Materials Data on Sr3Ca2P3O12F by Materials Project

Abstract

Sr3Ca2P3O12F crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Sr–O bond distances ranging from 2.50–2.82 Å. The Sr–F bond length is 2.51 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Sr–O bond distances ranging from 2.48–2.84 Å. The Sr–F bond length is 2.41 Å. In the third Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Sr–O bond distances ranging from 2.48–2.85 Å. The Sr–F bond length is 2.41 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Sr–O bond distances ranging from 2.49–2.86 Å. The Sr–F bond length is 2.41 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.86 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.82 Å. There are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.44–2.49 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.96 Å. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Ca–O bond distances ranging from 2.36–2.89 Å. The Ca–F bond length is 2.36 Å. In the fourth Ca2+ site, Ca2+ is bonded to six O2- and one F1- atom to form distorted CaO6F pentagonal bipyramids that share corners with four PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.34–2.83 Å. The Ca–F bond length is 2.34 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 to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CaO6F pentagonal bipyramids. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the third 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 fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share an edgeedge with one CaO6F pentagonal bipyramid. 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 to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CaO6F pentagonal bipyramid. 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 to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CaO6F pentagonal bipyramid. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Ca2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Ca2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, two Ca2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one Ca2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, two Ca2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one 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 one Sr2+, two 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 in a 1-coordinate geometry to two Sr2+, one Ca2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one Ca2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one Ca2+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one Ca2+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one Ca2+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one Ca2+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one Ca2+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, two Ca2+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, two Ca2+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one Ca2+, and one P5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to one Sr2+ and two Ca2+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to three Sr2+ atoms.