SrTaO2N is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. There are four inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 12-coordinate geometry to one N(2), one N(3), two equivalent N(4), one O(2), one O(3), one O(4), one O(5), one O(7), one O(8), and two equivalent O(6) atoms. In the second Sr site, Sr(2) is bonded in a 11-coordinate geometry to one N(2), one N(3), two equivalent N(4), one O(2), one O(3), one O(4), one O(5), one O(7), and two equivalent O(6) atoms. In the third Sr site, Sr(3) is bonded in a 12-coordinate geometry to one N(2), one N(3), two equivalent N(1), one O(2), one O(3), one O(4), one O(5), one O(7), one O(8), and two equivalent O(1) atoms. In the fourth Sr site, Sr(4) is bonded in a 12-coordinate geometry to one N(2), one N(3), two equivalent N(1), one O(2), one O(3), one O(4), one O(5), one O(7), one O(8), and two equivalent O(1) atoms. There are four inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to one N(4), one O(1), one O(3), one O(4), one O(7), and one O(8) atom to form TaNO5 octahedra that share corners with two equivalent Ta(2)N3O3 octahedra and corners with four equivalent Ta(3)NO5 octahedra. The corner-sharing octahedral tilt angles range from 7-20°. In the second Ta site, Ta(2) is bonded to one N(2), one N(3), one N(4), one O(1), one O(2), and one O(5) atom to form TaN3O3 octahedra that share corners with two equivalent Ta(1)NO5 octahedra and corners with four equivalent Ta(4)N3O3 octahedra. The corner-sharing octahedral tilt angles range from 7-20°. In the third Ta site, Ta(3) is bonded to one N(1), one O(3), one O(4), one O(6), one O(7), and one O(8) atom to form TaNO5 octahedra that share corners with two equivalent Ta(4)N3O3 octahedra and corners with four equivalent Ta(1)NO5 octahedra. The corner-sharing octahedral tilt angles range from 11-18°. In the fourth Ta site, Ta(4) is bonded to one N(1), one N(2), one N(3), one O(2), one O(5), and one O(6) atom to form TaN3O3 octahedra that share corners with two equivalent Ta(3)NO5 octahedra and corners with four equivalent Ta(2)N3O3 octahedra. The corner-sharing octahedral tilt angles range from 9-18°. There are four inequivalent N sites. In the first N site, N(1) is bonded in a 2-coordinate geometry to two equivalent Sr(3), two equivalent Sr(4), one Ta(3), and one Ta(4) atom. In the second N site, N(2) is bonded in a 2-coordinate geometry to one Sr(1), one Sr(2), one Sr(3), one Sr(4), one Ta(2), and one Ta(4) atom. In the third N site, N(3) is bonded in a 2-coordinate geometry to one Sr(1), one Sr(2), one Sr(3), one Sr(4), one Ta(2), and one Ta(4) atom. In the fourth N site, N(4) 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 eight inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Sr(3), two equivalent Sr(4), one Ta(1), and one Ta(2) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Sr(1), one Sr(2), one Sr(3), one Sr(4), one Ta(2), and one Ta(4) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Sr(1), one Sr(2), one Sr(3), one Sr(4), one Ta(1), and one Ta(3) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Sr(1), one Sr(2), one Sr(3), one Sr(4), one Ta(1), and one Ta(3) atom. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to one Sr(1), one Sr(2), one Sr(3), one Sr(4), one Ta(2), and one Ta(4) atom. In the sixth O site, O(6) is bonded in a 6-coordinate geometry to two equivalent Sr(1), two equivalent Sr(2), one Ta(3), and one Ta(4) atom. In the seventh O site, O(7) is bonded in a 2-coordinate geometry to one Sr(1), one Sr(2), one Sr(3), one Sr(4), one Ta(1), and one Ta(3) atom. In the eighth O site, O(8) is bonded in a 2-coordinate geometry to one Sr(1), one Sr(3), one Sr(4), one Ta(1), and one Ta(3) atom.
SrTaO2N is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. There are four inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 12-coordinate geometry to one N(2), one N(3), two equivalent N(4), one O(2), one O(3), one O(4), one O(5), one O(7), one O(8), and two equivalent O(6) atoms. The Sr(1)-N(2) bond length is 3.01 Å. The Sr(1)-N(3) bond length is 2.78 Å. There is one shorter (2.83 Å) and one longer (2.92 Å) Sr(1)-N(4) bond length. The Sr(1)-O(2) bond length is 2.54 Å. The Sr(1)-O(3) bond length is 2.71 Å. The Sr(1)-O(4) bond length is 3.04 Å. The Sr(1)-O(5) bond length is 2.86 Å. The Sr(1)-O(7) bond length is 3.26 Å. The Sr(1)-O(8) bond length is 2.93 Å. There is one shorter (2.64 Å) and one longer (3.11 Å) Sr(1)-O(6) bond length. In the second Sr site, Sr(2) is bonded in a 11-coordinate geometry to one N(2), one N(3), two equivalent N(4), one O(2), one O(3), one O(4), one O(5), one O(7), and two equivalent O(6) atoms. The Sr(2)-N(2) bond length is 2.79 Å. The Sr(2)-N(3) bond length is 3.09 Å. There is one shorter (2.74 Å) and one longer (3.01 Å) Sr(2)-N(4) bond length. The Sr(2)-O(2) bond length is 2.77 Å. The Sr(2)-O(3) bond length is 2.95 Å. The Sr(2)-O(4) bond length is 2.70 Å. The Sr(2)-O(5) bond length is 2.54 Å. The Sr(2)-O(7) bond length is 2.95 Å. There is one shorter (2.77 Å) and one longer (3.00 Å) Sr(2)-O(6) bond length. In the third Sr site, Sr(3) is bonded in a 12-coordinate geometry to one N(2), one N(3), two equivalent N(1), one O(2), one O(3), one O(4), one O(5), one O(7), one O(8), and two equivalent O(1) atoms. The Sr(3)-N(2) bond length is 2.67 Å. The Sr(3)-N(3) bond length is 2.82 Å. There is one shorter (2.80 Å) and one longer (2.95 Å) Sr(3)-N(1) bond length. The Sr(3)-O(2) bond length is 3.12 Å. The Sr(3)-O(3) bond length is 3.23 Å. The Sr(3)-O(4) bond length is 2.85 Å. The Sr(3)-O(5) bond length is 2.76 Å. The Sr(3)-O(7) bond length is 2.70 Å. The Sr(3)-O(8) bond length is 2.97 Å. There is one shorter (2.55 Å) and one longer (3.20 Å) Sr(3)-O(1) bond length. In the fourth Sr site, Sr(4) is bonded in a 12-coordinate geometry to one N(2), one N(3), two equivalent N(1), one O(2), one O(3), one O(4), one O(5), one O(7), one O(8), and two equivalent O(1) atoms. The Sr(4)-N(2) bond length is 2.77 Å. The Sr(4)-N(3) bond length is 2.67 Å. There is one shorter (2.67 Å) and one longer (3.08 Å) Sr(4)-N(1) bond length. The Sr(4)-O(2) bond length is 2.78 Å. The Sr(4)-O(3) bond length is 2.86 Å. The Sr(4)-O(4) bond length is 3.30 Å. The Sr(4)-O(5) bond length is 3.19 Å. The Sr(4)-O(7) bond length is 2.90 Å. The Sr(4)-O(8) bond length is 2.68 Å. There is one shorter (2.70 Å) and one longer (3.06 Å) Sr(4)-O(1) bond length. There are four inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to one N(4), one O(1), one O(3), one O(4), one O(7), and one O(8) atom to form TaNO5 octahedra that share corners with two equivalent Ta(2)N3O3 octahedra and corners with four equivalent Ta(3)NO5 octahedra. The corner-sharing octahedral tilt angles range from 7-20°. The Ta(1)-N(4) bond length is 1.91 Å. The Ta(1)-O(1) bond length is 2.17 Å. The Ta(1)-O(3) bond length is 2.08 Å. The Ta(1)-O(4) bond length is 2.06 Å. The Ta(1)-O(7) bond length is 2.04 Å. The Ta(1)-O(8) bond length is 2.03 Å. In the second Ta site, Ta(2) is bonded to one N(2), one N(3), one N(4), one O(1), one O(2), and one O(5) atom to form TaN3O3 octahedra that share corners with two equivalent Ta(1)NO5 octahedra and corners with four equivalent Ta(4)N3O3 octahedra. The corner-sharing octahedral tilt angles range from 7-20°. The Ta(2)-N(2) bond length is 1.99 Å. The Ta(2)-N(3) bond length is 1.95 Å. The Ta(2)-N(4) bond length is 2.09 Å. The Ta(2)-O(1) bond length is 2.09 Å. The Ta(2)-O(2) bond length is 2.16 Å. The Ta(2)-O(5) bond length is 2.10 Å. In the third Ta site, Ta(3) is bonded to one N(1), one O(3), one O(4), one O(6), one O(7), and one O(8) atom to form TaNO5 octahedra that share corners with two equivalent Ta(4)N3O3 octahedra and corners with four equivalent Ta(1)NO5 octahedra. The corner-sharing octahedral tilt angles range from 11-18°. The Ta(3)-N(1) bond length is 1.94 Å. The Ta(3)-O(3) bond length is 2.02 Å. The Ta(3)-O(4) bond length is 2.03 Å. The Ta(3)-O(6) bond length is 2.11 Å. The Ta(3)-O(7) bond length is 2.07 Å. The Ta(3)-O(8) bond length is 2.08 Å. In the fourth Ta site, Ta(4) is bonded to one N(1), one N(2), one N(3), one O(2), one O(5), and one O(6) atom to form TaN3O3 octahedra that share corners with two equivalent Ta(3)NO5 octahedra and corners with four equivalent Ta(2)N3O3 octahedra. The corner-sharing octahedral tilt angles range from 9-18°. The Ta(4)-N(1) bond length is 2.03 Å. The Ta(4)-N(2) bond length is 1.97 Å. The Ta(4)-N(3) bond length is 2.01 Å. The Ta(4)-O(2) bond length is 2.07 Å. The Ta(4)-O(5) bond length is 2.12 Å. The Ta(4)-O(6) bond length is 2.16 Å. There are four inequivalent N sites. In the first N site, N(1) is bonded in a 2-coordinate geometry to two equivalent Sr(3), two equivalent Sr(4), one Ta(3), and one Ta(4) atom. In the second N site, N(2) is bonded in a 2-coordinate geometry to one Sr(1), one Sr(2), one Sr(3), one Sr(4), one Ta(2), and one Ta(4) atom. In the third N site, N(3) is bonded in a 2-coordinate geometry to one Sr(1), one Sr(2), one Sr(3), one Sr(4), one Ta(2), and one Ta(4) atom. In the fourth N site, N(4) 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 eight inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Sr(3), two equivalent Sr(4), one Ta(1), and one Ta(2) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Sr(1), one Sr(2), one Sr(3), one Sr(4), one Ta(2), and one Ta(4) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Sr(1), one Sr(2), one Sr(3), one Sr(4), one Ta(1), and one Ta(3) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Sr(1), one Sr(2), one Sr(3), one Sr(4), one Ta(1), and one Ta(3) atom. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to one Sr(1), one Sr(2), one Sr(3), one Sr(4), one Ta(2), and one Ta(4) atom. In the sixth O site, O(6) is bonded in a 6-coordinate geometry to two equivalent Sr(1), two equivalent Sr(2), one Ta(3), and one Ta(4) atom. In the seventh O site, O(7) is bonded in a 2-coordinate geometry to one Sr(1), one Sr(2), one Sr(3), one Sr(4), one Ta(1), and one Ta(3) atom. In the eighth O site, O(8) is bonded in a 2-coordinate geometry to one Sr(1), one Sr(3), one Sr(4), one Ta(1), and one Ta(3) atom.