Materials Data on Sr5Ca5P6(ClO12)2 by Materials Project

Abstract

Sr5Ca5P6(O12Cl)2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are five inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.45–3.10 Å. Both Sr–Cl bond lengths are 3.05 Å. In the second Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.45–3.09 Å. Both Sr–Cl bond lengths are 3.05 Å. In the third Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.46–3.11 Å. Both Sr–Cl bond lengths are 3.09 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.46–3.09 Å. Both Sr–Cl bond lengths are 3.06 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.45–3.11 Å. Both Sr–Cl bond lengths are 3.05 Å. There are three inequivalent Ca2+ sites. In the first 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 2.47–2.89 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 2.47–2.86 Å. In the third Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- and two equivalent Cl1- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.57 Å. Both Ca–Cl bond lengths are 3.09 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the fourth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the sixth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.56 Å) and one longer (1.57 Å) P–O bond length. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, two equivalent Ca2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, two equivalent Ca2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, two equivalent Ca2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, two equivalent Ca2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, two equivalent Ca2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, two Ca2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one Ca2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one Ca2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one Ca2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one Ca2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, two Ca2+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded to one Sr2+, two equivalent Ca2+, and one P5+ atom to form distorted OSrCa2P tetrahedra that share corners with two equivalent ClSr5Ca octahedra and an edgeedge with one OSrCa2P tetrahedra. The corner-sharing octahedral tilt angles are 44°. In the fourteenth O2- site, O2- is bonded to one Sr2+, two equivalent Ca2+, and one P5+ atom to form distorted OSrCa2P tetrahedra that share corners with two equivalent ClSr5Ca octahedra and an edgeedge with one OSrCa2P tetrahedra. The corner-sharing octahedral tilt angles are 43°. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded to one Sr2+, two equivalent Ca2+, and one P5+ atom to form distorted OSrCa2P tetrahedra that share corners with two equivalent ClSr5Ca octahedra and edges with two OSrCa2P tetrahedra. The corner-sharing octahedral tilt angles are 44°. In the seventeenth O2- site, O2- is bonded to one Sr2+, two equivalent Ca2+, and one P5+ atom to form distorted OSrCa2P tetrahedra that share corners with two equivalent ClSr5Ca octahedra and edges with two OSrCa2P tetrahedra. The corner-sharing octahedral tilt angles are 45°. In the eighteenth O2- site, O2- is bonded to one Sr2+, two equivalent Ca2+, and one P5+ atom to form distorted OSrCa2P tetrahedra that share corners with two equivalent ClSr5Ca octahedra and edges with two OSrCa2P tetrahedra. The corner-sharing octahedral tilt angles are 44°. Cl1- is bonded to five Sr2+ and one Ca2+ atom to form distorted ClSr5Ca octahedra that share corners with five OSrCa2P tetrahedra and faces with two equivalent ClSr5Ca octahedra.