Materials Data on Ca14MnP11 by Materials Project
Ca14MnP11 crystallizes in the orthorhombic Iba2 space group. The structure is three-dimensional. there are fifteen inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six P+2.73- atoms to form CaP6 octahedra that share corners with eight CaP6 octahedra, corners with two equivalent MnP4 tetrahedra, corners with two equivalent CaP5 trigonal bipyramids, edges with two equivalent CaP5 trigonal bipyramids, and faces with two equivalent CaP6 octahedra. The corner-sharing octahedra tilt angles range from 39–57°. There are a spread of Ca–P bond distances ranging from 2.85–3.18 Å. In the second Ca2+ site, Ca2+ is bonded to six P+2.73- atoms to form distorted CaP6 octahedra that share corners with four CaP6 octahedra, corners with two equivalent MnP4 tetrahedra, corners with two CaP5 trigonal bipyramids, edges with two CaP6 octahedra, edges with two equivalent CaP5 trigonal bipyramids, and faces with two CaP6 octahedra. The corner-sharing octahedra tilt angles range from 40–57°. There are a spread of Ca–P bond distances ranging from 2.85–3.06 Å. In the third Ca2+ site, Ca2+ is bonded to six P+2.73- atoms to form CaP6 octahedra that share corners with four CaP6 octahedra, corners with two equivalent MnP4 tetrahedra, corners with four CaP5 trigonal bipyramids, edges with two CaP6 octahedra, an edgeedge with one CaP5 trigonal bipyramid, and faces with two CaP6 octahedra. The corner-sharing octahedra tilt angles range from 39–53°. There are a spread of Ca–P bond distances ranging from 2.94–3.07 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six P+2.73- atoms. There are a spread of Ca–P bond distances ranging from 2.89–3.44 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six P+2.73- atoms. There are a spread of Ca–P bond distances ranging from 2.89–3.44 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to six P+2.73- atoms. There are a spread of Ca–P bond distances ranging from 2.86–3.50 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six P+2.73- atoms. There are a spread of Ca–P bond distances ranging from 2.91–3.40 Å. In the eighth Ca2+ site, Ca2+ is bonded to five P+2.73- atoms to form distorted CaP5 trigonal bipyramids that share corners with five CaP6 octahedra, corners with two equivalent CaP5 trigonal bipyramids, edges with four CaP6 octahedra, an edgeedge with one MnP4 tetrahedra, and a faceface with one CaP6 octahedra. The corner-sharing octahedra tilt angles range from 36–67°. There are a spread of Ca–P bond distances ranging from 2.90–3.04 Å. In the ninth Ca2+ site, Ca2+ is bonded to six P+2.73- atoms to form CaP6 octahedra that share corners with eight CaP6 octahedra, corners with two equivalent MnP4 tetrahedra, a cornercorner with one CaP5 trigonal bipyramid, an edgeedge with one CaP5 trigonal bipyramid, faces with two CaP6 octahedra, and a faceface with one CaP5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 39–59°. There are a spread of Ca–P bond distances ranging from 2.84–3.23 Å. In the tenth Ca2+ site, Ca2+ is bonded to six P+2.73- atoms to form distorted CaP6 octahedra that share corners with four CaP6 octahedra, corners with two equivalent MnP4 tetrahedra, edges with two CaP6 octahedra, edges with two CaP5 trigonal bipyramids, and faces with two CaP6 octahedra. The corner-sharing octahedra tilt angles range from 39–59°. There are a spread of Ca–P bond distances ranging from 2.86–3.04 Å. In the eleventh Ca2+ site, Ca2+ is bonded to five P+2.73- atoms to form distorted CaP5 trigonal bipyramids that share corners with five CaP6 octahedra, corners with two equivalent CaP5 trigonal bipyramids, edges with four CaP6 octahedra, an edgeedge with one MnP4 tetrahedra, and a faceface with one CaP6 octahedra. The corner-sharing octahedra tilt angles range from 33–69°. There are a spread of Ca–P bond distances ranging from 2.88–3.07 Å. In the twelfth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six P+2.73- atoms. There are a spread of Ca–P bond distances ranging from 2.90–3.42 Å. In the thirteenth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six P+2.73- atoms. There are a spread of Ca–P bond distances ranging from 2.89–3.46 Å. In the fourteenth Ca2+ site, Ca2+ is bonded to six P+2.73- atoms to form CaP6 octahedra that share corners with four CaP6 octahedra, corners with two equivalent MnP4 tetrahedra, corners with two equivalent CaP5 trigonal bipyramids, edges with two CaP6 octahedra, an edgeedge with one CaP5 trigonal bipyramid, and faces with two CaP6 octahedra. The corner-sharing octahedra tilt angles range from 39–54°. There are a spread of Ca–P bond distances ranging from 2.94–3.10 Å. In the fifteenth Ca2+ site, Ca2+ is bonded to six P+2.73- atoms to form CaP6 octahedra that share corners with eight CaP6 octahedra, corners with two equivalent MnP4 tetrahedra, faces with two equivalent CaP6 octahedra, and faces with two equivalent CaP5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 39–54°. There are a spread of Ca–P bond distances ranging from 2.86–3.10 Å. Mn2+ is bonded to four P+2.73- atoms to form MnP4 tetrahedra that share corners with twelve CaP6 octahedra and edges with two CaP5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 40–49°. There are a spread of Mn–P bond distances ranging from 2.41–2.43 Å. There are eleven inequivalent P+2.73- sites. In the first P+2.73- site, P+2.73- is bonded in a 7-coordinate geometry to eight Ca2+ atoms. In the second P+2.73- site, P+2.73- is bonded in a 7-coordinate geometry to seven Ca2+ and one Mn2+ atom. In the third P+2.73- site, P+2.73- is bonded in a 7-coordinate geometry to seven Ca2+ and one Mn2+ atom. In the fourth P+2.73- site, P+2.73- is bonded in a 8-coordinate geometry to eight Ca2+ atoms. In the fifth P+2.73- site, P+2.73- is bonded in a 7-coordinate geometry to eight Ca2+ atoms. In the sixth P+2.73- site, P+2.73- is bonded in a 7-coordinate geometry to seven Ca2+ and one Mn2+ atom. In the seventh P+2.73- site, P+2.73- is bonded to seven Ca2+ atoms to form distorted corner-sharing PCa7 pentagonal bipyramids. In the eighth P+2.73- site, P+2.73- is bonded in a 9-coordinate geometry to eight Ca2+ and one P+2.73- atom. The P–P bond length is 2.37 Å. In the ninth P+2.73- site, P+2.73- is bonded in a 9-coordinate geometry to eight Ca2+ and one P+2.73- atom. In the tenth P+2.73- site, P+2.73- is bonded to seven Ca2+ atoms to form distorted corner-sharing PCa7 pentagonal bipyramids. In the eleventh P+2.73- site, P+2.73- is bonded in a 8-coordinate geometry to seven Ca2+ and one Mn2+ atom.