DOI: 10.17188/1719645
title: Materials Data on Ca17Ni19(PO4)24 by Materials Project

description: Ca17Ni19(PO4)24 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seventeen inequivalent Ca sites. In the first Ca site, Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.40–3.09 Å. In the second Ca site, Ca is bonded in a 9-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.93 Å. In the third Ca site, Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.39–3.08 Å. In the fourth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.84 Å. In the fifth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.84 Å. In the sixth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.77 Å. In the seventh Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.84 Å. In the eighth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.78 Å. In the ninth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.90 Å. In the tenth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.97 Å. In the eleventh Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.72 Å. In the twelfth Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.66 Å. In the thirteenth Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.70 Å. In the fourteenth Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.26–2.69 Å. In the fifteenth Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.23–2.45 Å. In the sixteenth Ca site, Ca is bonded to six O atoms to form distorted CaO6 octahedra that share corners with three NiO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–74°. There are a spread of Ca–O bond distances ranging from 2.19–2.46 Å. In the seventeenth Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.23–2.48 Å. There are nineteen inequivalent Ni sites. In the first Ni site, Ni is bonded to five O atoms to form NiO5 trigonal bipyramids that share corners with two NiO6 octahedra, corners with five PO4 tetrahedra, and an edgeedge with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 67–68°. There are a spread of Ni–O bond distances ranging from 2.03–2.13 Å. In the second Ni site, Ni is bonded to five O atoms to form NiO5 trigonal bipyramids that share a cornercorner with one NiO6 octahedra, corners with five PO4 tetrahedra, and an edgeedge with one NiO6 octahedra. The corner-sharing octahedral tilt angles are 69°. There are a spread of Ni–O bond distances ranging from 2.03–2.14 Å. In the third Ni site, Ni is bonded to five O atoms to form NiO5 trigonal bipyramids that share corners with two NiO6 octahedra, corners with five PO4 tetrahedra, and an edgeedge with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 67–69°. There are a spread of Ni–O bond distances ranging from 2.02–2.13 Å. In the fourth Ni site, Ni is bonded to five O atoms to form NiO5 trigonal bipyramids that share corners with two NiO6 octahedra, corners with five PO4 tetrahedra, and an edgeedge with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 67–69°. There are a spread of Ni–O bond distances ranging from 2.03–2.14 Å. In the fifth Ni site, Ni is bonded to six O atoms to form NiO6 octahedra that share corners with four PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 2.05–2.20 Å. In the sixth Ni site, Ni is bonded to six O atoms to form NiO6 octahedra that share a cornercorner with one CaO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Ni–O bond distances ranging from 2.08–2.21 Å. In the seventh Ni site, Ni is bonded to six O atoms to form NiO6 octahedra that share corners with four PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 2.05–2.20 Å. In the eighth Ni site, Ni is bonded to six O atoms to form NiO6 octahedra that share a cornercorner with one NiO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Ni–O bond distances ranging from 2.04–2.21 Å. In the ninth Ni site, Ni is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Ni–O bond distances ranging from 2.00–2.51 Å. In the tenth Ni site, Ni is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Ni–O bond distances ranging from 2.00–2.03 Å. In the eleventh Ni site, Ni is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ni–O bond distances ranging from 1.98–2.50 Å. In the twelfth Ni site, Ni is bonded to six O atoms to form distorted NiO6 octahedra that share corners with two NiO6 octahedra, corners with four PO4 tetrahedra, a cornercorner with one NiO5 trigonal bipyramid, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–72°. There are a spread of Ni–O bond distances ranging from 1.98–2.49 Å. In the thirteenth Ni site, Ni is bonded to six O atoms to form distorted NiO6 octahedra that share a cornercorner with one NiO6 octahedra, corners with four PO4 tetrahedra, a cornercorner with one NiO5 trigonal bipyramid, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of Ni–O bond distances ranging from 2.04–2.47 Å. In the fourteenth Ni site, Ni is bonded to six O atoms to form distorted NiO6 octahedra that share a cornercorner with one CaO6 octahedra, a cornercorner with one NiO6 octahedra, corners with four PO4 tetrahedra, a cornercorner with one NiO5 trigonal bipyramid, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–74°. There are a spread of Ni–O bond distances ranging from 1.98–2.50 Å. In the fifteenth Ni site, Ni is bonded to six O atoms to form NiO6 octahedra that share a cornercorner with one NiO6 octahedra, corners with four PO4 tetrahedra, a cornercorner with one NiO5 trigonal bipyramid, an edgeedge with one PO4 tetrahedra, and an edgeedge with one NiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 23°. There are a spread of Ni–O bond distances ranging from 2.04–2.22 Å. In the sixteenth Ni site, Ni is bonded to six O atoms to form NiO6 octahedra that share a cornercorner with one NiO6 octahedra, corners with four PO4 tetrahedra, a cornercorner with one NiO5 trigonal bipyramid, an edgeedge with one PO4 tetrahedra, and an edgeedge with one NiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 60°. There are a spread of Ni–O bond distances ranging from 2.04–2.30 Å. In the seventeenth Ni site, Ni is bonded to six O atoms to form NiO6 octahedra that share a cornercorner with one NiO6 octahedra, corners with four PO4 tetrahedra, a cornercorner with one NiO5 trigonal bipyramid, an edgeedge with one PO4 tetrahedra, and an edgeedge with one NiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 23°. There are a spread of Ni–O bond distances ranging from 2.04–2.21 Å. In the eighteenth Ni site, Ni is bonded to six O atoms to form NiO6 octahedra that share a cornercorner with one CaO6 octahedra, a cornercorner with one NiO6 octahedra, corners with four PO4 tetrahedra, a cornercorner with one NiO5 trigonal bipyramid, an edgeedge with one PO4 tetrahedra, and an edgeedge with one NiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 22–61°. There are a spread of Ni–O bond distances ranging from 2.04–2.22 Å. In the nineteenth Ni site, Ni is bonded to six O atoms to form distorted NiO6 octahedra that share corners with three NiO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–72°. There are a spread of Ni–O bond distances ranging from 2.09–2.44 Å. There are twenty-four inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one NiO5 trigonal bipyramid and an edgeedge with one NiO6 octahedra. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two NiO6 octahedra, a cornercorner with one NiO5 trigonal bipyramid, and an edgeedge with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–59°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one NiO6 octahedra, a cornercorner with one NiO5 trigonal bipyramid, and an edgeedge with one NiO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one CaO6 octahedra, a cornercorner with one NiO6 octahedra, a cornercorner with one NiO5 trigonal bipyramid, and an edgeedge with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two NiO6 octahedra and an edgeedge with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–62°. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two NiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–63°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the seventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two NiO6 octahedra and an edgeedge with one CaO6 octahedra. The corner-sharing octahedra tilt angles range from 45–63°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the eighth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two NiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–63°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the ninth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two NiO6 octahedra, a cornercorner with one NiO5 trigonal bipyramid, and an edgeedge with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–59°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the tenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two NiO6 octahedra, a cornercorner with one NiO5 trigonal bipyramid, and an edgeedge with one NiO6 octahe