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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ca9In(PO4)7 by Materials Project

Ca9In(PO4)7 crystallizes in the trigonal R3c space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.73 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.82 Å. In the third 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 2.42–2.95 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.17 Å) and three longer (2.19 Å) In–O bond lengths. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. All P–O bond lengths are 1.56 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 54°. There are a spread of P–O bond distances ranging from 1.54–1.58 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 50°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one In3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Ca2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ca2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+, one In3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaIn2(PO4)3 by Materials Project

CaIn2(PO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.81 Å. There are two inequivalent In sites. In the first In site, In is bonded to six O atoms to form InO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one InO6 octahedra. There are a spread of In–O bond distances ranging from 2.11–2.31 Å. In the second In site, In is bonded to six O atoms to form InO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one InO6 octahedra. There are a spread of In–O bond distances ranging from 2.11–2.23 Å. There are three inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four InO6 octahedra. The corner-sharing octahedra tilt angles range from 27–59°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with five InO6 octahedra. The corner-sharing octahedra tilt angles range from 36–57°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three InO6 octahedra. The corner-sharing octahedra tilt angles range from 30–54°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one In and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one In and one P atom. In the third O site, O is bonded in a 3-coordinate geometry to one Ca, one In, and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Ca and one P atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two In and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one In and one P atom. In the seventh O site, O is bonded in a 3-coordinate geometry to one Ca, one In, and one P atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one In, and one P atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one In and one P atom. In the tenth O site, O is bonded in a 1-coordinate geometry to one Ca, two In, and one P atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to one Ca, one In, and one P atom. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ca and one P atom.

36 MATERIALS SCIENCE↗