SrTaO2N is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to two equivalent N(1), two equivalent N(2), two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form SrN4O8 cuboctahedra that share corners with four equivalent Sr(1)N4O8 cuboctahedra, corners with eight equivalent Sr(2)N4O8 cuboctahedra, faces with two equivalent Sr(1)N4O8 cuboctahedra, faces with four equivalent Sr(2)N4O8 cuboctahedra, faces with two equivalent Ta(2)N2O4 octahedra, faces with two equivalent Ta(3)N2O4 octahedra, and faces with four equivalent Ta(1)N2O4 octahedra. In the second Sr site, Sr(2) is bonded to two equivalent N(1), two equivalent N(2), two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form SrN4O8 cuboctahedra that share corners with four equivalent Sr(2)N4O8 cuboctahedra, corners with eight equivalent Sr(1)N4O8 cuboctahedra, faces with two equivalent Sr(2)N4O8 cuboctahedra, faces with four equivalent Sr(1)N4O8 cuboctahedra, faces with two equivalent Ta(2)N2O4 octahedra, faces with two equivalent Ta(3)N2O4 octahedra, and faces with four equivalent Ta(1)N2O4 octahedra. There are three inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to one N(1), one N(2), one O(1), one O(2), and two equivalent O(3) atoms to form TaN2O4 octahedra that share corners with two equivalent Ta(1)N2O4 octahedra, corners with two equivalent Ta(2)N2O4 octahedra, corners with two equivalent Ta(3)N2O4 octahedra, faces with four equivalent Sr(1)N4O8 cuboctahedra, and faces with four equivalent Sr(2)N4O8 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-15°. In the second Ta site, Ta(2) is bonded to two equivalent N(2), two equivalent O(1), and two equivalent O(4) atoms to form TaN2O4 octahedra that share corners with two equivalent Ta(3)N2O4 octahedra, corners with four equivalent Ta(1)N2O4 octahedra, faces with four equivalent Sr(1)N4O8 cuboctahedra, and faces with four equivalent Sr(2)N4O8 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-15°. In the third Ta site, Ta(3) is bonded to two equivalent N(1), two equivalent O(2), and two equivalent O(4) atoms to form TaN2O4 octahedra that share corners with two equivalent Ta(2)N2O4 octahedra, corners with four equivalent Ta(1)N2O4 octahedra, faces with four equivalent Sr(1)N4O8 cuboctahedra, and faces with four equivalent Sr(2)N4O8 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-4°. There are two inequivalent N sites. In the first N site, N(1) is bonded in a distorted linear geometry to two equivalent Sr(1), two equivalent Sr(2), one Ta(1), and one Ta(3) atom. In the second N site, N(2) is bonded in a 2-coordinate geometry to two equivalent Sr(1), two equivalent Sr(2), one Ta(1), and one Ta(2) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to two equivalent Sr(1), two equivalent Sr(2), one Ta(1), and one Ta(2) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to two equivalent Sr(1), two equivalent Sr(2), one Ta(1), and one Ta(3) atom. In the third O site, O(3) is bonded in a distorted linear geometry to two equivalent Sr(1), two equivalent Sr(2), and two equivalent Ta(1) atoms. In the fourth O site, O(4) is bonded in a distorted linear geometry to two equivalent Sr(1), two equivalent Sr(2), one Ta(2), and one Ta(3) atom.
SrTaO2N is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to two equivalent N(1), two equivalent N(2), two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form SrN4O8 cuboctahedra that share corners with four equivalent Sr(1)N4O8 cuboctahedra, corners with eight equivalent Sr(2)N4O8 cuboctahedra, faces with two equivalent Sr(1)N4O8 cuboctahedra, faces with four equivalent Sr(2)N4O8 cuboctahedra, faces with two equivalent Ta(2)N2O4 octahedra, faces with two equivalent Ta(3)N2O4 octahedra, and faces with four equivalent Ta(1)N2O4 octahedra. Both Sr(1)-N(1) bond lengths are 2.96 Å. Both Sr(1)-N(2) bond lengths are 2.76 Å. Both Sr(1)-O(1) bond lengths are 3.06 Å. Both Sr(1)-O(2) bond lengths are 2.78 Å. Both Sr(1)-O(3) bond lengths are 2.89 Å. Both Sr(1)-O(4) bond lengths are 2.90 Å. In the second Sr site, Sr(2) is bonded to two equivalent N(1), two equivalent N(2), two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form SrN4O8 cuboctahedra that share corners with four equivalent Sr(2)N4O8 cuboctahedra, corners with eight equivalent Sr(1)N4O8 cuboctahedra, faces with two equivalent Sr(2)N4O8 cuboctahedra, faces with four equivalent Sr(1)N4O8 cuboctahedra, faces with two equivalent Ta(2)N2O4 octahedra, faces with two equivalent Ta(3)N2O4 octahedra, and faces with four equivalent Ta(1)N2O4 octahedra. Both Sr(2)-N(1) bond lengths are 2.79 Å. Both Sr(2)-N(2) bond lengths are 3.02 Å. Both Sr(2)-O(1) bond lengths are 2.73 Å. Both Sr(2)-O(2) bond lengths are 2.97 Å. Both Sr(2)-O(3) bond lengths are 2.90 Å. Both Sr(2)-O(4) bond lengths are 2.89 Å. There are three inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to one N(1), one N(2), one O(1), one O(2), and two equivalent O(3) atoms to form TaN2O4 octahedra that share corners with two equivalent Ta(1)N2O4 octahedra, corners with two equivalent Ta(2)N2O4 octahedra, corners with two equivalent Ta(3)N2O4 octahedra, faces with four equivalent Sr(1)N4O8 cuboctahedra, and faces with four equivalent Sr(2)N4O8 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-15°. The Ta(1)-N(1) bond length is 1.95 Å. The Ta(1)-N(2) bond length is 1.95 Å. The Ta(1)-O(1) bond length is 2.20 Å. The Ta(1)-O(2) bond length is 2.20 Å. Both Ta(1)-O(3) bond lengths are 2.03 Å. In the second Ta site, Ta(2) is bonded to two equivalent N(2), two equivalent O(1), and two equivalent O(4) atoms to form TaN2O4 octahedra that share corners with two equivalent Ta(3)N2O4 octahedra, corners with four equivalent Ta(1)N2O4 octahedra, faces with four equivalent Sr(1)N4O8 cuboctahedra, and faces with four equivalent Sr(2)N4O8 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-15°. Both Ta(2)-N(2) bond lengths are 2.05 Å. Both Ta(2)-O(1) bond lengths are 2.03 Å. Both Ta(2)-O(4) bond lengths are 2.02 Å. In the third Ta site, Ta(3) is bonded to two equivalent N(1), two equivalent O(2), and two equivalent O(4) atoms to form TaN2O4 octahedra that share corners with two equivalent Ta(2)N2O4 octahedra, corners with four equivalent Ta(1)N2O4 octahedra, faces with four equivalent Sr(1)N4O8 cuboctahedra, and faces with four equivalent Sr(2)N4O8 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-4°. Both Ta(3)-N(1) bond lengths are 2.05 Å. Both Ta(3)-O(2) bond lengths are 2.02 Å. Both Ta(3)-O(4) bond lengths are 2.03 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a distorted linear geometry to two equivalent Sr(1), two equivalent Sr(2), one Ta(1), and one Ta(3) atom. In the second N site, N(2) is bonded in a 2-coordinate geometry to two equivalent Sr(1), two equivalent Sr(2), one Ta(1), and one Ta(2) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to two equivalent Sr(1), two equivalent Sr(2), one Ta(1), and one Ta(2) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to two equivalent Sr(1), two equivalent Sr(2), one Ta(1), and one Ta(3) atom. In the third O site, O(3) is bonded in a distorted linear geometry to two equivalent Sr(1), two equivalent Sr(2), and two equivalent Ta(1) atoms. In the fourth O site, O(4) is bonded in a distorted linear geometry to two equivalent Sr(1), two equivalent Sr(2), one Ta(2), and one Ta(3) atom.