DOI: 10.17188/1748169
title: Materials Data on Ca3(PO4)2 by Materials Project

description: Ca3(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are eighteen inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.61 Å. In the second Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted CaO7 pentagonal bipyramids that share a cornercorner with one CaO7 hexagonal pyramid, a cornercorner with one CaO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one CaO6 octahedra, an edgeedge with one CaO7 pentagonal bipyramid, and edges with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Ca–O bond distances ranging from 2.29–2.68 Å. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.23–2.71 Å. In the fourth Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share a cornercorner with one CaO7 pentagonal bipyramid, corners with six PO4 tetrahedra, and edges with two CaO7 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.30–2.42 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.68 Å. In the sixth 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 2.33–2.49 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.24–3.07 Å. In the eighth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.74 Å. In the ninth Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with six PO4 tetrahedra, a cornercorner with one CaO5 trigonal bipyramid, and an edgeedge with one CaO7 hexagonal pyramid. There are a spread of Ca–O bond distances ranging from 2.30–2.49 Å. In the tenth Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with six PO4 tetrahedra and a cornercorner with one CaO5 trigonal bipyramid. There are a spread of Ca–O bond distances ranging from 2.28–2.45 Å. In the eleventh Ca2+ site, Ca2+ is bonded to five O2- atoms to form distorted CaO5 trigonal bipyramids that share corners with two CaO6 octahedra, corners with five PO4 tetrahedra, and an edgeedge with one CaO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 66–70°. There are a spread of Ca–O bond distances ranging from 2.35–2.39 Å. In the twelfth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.71 Å. In the thirteenth Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted CaO7 hexagonal pyramids that share a cornercorner with one CaO7 pentagonal bipyramid, corners with three PO4 tetrahedra, an edgeedge with one CaO6 octahedra, edges with two PO4 tetrahedra, and an edgeedge with one CaO5 trigonal bipyramid. There are a spread of Ca–O bond distances ranging from 2.32–2.66 Å. In the fourteenth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.92 Å. In the fifteenth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.56 Å. In the sixteenth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share a cornercorner with one CaO7 pentagonal bipyramid and corners with six PO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.24–2.44 Å. In the seventeenth Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.91 Å. In the eighteenth Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted CaO7 pentagonal bipyramids that share a cornercorner with one CaO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one CaO6 octahedra, an edgeedge with one CaO7 pentagonal bipyramid, and edges with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 77°. There are a spread of Ca–O bond distances ranging from 2.35–2.58 Å. There are twelve 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 CaO6 octahedra and a cornercorner with one CaO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 27°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CaO6 octahedra and a cornercorner with one CaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 31–56°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CaO6 octahedra. The corner-sharing octahedra tilt angles range from 26–61°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CaO6 octahedra, corners with two equivalent CaO5 trigonal bipyramids, and an edgeedge with one CaO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 35–68°. There is one shorter (1.54 Å) and three 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 corners with two equivalent CaO6 octahedra and an edgeedge with one CaO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 34–39°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CaO6 octahedra and a cornercorner with one CaO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 24–50°. All P–O bond lengths are 1.55 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CaO7 hexagonal pyramid, corners with two CaO6 octahedra, a cornercorner with one CaO7 pentagonal bipyramid, a cornercorner with one CaO5 trigonal bipyramid, and an edgeedge with one CaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 31–52°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CaO7 hexagonal pyramid and corners with two CaO6 octahedra. The corner-sharing octahedra tilt angles range from 25–26°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CaO7 hexagonal pyramid, a cornercorner with one CaO7 pentagonal bipyramid, and an edgeedge with one CaO7 pentagonal bipyramid. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CaO6 octahedra and corners with three CaO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–56°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CaO6 octahedra and an edgeedge with one CaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 38–40°. There is three shorter (1.55 Å) and one longer (1.58 Å) P–O bond length. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CaO6 octahedra and an edgeedge with one CaO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 34°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 4-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 distorted trigonal planar geometry to two Ca2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two 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 3-coordinate geometry to two Ca2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ca2+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ca2+ and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one P5+