Materials Data on Sr9In(PO4)7 by Materials Project

Abstract

Sr9In(PO4)7 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are nine inequivalent Sr2+ sites. In the first 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 2.52–3.16 Å. In the second 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 2.52–3.14 Å. In the third 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 2.58–3.08 Å. In the fourth 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 2.56–3.08 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 2.58–2.90 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 2.57–2.88 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.68 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–2.67 Å. In the ninth 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 2.56–3.13 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.18–2.20 Å. There are seven inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one InO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of P–O bond distances ranging from 1.54–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one InO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of P–O bond distances ranging from 1.54–1.60 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one InO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There is three shorter (1.55 Å) and one longer (1.59 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one InO6 octahedra. The corner-sharing octahedral tilt angles are 45°. There is three shorter (1.55 Å) and one longer (1.59 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 InO6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one InO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of P–O bond distances ranging from 1.54–1.60 Å. In the seventh 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. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one In3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one In3+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one In3+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one In3+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one In3+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one In3+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom.