DOE OSTI2020
CaCo2(PO4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four 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 2.30–2.80 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 2.29–2.79 Å. In the third 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 2.29–2.79 Å. In the fourth 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 2.30–2.81 Å. There are eight inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to five O2- atoms to form distorted CoO5 trigonal bipyramids that share corners with five PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 2.00–2.15 Å. In the second Co2+ site, Co2+ is bonded to five O2- atoms to form distorted CoO5 trigonal bipyramids that share corners with five PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.99–2.13 Å. In the third Co2+ site, Co2+ is bonded to five O2- atoms to form distorted CoO5 trigonal bipyramids that share corners with five PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 2.00–2.15 Å. In the fourth Co2+ site, Co2+ is bonded in a distorted square co-planar geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 2.02–2.70 Å. In the fifth Co2+ site, Co2+ is bonded to five O2- atoms to form distorted CoO5 trigonal bipyramids that share corners with five PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.99–2.15 Å. In the sixth Co2+ site, Co2+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 2.01–2.65 Å. In the seventh Co2+ site, Co2+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 2.01–2.64 Å. In the eighth Co2+ site, Co2+ is bonded in a distorted square co-planar geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 2.02–2.69 Å. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CoO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CoO5 trigonal bipyramids. 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 two CoO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CoO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CoO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CoO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CoO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CoO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Co2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Co2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Co2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, two Co2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Co2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Co2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, two Co2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, two Co2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, two Co2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Co2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Co2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, two Co2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Co2+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, two Co2+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ 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 3-coordinate geometry to one Ca2+, two Co2+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Co2+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, two Co2+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Co2+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Co2+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Co2+, 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 4-coordinate geometry to one Ca2+, two Co2+, and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Co2+, and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Co2+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Co2+, and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co2+ and one P5+ atom.