SrTaO2N is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Pm space group. There are three inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to two equivalent N(1), two equivalent N(2), one O(2), one O(3), two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form SrN4O8 cuboctahedra that share corners with two equivalent Sr(1)N4O8 cuboctahedra, corners with five equivalent Sr(2)N2O10 cuboctahedra, corners with five equivalent Sr(3)N6O6 cuboctahedra, faces with two equivalent Sr(2)N2O10 cuboctahedra, faces with two equivalent Sr(1)N4O8 cuboctahedra, faces with two equivalent Sr(3)N6O6 cuboctahedra, faces with two equivalent Ta(3)N3O3 octahedra, faces with two equivalent Ta(2)NO5 octahedra, and faces with four equivalent Ta(1)N2O4 octahedra. In the second Sr site, Sr(2) is bonded to two equivalent N(3), one O(1), one O(3), two equivalent O(2), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms to form SrN2O10 cuboctahedra that share corners with two equivalent Sr(2)N2O10 cuboctahedra, corners with five equivalent Sr(1)N4O8 cuboctahedra, corners with five equivalent Sr(3)N6O6 cuboctahedra, faces with two equivalent Sr(2)N2O10 cuboctahedra, faces with two equivalent Sr(1)N4O8 cuboctahedra, faces with two equivalent Sr(3)N6O6 cuboctahedra, faces with two equivalent Ta(1)N2O4 octahedra, faces with two equivalent Ta(3)N3O3 octahedra, and faces with four equivalent Ta(2)NO5 octahedra. In the third Sr site, Sr(3) is bonded to two equivalent N(1), two equivalent N(2), two equivalent N(3), one O(1), one O(2), two equivalent O(3), and two equivalent O(6) atoms to form SrN6O6 cuboctahedra that share corners with two equivalent Sr(3)N6O6 cuboctahedra, corners with five equivalent Sr(2)N2O10 cuboctahedra, corners with five equivalent Sr(1)N4O8 cuboctahedra, faces with two equivalent Sr(2)N2O10 cuboctahedra, faces with two equivalent Sr(1)N4O8 cuboctahedra, faces with two equivalent Sr(3)N6O6 cuboctahedra, faces with two equivalent Ta(1)N2O4 octahedra, faces with two equivalent Ta(2)NO5 octahedra, and faces with four equivalent Ta(3)N3O3 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(4), one O(5), and two equivalent O(1) atoms to form TaN2O4 octahedra that share corners with two equivalent Ta(1)N2O4 octahedra, corners with two equivalent Ta(3)N3O3 octahedra, corners with two equivalent Ta(2)NO5 octahedra, faces with two equivalent Sr(2)N2O10 cuboctahedra, faces with two equivalent Sr(3)N6O6 cuboctahedra, and faces with four equivalent Sr(1)N4O8 cuboctahedra. The corner-sharing octahedral tilt angles range from 3-12°. In the second Ta site, Ta(2) is bonded to one N(3), one O(4), one O(5), one O(6), and two equivalent O(2) atoms to form TaNO5 octahedra that share corners with two equivalent Ta(1)N2O4 octahedra, corners with two equivalent Ta(3)N3O3 octahedra, corners with two equivalent Ta(2)NO5 octahedra, faces with two equivalent Sr(1)N4O8 cuboctahedra, faces with two equivalent Sr(3)N6O6 cuboctahedra, and faces with four equivalent Sr(2)N2O10 cuboctahedra. The corner-sharing octahedral tilt angles range from 3-11°. In the third Ta site, Ta(3) is bonded to one N(1), one N(2), one N(3), one O(6), and two equivalent O(3) atoms to form TaN3O3 octahedra that share corners with two equivalent Ta(1)N2O4 octahedra, corners with two equivalent Ta(3)N3O3 octahedra, corners with two equivalent Ta(2)NO5 octahedra, faces with two equivalent Sr(2)N2O10 cuboctahedra, faces with two equivalent Sr(1)N4O8 cuboctahedra, and faces with four equivalent Sr(3)N6O6 cuboctahedra. The corner-sharing octahedral tilt angles range from 3-11°. There are three 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(3), one Ta(1), and one Ta(3) atom. In the second N site, N(2) is bonded in a distorted linear geometry to two equivalent Sr(1), two equivalent Sr(3), one Ta(1), and one Ta(3) atom. In the third N site, N(3) is bonded in a distorted linear geometry to two equivalent Sr(2), two equivalent Sr(3), one Ta(2), and one Ta(3) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Sr(2), one Sr(3), two equivalent Sr(1), and two equivalent Ta(1) atoms. In the second O site, O(2) is bonded in a distorted linear geometry to one Sr(1), one Sr(3), two equivalent Sr(2), and two equivalent Ta(2) atoms. In the third O site, O(3) is bonded in a distorted linear geometry to one Sr(1), one Sr(2), two equivalent Sr(3), and two equivalent Ta(3) atoms. In the fourth O site, O(4) is bonded to two equivalent Sr(1), two equivalent Sr(2), one Ta(1), and one Ta(2) atom to form a mixture of distorted corner, edge, and face-sharing OSr4Ta2 octahedra. The corner-sharing octahedral tilt angles are 58°. In the fifth O site, O(5) is bonded in a distorted linear geometry to two equivalent Sr(1), two equivalent Sr(2), one Ta(1), and one Ta(2) atom. In the sixth O site, O(6) is bonded to two equivalent Sr(2), two equivalent Sr(3), one Ta(2), and one Ta(3) atom to form a mixture of distorted corner, edge, and face-sharing OSr4Ta2 octahedra. The corner-sharing octahedral tilt angles are 58°.
SrTaO2N is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Pm space group. There are three inequivalent Sr sites. In the first Sr site, Sr(1) is bonded to two equivalent N(1), two equivalent N(2), one O(2), one O(3), two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form SrN4O8 cuboctahedra that share corners with two equivalent Sr(1)N4O8 cuboctahedra, corners with five equivalent Sr(2)N2O10 cuboctahedra, corners with five equivalent Sr(3)N6O6 cuboctahedra, faces with two equivalent Sr(2)N2O10 cuboctahedra, faces with two equivalent Sr(1)N4O8 cuboctahedra, faces with two equivalent Sr(3)N6O6 cuboctahedra, faces with two equivalent Ta(3)N3O3 octahedra, faces with two equivalent Ta(2)NO5 octahedra, and faces with four equivalent Ta(1)N2O4 octahedra. Both Sr(1)-N(1) bond lengths are 2.93 Å. Both Sr(1)-N(2) bond lengths are 2.87 Å. The Sr(1)-O(2) bond length is 2.79 Å. The Sr(1)-O(3) bond length is 3.03 Å. Both Sr(1)-O(1) bond lengths are 2.90 Å. Both Sr(1)-O(4) bond lengths are 2.87 Å. Both Sr(1)-O(5) bond lengths are 2.83 Å. In the second Sr site, Sr(2) is bonded to two equivalent N(3), one O(1), one O(3), two equivalent O(2), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms to form SrN2O10 cuboctahedra that share corners with two equivalent Sr(2)N2O10 cuboctahedra, corners with five equivalent Sr(1)N4O8 cuboctahedra, corners with five equivalent Sr(3)N6O6 cuboctahedra, faces with two equivalent Sr(2)N2O10 cuboctahedra, faces with two equivalent Sr(1)N4O8 cuboctahedra, faces with two equivalent Sr(3)N6O6 cuboctahedra, faces with two equivalent Ta(1)N2O4 octahedra, faces with two equivalent Ta(3)N3O3 octahedra, and faces with four equivalent Ta(2)NO5 octahedra. Both Sr(2)-N(3) bond lengths are 2.88 Å. The Sr(2)-O(1) bond length is 2.77 Å. The Sr(2)-O(3) bond length is 2.83 Å. There is one shorter (2.78 Å) and one longer (3.02 Å) Sr(2)-O(2) bond length. Both Sr(2)-O(4) bond lengths are 2.81 Å. Both Sr(2)-O(5) bond lengths are 2.94 Å. Both Sr(2)-O(6) bond lengths are 2.82 Å. In the third Sr site, Sr(3) is bonded to two equivalent N(1), two equivalent N(2), two equivalent N(3), one O(1), one O(2), two equivalent O(3), and two equivalent O(6) atoms to form SrN6O6 cuboctahedra that share corners with two equivalent Sr(3)N6O6 cuboctahedra, corners with five equivalent Sr(2)N2O10 cuboctahedra, corners with five equivalent Sr(1)N4O8 cuboctahedra, faces with two equivalent Sr(2)N2O10 cuboctahedra, faces with two equivalent Sr(1)N4O8 cuboctahedra, faces with two equivalent Sr(3)N6O6 cuboctahedra, faces with two equivalent Ta(1)N2O4 octahedra, faces with two equivalent Ta(2)NO5 octahedra, and faces with four equivalent Ta(3)N3O3 octahedra. Both Sr(3)-N(1) bond lengths are 2.83 Å. Both Sr(3)-N(2) bond lengths are 2.92 Å. Both Sr(3)-N(3) bond lengths are 2.89 Å. The Sr(3)-O(1) bond length is 3.05 Å. The Sr(3)-O(2) bond length is 2.97 Å. There is one shorter (2.80 Å) and one longer (3.00 Å) Sr(3)-O(3) bond length. Both Sr(3)-O(6) 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(4), one O(5), and two equivalent O(1) atoms to form TaN2O4 octahedra that share corners with two equivalent Ta(1)N2O4 octahedra, corners with two equivalent Ta(3)N3O3 octahedra, corners with two equivalent Ta(2)NO5 octahedra, faces with two equivalent Sr(2)N2O10 cuboctahedra, faces with two equivalent Sr(3)N6O6 cuboctahedra, and faces with four equivalent Sr(1)N4O8 cuboctahedra. The corner-sharing octahedral tilt angles range from 3-12°. The Ta(1)-N(1) bond length is 1.97 Å. The Ta(1)-N(2) bond length is 2.00 Å. The Ta(1)-O(4) bond length is 2.12 Å. The Ta(1)-O(5) bond length is 2.13 Å. Both Ta(1)-O(1) bond lengths are 2.02 Å. In the second Ta site, Ta(2) is bonded to one N(3), one O(4), one O(5), one O(6), and two equivalent O(2) atoms to form TaNO5 octahedra that share corners with two equivalent Ta(1)N2O4 octahedra, corners with two equivalent Ta(3)N3O3 octahedra, corners with two equivalent Ta(2)NO5 octahedra, faces with two equivalent Sr(1)N4O8 cuboctahedra, faces with two equivalent Sr(3)N6O6 cuboctahedra, and faces with four equivalent Sr(2)N2O10 cuboctahedra. The corner-sharing octahedral tilt angles range from 3-11°. The Ta(2)-N(3) bond length is 1.93 Å. The Ta(2)-O(4) bond length is 2.17 Å. The Ta(2)-O(5) bond length is 2.02 Å. The Ta(2)-O(6) bond length is 2.01 Å. Both Ta(2)-O(2) bond lengths are 2.02 Å. In the third Ta site, Ta(3) is bonded to one N(1), one N(2), one N(3), one O(6), and two equivalent O(3) atoms to form TaN3O3 octahedra that share corners with two equivalent Ta(1)N2O4 octahedra, corners with two equivalent Ta(3)N3O3 octahedra, corners with two equivalent Ta(2)NO5 octahedra, faces with two equivalent Sr(2)N2O10 cuboctahedra, faces with two equivalent Sr(1)N4O8 cuboctahedra, and faces with four equivalent Sr(3)N6O6 cuboctahedra. The corner-sharing octahedral tilt angles range from 3-11°. The Ta(3)-N(1) bond length is 2.06 Å. The Ta(3)-N(2) bond length is 1.95 Å. The Ta(3)-N(3) bond length is 2.11 Å. The Ta(3)-O(6) bond length is 2.18 Å. Both Ta(3)-O(3) bond lengths are 2.02 Å. There are three 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(3), one Ta(1), and one Ta(3) atom. In the second N site, N(2) is bonded in a distorted linear geometry to two equivalent Sr(1), two equivalent Sr(3), one Ta(1), and one Ta(3) atom. In the third N site, N(3) is bonded in a distorted linear geometry to two equivalent Sr(2), two equivalent Sr(3), one Ta(2), and one Ta(3) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Sr(2), one Sr(3), two equivalent Sr(1), and two equivalent Ta(1) atoms. In the second O site, O(2) is bonded in a distorted linear geometry to one Sr(1), one Sr(3), two equivalent Sr(2), and two equivalent Ta(2) atoms. In the third O site, O(3) is bonded in a distorted linear geometry to one Sr(1), one Sr(2), two equivalent Sr(3), and two equivalent Ta(3) atoms. In the fourth O site, O(4) is bonded to two equivalent Sr(1), two equivalent Sr(2), one Ta(1), and one Ta(2) atom to form a mixture of distorted corner, edge, and face-sharing OSr4Ta2 octahedra. The corner-sharing octahedral tilt angles are 58°. In the fifth O site, O(5) is bonded in a distorted linear geometry to two equivalent Sr(1), two equivalent Sr(2), one Ta(1), and one Ta(2) atom. In the sixth O site, O(6) is bonded to two equivalent Sr(2), two equivalent Sr(3), one Ta(2), and one Ta(3) atom to form a mixture of distorted corner, edge, and face-sharing OSr4Ta2 octahedra. The corner-sharing octahedral tilt angles are 58°.