bonded to five O and one F atom to form CaO5F octahedra that share corners with five SiO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.33–2.44 Å. The Ca–F bond length is 2.37 Å. In the fifth Ca site, Ca is bonded in a 8-coordinate geometry to six O and two F atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.91 Å. There are one shorter (2.38 Å) and one longer (2.41 Å) Ca–F bond lengths. In the sixth Ca site, Ca is bonded in a 8-coordinate geometry to six O and two F atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.89 Å. There are one shorter (2.34 Å) and one longer (2.38 Å) Ca–F bond lengths. In the seventh Ca site, Ca is bonded in a 6-coordinate geometry to four O and three F atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.84 Å. There are a spread of Ca–F bond distances ranging from 2.35–2.42 Å. In the eighth Ca site, Ca is bonded in a 6-coordinate geometry to five O and two F atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.89 Å. There are one shorter (2.35 Å) and one longer (2.41 Å) Ca–F bond lengths. There are four 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 hexagonal pyramid, corners with two CaO5F octahedra, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one CaO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 33–48°. There are a spread of Si–O bond distances ranging from 1.63–1.69 Å. 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, corners with two CaO5F octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–46°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three CaO5F octahedra, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one CaO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 42–62°. 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 a cornercorner with one CaO7 hexagonal pyramid, corners with three CaO5F octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–63°. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to two Ca and two Si atoms. In the second O site, O is bonded in a distorted bent 150 degrees geometry to two Ca and two Si atoms. 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 1-coordinate geometry to three Ca and one Si atom. In the seventh O site, O is bonded to three Ca and one Si atom to form distorted OCa3Si trigonal pyramids that share a cornercorner with one OCa4 tetrahedra, corners with four FCa4 tetrahedra, and an edgeedge with one FCa4 tetrahedra. In the eighth O site, O is bonded to three Ca and one Si atom to form distorted OCa3Si trigonal pyramids that share corners with three OCa3Si tetrahedra, corners with three FCa4 tetrahedra, an edgeedge with one OCa3Si tetrahedra, and an edgeedge with one FCa4 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. In the eleventh O site, O is bonded in a 4-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 distorted OCa3Si tetrahedra that share a cornercorner with one OCa4 tetrahedra, corners with four FCa4 tetrahedra, a cornercorner with one OCa3Si trigonal pyramid, and an edgeedge with one OCa3Si trigonal pyramid. In the thirteenth O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the fourteenth O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the fifteenth O site, O is bonded to four Ca atoms to form OCa4 tetrahedra that share a cornercorner with one OCa3Si tetrahedra, corners with two equivalent FCa4 tetrahedra, corners with three OCa3Si trigonal pyramids, and edges with two FCa4 tetrahedra. There are three inequivalent F sites. In the first F site, F is bonded to four Ca atoms to form FCa4 tetrahedra that share corners with three OCa3Si tetrahedra, corners with two equivalent OCa3Si trigonal pyramids, edges with two FCa4 tetrahedra, and an edgeedge with one OCa3Si trigonal pyramid. In the second F site, F is bonded to four Ca atoms to form FCa4 tetrahedra that share a cornercorner with one OCa3Si tetrahedra, corners with two equivalent FCa4 tetrahedra, corners with two equivalent OCa3Si trigonal pyramids, an edgeedge with one OCa4 tetrahedra, an edgeedge with one FCa4 tetrahedra, and an edgeedge with one OCa3Si trigonal pyramid. In the third F site, F is bonded to four Ca atoms to form FCa4 tetrahedra that share corners with two equivalent OCa3Si tetrahedra, corners with two equivalent FCa4 tetrahedra, corners with three OCa3Si trigonal pyramids, an edgeedge with one OCa4 tetrahedra, and an edgeedge with one FCa4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca13Si10(O17F5)2 by Materials Project

Ca13Si10(O17F5)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Ca13Si10(O17F5)2 sheet oriented in the (0, 0, 1) direction. there are seven inequivalent Ca sites. In the first Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with six SiO4 tetrahedra. There are two shorter (2.39 Å) and four longer (2.40 Å) Ca–O bond lengths. In the second Ca site, Ca is bonded in a 8-coordinate geometry to four O and four F atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.68 Å. There are a spread of Ca–F bond distances ranging from 2.35–2.43 Å. In the third Ca site, Ca is bonded in a 8-coordinate geometry to four O and four F atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.72 Å. There are a spread of Ca–F bond distances ranging from 2.34–2.42 Å. In the fourth Ca site, Ca is bonded in a 8-coordinate geometry to four O and four F atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.69 Å. There are a spread of Ca–F bond distances ranging from 2.34–2.43 Å. In the fifth Ca site, Ca is bonded in a 8-coordinate geometry to five O and three F atoms. There are a spread of Ca–O bond distances ranging from 2.35–3.05 Å. There are a spread of Ca–F bond distances ranging from 2.24–2.69 Å. In the sixth Ca site, Ca is bonded in a 8-coordinate geometry to five O and three F atoms. There are a spread of Ca–O bond distances ranging from 2.35–3.02 Å. There are a spread of Ca–F bond distances ranging from 2.24–2.69 Å. In the seventh Ca site, Ca is bonded in a 8-coordinate geometry to five O and three F atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.91 Å. There are a spread of Ca–F bond distances ranging from 2.23–2.67 Å. There are five inequivalent Si sites. In the first 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 1.59–1.67 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. 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 a cornercorner with one CaO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the fifth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.61 Å) and three longer (1.65 Å) Si–O bond length. There are seventeen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Si atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two Si atoms. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two Si atoms. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two Si atoms. In the fifth O site, O is bonded in a 2-coordinate geometry to one Ca and two Si atoms. In the sixth O site, O is bonded in a 2-coordinate geometry to one Ca and two Si atoms. In the seventh O site, O is bonded in a 2-coordinate geometry to one Ca and two Si atoms. 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 distorted rectangular see-saw-like 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 distorted OCa3Si trigonal pyramids that share corners with two equivalent FCa6 octahedra, corners with three OCa3Si trigonal pyramids, corners with four FCa4 trigonal pyramids, an edgeedge with one FCa4 trigonal pyramid, and edges with two OCa3Si trigonal pyramids. The corner-sharing octahedra tilt angles range from 43–51°. In the thirteenth O site, O is bonded to three Ca and one Si atom to form distorted OCa3Si trigonal pyramids that share corners with two equivalent FCa6 octahedra, corners with three OCa3Si trigonal pyramids, corners with four FCa4 trigonal pyramids, an edgeedge with one FCa4 trigonal pyramid, and edges with two OCa3Si trigonal pyramids. The corner-sharing octahedra tilt angles range from 43–50°. In the fourteenth O site, O is bonded to three Ca and one Si atom to form distorted OCa3Si trigonal pyramids that share corners with two equivalent FCa6 octahedra, corners with three OCa3Si trigonal pyramids, corners with four FCa4 trigonal pyramids, an edgeedge with one FCa4 trigonal pyramid, and edges with two OCa3Si trigonal pyramids. The corner-sharing octahedra tilt angles range from 43–51°. In the fifteenth O site, O is bonded in a distorted single-bond geometry to one Ca atom. In the sixteenth O site, O is bonded in a distorted single-bond geometry to one Ca atom. In the seventeenth O site, O is bonded in a distorted single-bond geometry to one Ca atom. There are five inequivalent F sites. In the first F site, F is bonded to four Ca atoms to form FCa4 trigonal pyramids that share a cornercorner with one FCa6 octahedra, corners with four OCa3Si trigonal pyramids, corners with four FCa4 trigonal pyramids, an edgeedge with one OCa3Si trigonal pyramid, an edgeedge with one FCa4 trigonal pyramid, and a faceface with one FCa6 octahedra. The corner-sharing octahedral tilt angles are 46°. In the second F site, F is bonded to four Ca atoms to form FCa4 trigonal pyramids that share a cornercorner with one FCa6 octahedra, corners with four OCa3Si trigonal pyramids, corners with four FCa4 trigonal pyramids, an edgeedge with one OCa3Si trigonal pyramid, an edgeedge with one FCa4 trigonal pyramid, and a faceface with one FCa6 octahedra. The corner-sharing octahedral tilt angles are 45°. In the third F site, F is bonded to four Ca atoms to form FCa4 trigonal pyramids that share a cornercorner with one FCa6 octahedra, corners with four OCa3Si trigonal pyramids, corners with four FCa4 trigonal pyramids, an edgeedge with one OCa3Si trigonal pyramid, an edgeedge with one FCa4 trigonal pyramid, and a faceface with one FCa6 octahedra. The corner-sharing octahedral tilt angles are 46°. In the fourth F site, F is bonded to six Ca atoms to form FCa6 octahedra that share corners with three FCa4 trigonal pyramids, corners with six OCa3Si trigonal pyramids, and faces with three FCa4 trigonal pyramids. In the fifth F site, F is bonded in a trigonal non-coplanar geometry to three Ca atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3SiO4F by Materials Project

Ca3SiO4F is Ilmenite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to four O and two equivalent F atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.54 Å. There are one shorter (2.38 Å) and one longer (2.65 Å) Ca–F bond lengths. In the second Ca site, Ca is bonded in a 6-coordinate geometry to four O and two equivalent F atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.43 Å. There are one shorter (2.48 Å) and one longer (2.57 Å) Ca–F bond lengths. Si is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.67 Å) and three longer (1.68 Å) Si–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to three Ca and one Si atom. In the second O site, O is bonded to three Ca and one Si atom to form OCa3Si tetrahedra that share corners with six equivalent FCa6 octahedra. The corner-sharing octahedra tilt angles range from 9–60°. In the third O site, O is bonded in a distorted rectangular see-saw-like geometry to three Ca and one Si atom. F is bonded to six Ca atoms to form FCa6 octahedra that share corners with six equivalent OCa3Si tetrahedra and faces with two equivalent FCa6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca9Si4O17F by Materials Project

Ca9Si4O17F is beta indium sulfide-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are nine inequivalent Ca sites. In the first Ca site, Ca is bonded to five O and one F atom to form distorted CaO5F octahedra that share corners with six CaO5F octahedra, corners with two equivalent SiO4 tetrahedra, edges with three CaO5F octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–69°. There are a spread of Ca–O bond distances ranging from 2.29–2.46 Å. The Ca–F bond length is 2.31 Å. In the second Ca site, Ca is bonded to five O and one F atom to form distorted CaO5F octahedra that share corners with six CaO5F octahedra, corners with two equivalent SiO4 tetrahedra, edges with three CaO5F octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–71°. There are a spread of Ca–O bond distances ranging from 2.30–2.43 Å. The Ca–F bond length is 2.29 Å. In the third Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with four CaO6 octahedra, corners with two SiO4 tetrahedra, edges with four CaO5F octahedra, and edges with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–71°. There are a spread of Ca–O bond distances ranging from 2.33–2.43 Å. In the fourth Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with four CaO6 octahedra, corners with two SiO4 tetrahedra, edges with four CaO5F octahedra, and edges with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–71°. There are a spread of Ca–O bond distances ranging from 2.34–2.42 Å. In the fifth Ca site, Ca is bonded to six O atoms to form distorted CaO6 octahedra that share corners with eight CaO6 octahedra, corners with four SiO4 tetrahedra, edges with two CaO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–69°. There are a spread of Ca–O bond distances ranging from 2.33–2.49 Å. In the sixth Ca site, Ca is bonded to six O atoms to form distorted CaO6 octahedra that share corners with eight CaO6 octahedra, corners with four SiO4 tetrahedra, edges with two CaO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–70°. There are a spread of Ca–O bond distances ranging from 2.33–2.49 Å. In the seventh Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with four CaO6 octahedra, corners with two SiO4 tetrahedra, edges with four CaO6 octahedra, and edges with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–70°. There are a spread of Ca–O bond distances ranging from 2.33–2.42 Å. In the eighth Ca site, Ca is bonded to six O atoms to form distorted CaO6 octahedra that share corners with eight CaO5F octahedra, corners with three SiO4 tetrahedra, edges with two CaO5F octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–71°. There are a spread of Ca–O bond distances ranging from 2.31–2.52 Å. In the ninth Ca site, Ca is bonded to five O and one F atom to form distorted CaO5F octahedra that share corners with eight CaO5F octahedra, corners with three SiO4 tetrahedra, edges with two CaO5F octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–71°. There are a spread of Ca–O bond distances ranging from 2.34–2.50 Å. The Ca–F bond length is 2.28 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with six CaO6 octahedra and edges with three CaO6 octahedra. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with six CaO6 octahedra and edges with three CaO6 octahedra. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with six CaO5F octahedra and edges with three CaO5F octahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with six CaO5F octahedra and edges with three CaO5F octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. There are seventeen inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to three Ca and one Si atom. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to three Ca and one Si atom. In the third O site, O is bonded in a distorted rectangular see-saw-like geometry to three Ca and one Si atom. In the fourth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Ca and one Si atom. In the fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Ca and one Si atom. In the sixth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Ca and one Si atom. In the seventh O site, O is bonded in a distorted rectangular see-saw-like geometry to three Ca and one Si atom. In the eighth O site, O is bonded in a distorted rectangular see-saw-like 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 distorted rectangular see-saw-like geometry to three Ca and one Si atom. In the twelfth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Ca and one Si atom. In the thirteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Ca and one Si atom. In the fourteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Ca and one Si atom. In the fifteenth O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the sixteenth O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the seventeenth O site, O is bonded in a distorted trigonal planar geometry to three Ca atoms. F is bonded in a distorted trigonal planar geometry to three Ca atoms.

36 MATERIALS SCIENCE↗