Materials Data on Ca4Si3(BO4)5 by Materials Project

Abstract

Ca4Si3(BO4)5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.63 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.75 Å. In the third Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.67 Å. In the fourth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.69 Å. There are five inequivalent B sites. In the first B site, B is bonded to four O atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and corners with two SiO4 tetrahedra. There is one shorter (1.46 Å) and three longer (1.49 Å) B–O bond length. In the second B site, B is bonded to four O atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and corners with two SiO4 tetrahedra. There is three shorter (1.47 Å) and one longer (1.50 Å) B–O bond length. In the third B site, B is bonded to four O atoms to form BO4 tetrahedra that share corners with three SiO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.51 Å. In the fourth B site, B is bonded to four O atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.53 Å. In the fifth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.49 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 three BO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three BO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three BO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are twenty inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two Ca and one B 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 distorted trigonal planar geometry to two Ca and one Si atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Si atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one B atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two Ca and one B atom. In the seventh O site, O is bonded in a distorted single-bond geometry to two Ca and one B atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two Ca and one B atom. In the ninth O site, O is bonded in a 3-coordinate geometry to one Ca and two B atoms. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one B, and one Si atom. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to one Ca, one B, and one Si atom. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one B, and one Si atom. In the thirteenth O site, O is bonded in a 2-coordinate geometry to one Ca, one B, and one Si atom. In the fourteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca, one B, and one Si atom. In the fifteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca, one B, and one Si atom. In the sixteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the seventeenth O site, O is bonded in a distorted bent 120 degrees geometry to two Ca and two B atoms. In the eighteenth O site, O is bonded in a distorted water-like geometry to two Ca, one B, and one Si atom. In the nineteenth O site, O is bonded in a 2-coordinate geometry to two Ca, one B, and one Si atom. In the twentieth O site, O is bonded in a 2-coordinate geometry to two Ca, one B, and one Si atom.