DOI: 10.17188/1263447
title: Materials Data on Ca14MnAs11 by Materials Project

description: Ca14MnAs11 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 As+2.82- atoms to form CaAs6 octahedra that share corners with eight CaAs6 octahedra, corners with two equivalent MnAs4 tetrahedra, faces with two CaAs6 octahedra, and a faceface with one CaAs5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 39–57°. There are a spread of Ca–As bond distances ranging from 2.93–3.24 Å. In the second Ca2+ site, Ca2+ is bonded to six As+2.82- atoms to form CaAs6 octahedra that share corners with four CaAs6 octahedra, corners with two equivalent MnAs4 tetrahedra, corners with three equivalent CaAs5 trigonal bipyramids, edges with two CaAs6 octahedra, and faces with two CaAs6 octahedra. The corner-sharing octahedra tilt angles range from 38–55°. There are a spread of Ca–As bond distances ranging from 3.02–3.10 Å. In the third Ca2+ site, Ca2+ is bonded to six As+2.82- atoms to form distorted CaAs6 octahedra that share corners with four CaAs6 octahedra, corners with two equivalent MnAs4 tetrahedra, a cornercorner with one CaAs5 trigonal bipyramid, edges with two CaAs6 octahedra, edges with two equivalent CaAs5 trigonal bipyramids, and faces with two CaAs6 octahedra. The corner-sharing octahedra tilt angles range from 38–56°. There are a spread of Ca–As bond distances ranging from 3.00–3.11 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six As+2.82- atoms. There are a spread of Ca–As bond distances ranging from 2.99–3.57 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six As+2.82- atoms. There are a spread of Ca–As bond distances ranging from 2.97–3.57 Å. In the sixth Ca2+ site, Ca2+ is bonded to six As+2.82- atoms to form CaAs6 octahedra that share corners with four CaAs6 octahedra, corners with two equivalent MnAs4 tetrahedra, edges with two CaAs6 octahedra, and faces with two CaAs6 octahedra. The corner-sharing octahedra tilt angles range from 38–55°. There are a spread of Ca–As bond distances ranging from 3.02–3.10 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six As+2.82- atoms. There are a spread of Ca–As bond distances ranging from 2.98–3.56 Å. In the eighth Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five As+2.82- atoms. There are a spread of Ca–As bond distances ranging from 2.99–3.18 Å. In the ninth Ca2+ site, Ca2+ is bonded to six As+2.82- atoms to form CaAs6 octahedra that share corners with eight CaAs6 octahedra, corners with two equivalent MnAs4 tetrahedra, corners with two equivalent CaAs5 trigonal bipyramids, edges with two equivalent CaAs5 trigonal bipyramids, and faces with two equivalent CaAs6 octahedra. The corner-sharing octahedra tilt angles range from 39–56°. There are a spread of Ca–As bond distances ranging from 2.94–3.22 Å. In the tenth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six As+2.82- atoms. There are a spread of Ca–As bond distances ranging from 2.97–3.56 Å. In the eleventh Ca2+ site, Ca2+ is bonded to six As+2.82- atoms to form CaAs6 octahedra that share corners with eight CaAs6 octahedra, corners with two equivalent MnAs4 tetrahedra, and faces with two equivalent CaAs6 octahedra. The corner-sharing octahedra tilt angles range from 39–55°. There are a spread of Ca–As bond distances ranging from 2.94–3.20 Å. In the twelfth Ca2+ site, Ca2+ is bonded to five As+2.82- atoms to form distorted CaAs5 trigonal bipyramids that share corners with five CaAs6 octahedra, edges with four CaAs6 octahedra, an edgeedge with one MnAs4 tetrahedra, and a faceface with one CaAs6 octahedra. The corner-sharing octahedra tilt angles range from 35–69°. There are a spread of Ca–As bond distances ranging from 2.99–3.17 Å. In the thirteenth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six As+2.82- atoms. There are a spread of Ca–As bond distances ranging from 2.98–3.58 Å. In the fourteenth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six As+2.82- atoms. There are a spread of Ca–As bond distances ranging from 2.98–3.54 Å. In the fifteenth Ca2+ site, Ca2+ is bonded to six As+2.82- atoms to form distorted CaAs6 octahedra that share corners with four CaAs6 octahedra, corners with two equivalent MnAs4 tetrahedra, edges with two CaAs6 octahedra, an edgeedge with one CaAs5 trigonal bipyramid, and faces with two CaAs6 octahedra. The corner-sharing octahedra tilt angles range from 38–57°. There are a spread of Ca–As bond distances ranging from 3.00–3.10 Å. Mn3+ is bonded to four As+2.82- atoms to form MnAs4 tetrahedra that share corners with twelve CaAs6 octahedra and an edgeedge with one CaAs5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 41–49°. There are two shorter (2.52 Å) and two longer (2.53 Å) Mn–As bond lengths. There are eleven inequivalent As+2.82- sites. In the first As+2.82- site, As+2.82- is bonded in a 7-coordinate geometry to seven Ca2+ atoms. In the second As+2.82- site, As+2.82- is bonded in a 7-coordinate geometry to seven Ca2+ and one Mn3+ atom. In the third As+2.82- site, As+2.82- is bonded in a 7-coordinate geometry to eight Ca2+ atoms. In the fourth As+2.82- site, As+2.82- is bonded in a 7-coordinate geometry to seven Ca2+ and one Mn3+ atom. In the fifth As+2.82- site, As+2.82- is bonded in a 7-coordinate geometry to seven Ca2+ atoms. In the sixth As+2.82- site, As+2.82- is bonded in a 8-coordinate geometry to eight Ca2+ atoms. In the seventh As+2.82- site, As+2.82- is bonded in a 9-coordinate geometry to eight Ca2+ and one As+2.82- atom. The As–As bond length is 2.83 Å. In the eighth As+2.82- site, As+2.82- is bonded in a 7-coordinate geometry to eight Ca2+ atoms. In the ninth As+2.82- site, As+2.82- is bonded in a 7-coordinate geometry to seven Ca2+ and one Mn3+ atom. In the tenth As+2.82- site, As+2.82- is bonded in a 7-coordinate geometry to seven Ca2+ and one Mn3+ atom. In the eleventh As+2.82- site, As+2.82- is bonded in a 9-coordinate geometry to eight Ca2+ and one As+2.82- atom.