NaTaO3 crystallizes in the triclinic P1 space group. There are eight inequivalent Na sites. In the first Na site, Na(1) is bonded in a distorted bent 150 degrees geometry to one O(10), one O(12), and one O(16) atom. In the second Na site, Na(2) is bonded in a 5-coordinate geometry to one O(11), one O(17), one O(4), one O(7), and one O(8) atom. In the third Na site, Na(3) is bonded in a bent 120 degrees geometry to one O(17) and one O(2) atom. In the fourth Na site, Na(4) is bonded in a 2-coordinate geometry to one O(1), one O(11), and one O(16) atom. In the fifth Na site, Na(5) is bonded in a distorted single-bond geometry to one O(13), one O(14), one O(21), and one O(6) atom. In the sixth Na site, Na(6) is bonded in a 1-coordinate geometry to one O(16) and one O(20) atom. In the seventh Na site, Na(7) is bonded in a distorted linear geometry to one O(20), one O(21), and one O(9) atom. In the eighth Na site, Na(8) is bonded in a 1-coordinate geometry to one O(1), one O(11), one O(14), one O(22), and one O(9) atom. There are eight inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a 4-coordinate geometry to one O(1), one O(22), one O(23), and one O(3) atom. In the second Ta site, Ta(2) is bonded in a 3-coordinate geometry to one O(11), one O(17), one O(5), and one O(7) atom. In the third Ta site, Ta(3) is bonded in a 6-coordinate geometry to one O(14), one O(17), one O(22), one O(3), one O(6), and one O(8) atom. In the fourth Ta site, Ta(4) is bonded in a 4-coordinate geometry to one O(19), one O(24), one O(4), and one O(7) atom. In the fifth Ta site, Ta(5) is bonded in a distorted linear geometry to one O(15), one O(18), one O(20), and one O(9) atom. In the sixth Ta site, Ta(6) is bonded in a 4-coordinate geometry to one O(13), one O(21), one O(24), and one O(6) atom. In the seventh Ta site, Ta(7) is bonded in a 5-coordinate geometry to one O(1), one O(14), one O(21), one O(23), and one O(8) atom. In the eighth Ta site, Ta(8) is bonded in a 3-coordinate geometry to one O(16), one O(19), one O(2), and one O(4) atom. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Na(4), one Na(8), one Ta(1), and one Ta(7) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Na(3) and one Ta(8) atom. In the third O site, O(3) is bonded in a single-bond geometry to one Ta(1) and one Ta(3) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Na(2), one Ta(4), and one Ta(8) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to one Ta(2) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Na(5), one Ta(3), one Ta(6), and one O(13) atom. In the seventh O site, O(7) is bonded in a 2-coordinate geometry to one Na(2), one Ta(2), and one Ta(4) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Na(2), one Ta(3), and one Ta(7) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Na(7), one Na(8), and one Ta(5) atom. In the tenth O site, O(10) is bonded in a single-bond geometry to one Na(1) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Na(2), one Na(4), one Na(8), and one Ta(2) atom. In the twelfth O site, O(12) is bonded in a distorted single-bond geometry to one Na(1) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 150 degrees geometry to one Na(5), one Ta(6), and one O(6) atom. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to one Na(5), one Na(8), one Ta(3), and one Ta(7) atom. In the fifteenth O site, O(15) is bonded in a single-bond geometry to one Ta(5) atom. In the sixteenth O site, O(16) is bonded in a 4-coordinate geometry to one Na(1), one Na(4), one Na(6), and one Ta(8) atom. In the seventeenth O site, O(17) is bonded in a 4-coordinate geometry to one Na(2), one Na(3), one Ta(2), and one Ta(3) atom. In the eighteenth O site, O(18) is bonded in a single-bond geometry to one Ta(5) and one O(22) atom. In the nineteenth O site, O(19) is bonded in a 1-coordinate geometry to one Ta(4) and one Ta(8) atom. In the twentieth O site, O(20) is bonded in a distorted trigonal non-coplanar geometry to one Na(6), one Na(7), and one Ta(5) atom. In the twenty-first O site, O(21) is bonded in a 5-coordinate geometry to one Na(5), one Na(7), one Ta(6), one Ta(7), and one O(24) atom. In the twenty-second O site, O(22) is bonded in a 4-coordinate geometry to one Na(8), one Ta(1), one Ta(3), and one O(18) atom. In the twenty-third O site, O(23) is bonded in a 2-coordinate geometry to one Ta(1) and one Ta(7) atom. In the twenty-fourth O site, O(24) is bonded in a 2-coordinate geometry to one Ta(4), one Ta(6), and one O(21) atom.
NaTaO3 crystallizes in the triclinic P1 space group. There are eight inequivalent Na sites. In the first Na site, Na(1) is bonded in a distorted bent 150 degrees geometry to one O(10), one O(12), and one O(16) atom. The Na(1)-O(10) bond length is 1.49 Å. The Na(1)-O(12) bond length is 1.68 Å. The Na(1)-O(16) bond length is 2.43 Å. In the second Na site, Na(2) is bonded in a 5-coordinate geometry to one O(11), one O(17), one O(4), one O(7), and one O(8) atom. The Na(2)-O(11) bond length is 2.90 Å. The Na(2)-O(17) bond length is 2.25 Å. The Na(2)-O(4) bond length is 2.89 Å. The Na(2)-O(7) bond length is 2.87 Å. The Na(2)-O(8) bond length is 2.82 Å. In the third Na site, Na(3) is bonded in a bent 120 degrees geometry to one O(17) and one O(2) atom. The Na(3)-O(17) bond length is 1.78 Å. The Na(3)-O(2) bond length is 2.21 Å. In the fourth Na site, Na(4) is bonded in a 2-coordinate geometry to one O(1), one O(11), and one O(16) atom. The Na(4)-O(1) bond length is 2.60 Å. The Na(4)-O(11) bond length is 2.00 Å. The Na(4)-O(16) bond length is 2.33 Å. In the fifth Na site, Na(5) is bonded in a distorted single-bond geometry to one O(13), one O(14), one O(21), and one O(6) atom. The Na(5)-O(13) bond length is 1.79 Å. The Na(5)-O(14) bond length is 2.84 Å. The Na(5)-O(21) bond length is 2.71 Å. The Na(5)-O(6) bond length is 2.38 Å. In the sixth Na site, Na(6) is bonded in a 1-coordinate geometry to one O(16) and one O(20) atom. The Na(6)-O(16) bond length is 1.70 Å. The Na(6)-O(20) bond length is 2.57 Å. In the seventh Na site, Na(7) is bonded in a distorted linear geometry to one O(20), one O(21), and one O(9) atom. The Na(7)-O(20) bond length is 2.14 Å. The Na(7)-O(21) bond length is 2.91 Å. The Na(7)-O(9) bond length is 1.99 Å. In the eighth Na site, Na(8) is bonded in a 1-coordinate geometry to one O(1), one O(11), one O(14), one O(22), and one O(9) atom. The Na(8)-O(1) bond length is 1.90 Å. The Na(8)-O(11) bond length is 2.52 Å. The Na(8)-O(14) bond length is 2.61 Å. The Na(8)-O(22) bond length is 2.63 Å. The Na(8)-O(9) bond length is 2.52 Å. There are eight inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a 4-coordinate geometry to one O(1), one O(22), one O(23), and one O(3) atom. The Ta(1)-O(1) bond length is 1.94 Å. The Ta(1)-O(22) bond length is 1.91 Å. The Ta(1)-O(23) bond length is 1.92 Å. The Ta(1)-O(3) bond length is 1.39 Å. In the second Ta site, Ta(2) is bonded in a 3-coordinate geometry to one O(11), one O(17), one O(5), and one O(7) atom. The Ta(2)-O(11) bond length is 2.08 Å. The Ta(2)-O(17) bond length is 2.71 Å. The Ta(2)-O(5) bond length is 1.26 Å. The Ta(2)-O(7) bond length is 1.64 Å. In the third Ta site, Ta(3) is bonded in a 6-coordinate geometry to one O(14), one O(17), one O(22), one O(3), one O(6), and one O(8) atom. The Ta(3)-O(14) bond length is 2.10 Å. The Ta(3)-O(17) bond length is 2.24 Å. The Ta(3)-O(22) bond length is 2.16 Å. The Ta(3)-O(3) bond length is 2.59 Å. The Ta(3)-O(6) bond length is 2.10 Å. The Ta(3)-O(8) bond length is 2.28 Å. In the fourth Ta site, Ta(4) is bonded in a 4-coordinate geometry to one O(19), one O(24), one O(4), and one O(7) atom. The Ta(4)-O(19) bond length is 2.31 Å. The Ta(4)-O(24) bond length is 2.28 Å. The Ta(4)-O(4) bond length is 2.20 Å. The Ta(4)-O(7) bond length is 2.02 Å. In the fifth Ta site, Ta(5) is bonded in a distorted linear geometry to one O(15), one O(18), one O(20), and one O(9) atom. The Ta(5)-O(15) bond length is 1.59 Å. The Ta(5)-O(18) bond length is 1.48 Å. The Ta(5)-O(20) bond length is 2.50 Å. The Ta(5)-O(9) bond length is 2.53 Å. In the sixth Ta site, Ta(6) is bonded in a 4-coordinate geometry to one O(13), one O(21), one O(24), and one O(6) atom. The Ta(6)-O(13) bond length is 1.86 Å. The Ta(6)-O(21) bond length is 1.94 Å. The Ta(6)-O(24) bond length is 1.48 Å. The Ta(6)-O(6) bond length is 2.17 Å. In the seventh Ta site, Ta(7) is bonded in a 5-coordinate geometry to one O(1), one O(14), one O(21), one O(23), and one O(8) atom. The Ta(7)-O(1) bond length is 2.41 Å. The Ta(7)-O(14) bond length is 1.73 Å. The Ta(7)-O(21) bond length is 2.60 Å. The Ta(7)-O(23) bond length is 2.24 Å. The Ta(7)-O(8) bond length is 1.58 Å. In the eighth Ta site, Ta(8) is bonded in a 3-coordinate geometry to one O(16), one O(19), one O(2), and one O(4) atom. The Ta(8)-O(16) bond length is 2.74 Å. The Ta(8)-O(19) bond length is 1.63 Å. The Ta(8)-O(2) bond length is 1.85 Å. The Ta(8)-O(4) bond length is 1.64 Å. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Na(4), one Na(8), one Ta(1), and one Ta(7) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Na(3) and one Ta(8) atom. In the third O site, O(3) is bonded in a single-bond geometry to one Ta(1) and one Ta(3) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Na(2), one Ta(4), and one Ta(8) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to one Ta(2) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Na(5), one Ta(3), one Ta(6), and one O(13) atom. The O(6)-O(13) bond length is 1.86 Å. In the seventh O site, O(7) is bonded in a 2-coordinate geometry to one Na(2), one Ta(2), and one Ta(4) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Na(2), one Ta(3), and one Ta(7) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Na(7), one Na(8), and one Ta(5) atom. In the tenth O site, O(10) is bonded in a single-bond geometry to one Na(1) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Na(2), one Na(4), one Na(8), and one Ta(2) atom. In the twelfth O site, O(12) is bonded in a distorted single-bond geometry to one Na(1) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 150 degrees geometry to one Na(5), one Ta(6), and one O(6) atom. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to one Na(5), one Na(8), one Ta(3), and one Ta(7) atom. In the fifteenth O site, O(15) is bonded in a single-bond geometry to one Ta(5) atom. In the sixteenth O site, O(16) is bonded in a 4-coordinate geometry to one Na(1), one Na(4), one Na(6), and one Ta(8) atom. In the seventeenth O site, O(17) is bonded in a 4-coordinate geometry to one Na(2), one Na(3), one Ta(2), and one Ta(3) atom. In the eighteenth O site, O(18) is bonded in a single-bond geometry to one Ta(5) and one O(22) atom. The O(18)-O(22) bond length is 1.72 Å. In the nineteenth O site, O(19) is bonded in a 1-coordinate geometry to one Ta(4) and one Ta(8) atom. In the twentieth O site, O(20) is bonded in a distorted trigonal non-coplanar geometry to one Na(6), one Na(7), and one Ta(5) atom. In the twenty-first O site, O(21) is bonded in a 5-coordinate geometry to one Na(5), one Na(7), one Ta(6), one Ta(7), and one O(24) atom. The O(21)-O(24) bond length is 1.77 Å. In the twenty-second O site, O(22) is bonded in a 4-coordinate geometry to one Na(8), one Ta(1), one Ta(3), and one O(18) atom. In the twenty-third O site, O(23) is bonded in a 2-coordinate geometry to one Ta(1) and one Ta(7) atom. In the twenty-fourth O site, O(24) is bonded in a 2-coordinate geometry to one Ta(4), one Ta(6), and one O(21) atom.