Materials Data on Ca6Ga6Si3(HO12)2 by Materials Project

Abstract

Ca6Ga6Si3(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 GaO4 tetrahedra, and edges with three CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.32–2.55 Å. In the second Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share a cornercorner with one SiO4 tetrahedra, corners with five GaO4 tetrahedra, and edges with two CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.27–2.52 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 2.24–2.51 Å. In the fourth Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with three GaO4 tetrahedra, corners with three SiO4 tetrahedra, and edges with two CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.30–2.61 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 2.24–2.42 Å. In the sixth Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with three GaO4 tetrahedra, corners with three SiO4 tetrahedra, and edges with two CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.31–2.62 Å. In the seventh Ca site, Ca is bonded to six O atoms to form distorted CaO6 octahedra that share corners with three GaO4 tetrahedra, corners with three SiO4 tetrahedra, and edges with two CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.30–2.64 Å. In the eighth Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with two SiO4 tetrahedra, corners with four GaO4 tetrahedra, and edges with three CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.33–2.45 Å. In the ninth Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with two SiO4 tetrahedra, corners with four GaO4 tetrahedra, and edges with two CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.33–2.50 Å. In the tenth Ca site, Ca is bonded to six O atoms to form distorted CaO6 octahedra that share corners with two SiO4 tetrahedra, corners with four GaO4 tetrahedra, and edges with two CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.32–2.46 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 GaO4 tetrahedra, and edges with three CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.33–2.50 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 GaO4 tetrahedra, and edges with three CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.33–2.51 Å. There are twelve inequivalent Ga sites. In the first Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with four CaO6 octahedra, corners with two GaO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–68°. There are a spread of Ga–O bond distances ranging from 1.83–1.91 Å. In the second Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with three CaO6 octahedra, corners with two GaO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–68°. There are a spread of Ga–O bond distances ranging from 1.81–1.92 Å. In the third Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with four CaO6 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with three GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–70°. There is three shorter (1.84 Å) and one longer (1.90 Å) Ga–O bond length. In the fourth Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with three CaO6 octahedra, a cornercorner with one GaO4 tetrahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 67–70°. There are a spread of Ga–O bond distances ranging from 1.83–1.88 Å. In the fifth Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with three CaO6 octahedra, corners with two GaO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–73°. There are a spread of Ga–O bond distances ranging from 1.84–1.90 Å. In the sixth Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with three CaO6 octahedra, corners with two GaO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–72°. There are a spread of Ga–O bond distances ranging from 1.82–1.91 Å. In the seventh Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with three CaO6 octahedra, corners with two GaO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–71°. There are a spread of Ga–O bond distances ranging from 1.82–1.91 Å. In the eighth Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with three CaO6 octahedra and corners with four GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–64°. There are a spread of Ga–O bond distances ranging from 1.84–1.87 Å. In the ninth Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with three CaO6 octahedra, corners with two GaO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–68°. There are a spread of Ga–O bond distances ranging from 1.84–1.89 Å. In the tenth Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with three CaO6 octahedra, a cornercorner with one GaO4 tetrahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 69–74°. There are a spread of Ga–O bond distances ranging from 1.82–1.89 Å. In the eleventh Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with four CaO6 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with three GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–67°. There are a spread of Ga–O bond distances ranging from 1.83–1.90 Å. In the twelfth Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with four CaO6 octahedra, corners with two GaO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–68°. There are a spread of Ga–O bond distances ranging from 1.83–1.89 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 GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–62°. 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 three CaO6 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with three GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 63–70°. 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 and corners with four GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are a spread of Si–O bond distances ranging from 1.64–1.66 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 GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–67°. 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 GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–61°. There is two shorter (1.65 Å) and two longer (1.66 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 and corners with four GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of Si–O bond distances ranging from 1.64–1.66 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 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 0.98 Å. There are forty-eight inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three Ca atoms. In the second O site, O is bonded in a trigonal planar geometry to one Ca and two Ga atoms. In the third O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Ga, and one Si atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Ga, and one Si atom. In the fifth O site, O is bonded in a distorted single-bond geometry to three Ca and one H atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Ga, and one Si atom. In the seventh O site, O is bonded in a trigonal planar geometry to one Ca, one Ga, and one Si atom. In the eighth O site, O is bonded in a trigonal planar geometry to one Ca and two Ga atoms. In the ninth O site, O is bonded in a trigonal planar geometry to one Ca and two Ga atoms. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Ga, and one Si atom. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Ga, and one Si atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to three Ca and one H atom. In the thirteenth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Ga, 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 planar geometry to one Ca and two Ga atoms. In the sixteenth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Ga, and one Si atom. In the seventeenth O site, O is bonded in a distorted trigonal planar geometry to one Ca and two Si atoms. In the eighteenth O site, O is bonded in a trigonal planar geometry to one Ca and two Ga atoms. In the nineteenth O site, O is bonded in a trigonal planar geometry to one Ca and two Ga atoms. In the twentieth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Ga, and one Si atom. In the twenty-first O site, O is bonded in a trigonal planar geometry to one Ca, one Ga, and one Si atom. In the twenty-second O site, O is bonded in a trigonal planar geometry to one Ca, one Ga, and one Si atom. In the twenty-third O site, O is bonded in a trigonal planar geometry to one Ca and two Ga atoms. In the twenty-fourth O site, O is bonded in a trigonal planar geometry to one Ca and two Ga atoms. In the twenty-fifth O site, O is bonded in a trigonal non-coplanar geometry to three Ca atoms. In the twenty-sixth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Ga, and one Si atom. In the t