DOI: 10.17188/1286403
title: Materials Data on Ca8Bi12O25 by Materials Project

description: Ca8Bi12O25 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to five O2- atoms to form distorted CaO5 trigonal bipyramids that share a cornercorner with one CaO5 square pyramid and a cornercorner with one BiO4 trigonal pyramid. There are a spread of Ca–O bond distances ranging from 2.23–2.67 Å. In the second Ca2+ site, Ca2+ is bonded to four O2- atoms to form distorted CaO4 trigonal pyramids that share a cornercorner with one CaO6 pentagonal pyramid, corners with three CaO5 trigonal bipyramids, and an edgeedge with one BiO5 square pyramid. There are a spread of Ca–O bond distances ranging from 2.24–2.37 Å. In the third Ca2+ site, Ca2+ is bonded to five O2- atoms to form distorted CaO5 trigonal bipyramids that share a cornercorner with one CaO5 trigonal bipyramid and a cornercorner with one BiO4 trigonal pyramid. There are a spread of Ca–O bond distances ranging from 2.27–2.41 Å. In the fourth Ca2+ site, Ca2+ is bonded to five O2- atoms to form distorted CaO5 square pyramids that share a cornercorner with one CaO5 trigonal bipyramid and an edgeedge with one BiO4 trigonal pyramid. There are a spread of Ca–O bond distances ranging from 2.32–2.44 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.20–2.60 Å. In the sixth Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share a cornercorner with one CaO5 trigonal bipyramid, a cornercorner with one BiO4 trigonal pyramid, an edgeedge with one CaO5 trigonal bipyramid, and a faceface with one CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.25–2.73 Å. In the seventh Ca2+ site, Ca2+ is bonded to five O2- atoms to form distorted CaO5 trigonal bipyramids that share a cornercorner with one CaO6 octahedra, a cornercorner with one CaO6 pentagonal pyramid, a cornercorner with one CaO5 trigonal bipyramid, and a cornercorner with one CaO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 82°. There are a spread of Ca–O bond distances ranging from 2.23–2.52 Å. In the eighth 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 2.30–2.50 Å. In the ninth 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 2.36–2.94 Å. In the tenth Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.17–2.47 Å. In the eleventh 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 2.13–2.47 Å. In the twelfth Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.26–2.40 Å. In the thirteenth Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share a cornercorner with one CaO5 trigonal bipyramid, a cornercorner with one BiO4 trigonal pyramid, an edgeedge with one BiO4 trigonal pyramid, and a faceface with one CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.30–2.59 Å. In the fourteenth 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 2.33–3.05 Å. In the fifteenth Ca2+ site, Ca2+ is bonded to five O2- atoms to form distorted corner-sharing CaO5 trigonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.25–2.44 Å. In the sixteenth 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 2.33–2.63 Å. In the seventeenth Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.84 Å. In the eighteenth Ca2+ site, Ca2+ is bonded to five O2- atoms to form distorted CaO5 trigonal bipyramids that share a cornercorner with one CaO6 octahedra, a cornercorner with one BiO5 square pyramid, a cornercorner with one CaO5 trigonal bipyramid, a cornercorner with one CaO4 trigonal pyramid, and an edgeedge with one BiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 23°. There are a spread of Ca–O bond distances ranging from 2.27–2.42 Å. In the nineteenth Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 pentagonal pyramids that share a cornercorner with one CaO5 trigonal bipyramid, a cornercorner with one CaO4 trigonal pyramid, a cornercorner with one BiO4 trigonal pyramid, an edgeedge with one BiO5 square pyramid, and an edgeedge with one CaO5 trigonal bipyramid. There are a spread of Ca–O bond distances ranging from 2.40–2.52 Å. In the twentieth 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 2.21–2.74 Å. In the twenty-first Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.26–2.67 Å. In the twenty-second Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.23–2.85 Å. In the twenty-third Ca2+ site, Ca2+ is bonded to five O2- atoms to form distorted CaO5 trigonal bipyramids that share a cornercorner with one BiO5 square pyramid, corners with two CaO5 trigonal bipyramids, a cornercorner with one CaO4 trigonal pyramid, an edgeedge with one CaO6 octahedra, and an edgeedge with one CaO6 pentagonal pyramid. There are a spread of Ca–O bond distances ranging from 2.22–2.40 Å. In the twenty-fourth 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 2.20–2.45 Å. There are thirty-six inequivalent Bi+2.83+ sites. In the first Bi+2.83+ site, Bi+2.83+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Bi–O bond distances ranging from 2.06–2.19 Å. In the second Bi+2.83+ site, Bi+2.83+ is bonded in an L-shaped geometry to two O2- atoms. There are one shorter (2.11 Å) and one longer (2.17 Å) Bi–O bond lengths. In the third Bi+2.83+ site, Bi+2.83+ is bonded in an L-shaped geometry to two O2- atoms. There are one shorter (2.20 Å) and one longer (2.25 Å) Bi–O bond lengths. In the fourth Bi+2.83+ site, Bi+2.83+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.30 Å. In the fifth Bi+2.83+ site, Bi+2.83+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.74 Å. In the sixth Bi+2.83+ site, Bi+2.83+ is bonded to four O2- atoms to form distorted corner-sharing BiO4 trigonal pyramids. There are a spread of Bi–O bond distances ranging from 2.07–2.65 Å. In the seventh Bi+2.83+ site, Bi+2.83+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.25 Å. In the eighth Bi+2.83+ site, Bi+2.83+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.56 Å. In the ninth Bi+2.83+ site, Bi+2.83+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.10–2.89 Å. In the tenth Bi+2.83+ site, Bi+2.83+ is bonded in a distorted water-like geometry to two O2- atoms. There are one shorter (2.20 Å) and one longer (2.25 Å) Bi–O bond lengths. In the eleventh Bi+2.83+ site, Bi+2.83+ is bonded to four O2- atoms to form distorted BiO4 trigonal pyramids that share a cornercorner with one CaO5 trigonal bipyramid. There are a spread of Bi–O bond distances ranging from 2.12–2.80 Å. In the twelfth Bi+2.83+ site, Bi+2.83+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.46 Å. In the thirteenth Bi+2.83+ site, Bi+2.83+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.81 Å. In the fourteenth Bi+2.83+ site, Bi+2.83+ is bonded to four O2- atoms to form distorted BiO4 trigonal pyramids that share corners with two CaO6 octahedra. The corner-sharing octahedra tilt angles range from 42–72°. There are a spread of Bi–O bond distances ranging from 2.12–2.41 Å. In the fifteenth Bi+2.83+ site, Bi+2.83+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.22 Å. In the sixteenth Bi+2.83+ site, Bi+2.83+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.44 Å. In the seventeenth Bi+2.83+ site, Bi+2.83+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.75 Å. In the eighteenth Bi+2.83+ site, Bi+2.83+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.52 Å. In the nineteenth Bi+2.83+ site, Bi+2.83+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.15–2.75 Å. In the twentieth Bi+2.83+ site, Bi+2.83+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.40 Å. In the twenty-first Bi+2.83+ site, Bi+2.83+ is bonded in a T-shaped geometry to three O2- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.64 Å. In the twenty-second Bi+2.83+ site, Bi+2.83+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.72 Å. In the twenty-third Bi+2.83+ site, Bi+2.83+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.72 Å. In the twenty-fourth Bi+2.83+ site, Bi+2.83+ is bonded to four O2- atoms to form distorted BiO4 trigonal pyramids that share a cornercorner with one CaO6 pentagonal pyramid, an edgeedge with one CaO6 octahedra, and an edgeedge with one CaO5 trigonal bipyramid. There are a spread of Bi–O bond distances ranging from 2.11–2.80 Å. In the twenty-fifth Bi+2.83+ site, Bi+2.83+ is bonded to four O2- atoms to form distorted BiO4 trigonal pyramids that share a cornercorner with one CaO5 trigonal bipyramid and an edgeedge with one CaO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.07–2.88 Å. In the twenty-sixth Bi+2.83+ site, Bi+2.83+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.15 Å. In the twenty-seventh Bi+2.83+ site, Bi+2.83+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.40 Å. In the twenty-eighth Bi+2.83+ site, Bi+2.83+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.53 Å. In the twenty-ninth Bi+2.83+ site, Bi+2.83+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.46 Å. In the thirtieth Bi+2.83+ site, Bi+2.83+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.23 Å. In the thirty-first Bi+2.83+ site, Bi+2.83+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with two CaO5 trigonal bipyramids, a cornercorner with one BiO4 trigonal pyramid, an edgeedge with one CaO6 pentagonal pyramid, and an edgeedge with one CaO4 trigonal pyramid. There are a spread of Bi–O bond d