Ba4CaZr5O15 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Cmmm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to one O(4), one O(6), two equivalent O(5), four equivalent O(1), and four equivalent O(2) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(1)O12 cuboctahedra, corners with four equivalent Ca(1)O12 cuboctahedra, corners with five equivalent Ba(2)O12 cuboctahedra, faces with two equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Ba(2)O12 cuboctahedra, faces with two equivalent Ca(1)O12 cuboctahedra, faces with two equivalent Zr(1)O6 octahedra, faces with two equivalent Zr(3)O6 octahedra, and faces with four equivalent Zr(2)O6 octahedra. In the second Ba site, Ba(2) is bonded to one O(5), three equivalent O(4), four equivalent O(1), and four equivalent O(3) atoms to form BaO12 cuboctahedra that share  a cornercorner with one Ca(1)O12 cuboctahedra, corners with five equivalent Ba(1)O12 cuboctahedra, corners with six equivalent Ba(2)O12 cuboctahedra, faces with two equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ba(2)O12 cuboctahedra, faces with two equivalent Zr(2)O6 octahedra, and faces with six equivalent Zr(1)O6 octahedra. Ca(1) is bonded to two equivalent O(5), two equivalent O(6), and eight equivalent O(2) atoms to form CaO12 cuboctahedra that share corners with two equivalent Ba(2)O12 cuboctahedra, corners with two equivalent Ca(1)O12 cuboctahedra, corners with eight equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Ca(1)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Zr(2)O6 octahedra, and faces with four equivalent Zr(3)O6 octahedra. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form ZrO6 octahedra that share corners with two equivalent Zr(2)O6 octahedra, corners with four equivalent Zr(1)O6 octahedra, faces with two equivalent Ba(1)O12 cuboctahedra, and faces with six equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedra are not tilted. In the second Zr site, Zr(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form ZrO6 octahedra that share corners with two equivalent Zr(1)O6 octahedra, corners with two equivalent Zr(2)O6 octahedra, corners with two equivalent Zr(3)O6 octahedra, faces with two equivalent Ba(2)O12 cuboctahedra, faces with two equivalent Ca(1)O12 cuboctahedra, and faces with four equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the third Zr site, Zr(3) is bonded to two equivalent O(6) and four equivalent O(2) atoms to form ZrO6 octahedra that share corners with two equivalent Zr(3)O6 octahedra, corners with four equivalent Zr(2)O6 octahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. There are seven inequivalent O sites. In the first O site, O(6) is bonded in a distorted linear geometry to two equivalent Ba(1), two equivalent Ca(1), and two equivalent Zr(3) atoms. In the second O site, O(5) is bonded in a distorted linear geometry to one Ba(2), two equivalent Ba(1), one Ca(1), and two equivalent Zr(2) atoms. In the third O site, O(1) is bonded in a distorted linear geometry to two equivalent Ba(1), two equivalent Ba(2), one Zr(1), and one Zr(2) atom. In the fourth O site, O(2) is bonded in a distorted linear geometry to two equivalent Ba(1), two equivalent Ca(1), one Zr(2), and one Zr(3) atom. In the fifth O site, O(3) is bonded in a distorted linear geometry to four equivalent Ba(2) and two equivalent Zr(1) atoms. In the sixth O site, O(4) is bonded in a distorted linear geometry to one Ba(1), three equivalent Ba(2), and two equivalent Zr(1) atoms. In the seventh O site, O(5) is bonded in a distorted linear geometry to one Ba(2), two equivalent Ba(1), one Ca(1), and two equivalent Zr(2) atoms.
Ba4CaZr5O15 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Cmmm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to one O(4), one O(6), two equivalent O(5), four equivalent O(1), and four equivalent O(2) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(1)O12 cuboctahedra, corners with four equivalent Ca(1)O12 cuboctahedra, corners with five equivalent Ba(2)O12 cuboctahedra, faces with two equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Ba(2)O12 cuboctahedra, faces with two equivalent Ca(1)O12 cuboctahedra, faces with two equivalent Zr(1)O6 octahedra, faces with two equivalent Zr(3)O6 octahedra, and faces with four equivalent Zr(2)O6 octahedra. The Ba(1)-O(4) bond length is 3.00 Å. The Ba(1)-O(6) bond length is 2.99 Å. Both Ba(1)-O(5) bond lengths are 2.99 Å. All Ba(1)-O(1) bond lengths are 2.99 Å. All Ba(1)-O(2) bond lengths are 3.01 Å. In the second Ba site, Ba(2) is bonded to one O(5), three equivalent O(4), four equivalent O(1), and four equivalent O(3) atoms to form BaO12 cuboctahedra that share  a cornercorner with one Ca(1)O12 cuboctahedra, corners with five equivalent Ba(1)O12 cuboctahedra, corners with six equivalent Ba(2)O12 cuboctahedra, faces with two equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ba(2)O12 cuboctahedra, faces with two equivalent Zr(2)O6 octahedra, and faces with six equivalent Zr(1)O6 octahedra. The Ba(2)-O(5) bond length is 3.01 Å. All Ba(2)-O(4) bond lengths are 2.99 Å. All Ba(2)-O(1) bond lengths are 2.99 Å. All Ba(2)-O(3) bond lengths are 2.99 Å. Ca(1) is bonded to two equivalent O(5), two equivalent O(6), and eight equivalent O(2) atoms to form CaO12 cuboctahedra that share corners with two equivalent Ba(2)O12 cuboctahedra, corners with two equivalent Ca(1)O12 cuboctahedra, corners with eight equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Ca(1)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Zr(2)O6 octahedra, and faces with four equivalent Zr(3)O6 octahedra. Both Ca(1)-O(5) bond lengths are 2.97 Å. Both Ca(1)-O(6) bond lengths are 2.99 Å. All Ca(1)-O(2) bond lengths are 2.98 Å. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form ZrO6 octahedra that share corners with two equivalent Zr(2)O6 octahedra, corners with four equivalent Zr(1)O6 octahedra, faces with two equivalent Ba(1)O12 cuboctahedra, and faces with six equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Both Zr(1)-O(1) bond lengths are 2.12 Å. Both Zr(1)-O(3) bond lengths are 2.12 Å. Both Zr(1)-O(4) bond lengths are 2.12 Å. In the second Zr site, Zr(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form ZrO6 octahedra that share corners with two equivalent Zr(1)O6 octahedra, corners with two equivalent Zr(2)O6 octahedra, corners with two equivalent Zr(3)O6 octahedra, faces with two equivalent Ba(2)O12 cuboctahedra, faces with two equivalent Ca(1)O12 cuboctahedra, and faces with four equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. Both Zr(2)-O(1) bond lengths are 2.13 Å. Both Zr(2)-O(2) bond lengths are 2.11 Å. Both Zr(2)-O(5) bond lengths are 2.12 Å. In the third Zr site, Zr(3) is bonded to two equivalent O(6) and four equivalent O(2) atoms to form ZrO6 octahedra that share corners with two equivalent Zr(3)O6 octahedra, corners with four equivalent Zr(2)O6 octahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. Both Zr(3)-O(6) bond lengths are 2.12 Å. All Zr(3)-O(2) bond lengths are 2.11 Å. There are seven inequivalent O sites. In the first O site, O(6) is bonded in a distorted linear geometry to two equivalent Ba(1), two equivalent Ca(1), and two equivalent Zr(3) atoms. In the second O site, O(5) is bonded in a distorted linear geometry to one Ba(2), two equivalent Ba(1), one Ca(1), and two equivalent Zr(2) atoms. Both O(5)-Zr(2) bond lengths are 2.12 Å. In the third O site, O(1) is bonded in a distorted linear geometry to two equivalent Ba(1), two equivalent Ba(2), one Zr(1), and one Zr(2) atom. In the fourth O site, O(2) is bonded in a distorted linear geometry to two equivalent Ba(1), two equivalent Ca(1), one Zr(2), and one Zr(3) atom. In the fifth O site, O(3) is bonded in a distorted linear geometry to four equivalent Ba(2) and two equivalent Zr(1) atoms. In the sixth O site, O(4) is bonded in a distorted linear geometry to one Ba(1), three equivalent Ba(2), and two equivalent Zr(1) atoms. In the seventh O site, O(5) is bonded in a distorted linear geometry to one Ba(2), two equivalent Ba(1), one Ca(1), and two equivalent Zr(2) atoms. The O(5)-Ba(2) bond length is 3.01 Å. Both O(5)-Ba(1) bond lengths are 2.99 Å. The O(5)-Ca(1) bond length is 2.97 Å.