Materials Data on Sr2TaCu2O7 by Materials Project

Sr2TaCu2O7 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Sr2TaCu2O7 sheet oriented in the (0, 0, 1) direction. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.34–3.23 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.35–3.23 Å. In the third Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.35–3.23 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.34–3.23 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to four O2- atoms to form corner-sharing TaO4 tetrahedra. There are a spread of Ta–O bond distances ranging from 1.81–1.97 Å. In the second Ta5+ site, Ta5+ is bonded to four O2- atoms to form corner-sharing TaO4 tetrahedra. There are a spread of Ta–O bond distances ranging from 1.81–1.97 Å. There are four inequivalent Cu+2.50+ sites. In the first Cu+2.50+ site, Cu+2.50+ is bonded in a square co-planar geometry to four O2- atoms. There is one shorter (1.96 Å) and three longer (1.97 Å) Cu–O bond length. In the second Cu+2.50+ site, Cu+2.50+ is bonded in a square co-planar geometry to four O2- atoms. There is one shorter (1.96 Å) and three longer (1.97 Å) Cu–O bond length. In the third Cu+2.50+ site, Cu+2.50+ is bonded in a square co-planar geometry to four O2- atoms. There is three shorter (1.96 Å) and one longer (1.97 Å) Cu–O bond length. In the fourth Cu+2.50+ site, Cu+2.50+ is bonded in a square co-planar geometry to four O2- atoms. There is three shorter (1.96 Å) and one longer (1.97 Å) Cu–O bond length. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two Sr2+ and two Ta5+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two Sr2+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two Sr2+ and two Cu+2.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Sr2+ and two Cu+2.50+ atoms. In the fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Sr2+ and two Cu+2.50+ atoms. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Sr2+ and two Cu+2.50+ atoms. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two Sr2+ and two Cu+2.50+ atoms. In the eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Sr2+ and two Cu+2.50+ atoms. In the ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Sr2+ and two Cu+2.50+ atoms. In the tenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Sr2+ and two Cu+2.50+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+ and one Ta5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+ and one Ta5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+ and one Ta5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+ and one Ta5+ atom.

二钽二铜七氧化二锶（Sr2TaCu2O7）结晶于三斜晶系P1空间群。该结构为二维构型，包含一片沿(0, 0, 1)方向取向的Sr2TaCu2O7片层。存在四个不等价的锶离子（Sr²+）位点。在第一个Sr²+位点中，Sr²+以六配位构型与七个氧离子（O²-）原子成键，Sr-O键长分布范围为2.34~3.23 Å。在第二个Sr²+位点中，Sr²+以六配位构型与七个O²-原子成键，Sr-O键长分布范围为2.35~3.23 Å。在第三个Sr²+位点中，Sr²+以六配位构型与七个O²-原子成键，Sr-O键长分布范围为2.35~3.23 Å。在第四个Sr²+位点中，Sr²+以六配位构型与七个O²-原子成键，Sr-O键长分布范围为2.34~3.23 Å。存在两个不等价的钽离子（Ta⁵+）位点。在第一个Ta⁵+位点中，Ta⁵+与四个O²-原子成键，形成共顶点的TaO4四面体，Ta-O键长分布范围为1.81~1.97 Å。在第二个Ta⁵+位点中，Ta⁵+与四个O²-原子成键，形成共顶点的TaO4四面体，Ta-O键长分布范围为1.81~1.97 Å。存在四个不等价的铜离子（Cu^(+2.50)）位点。在第一个Cu^(+2.50)位点中，Cu^(+2.50)以平面正方形构型与四个O²-原子成键，存在1条较短的Cu-O键（1.96 Å）与3条较长的Cu-O键（1.97 Å）。在第二个Cu^(+2.50)位点中，Cu^(+2.50)以平面正方形构型与四个O²-原子成键，存在1条较短的Cu-O键（1.96 Å）与3条较长的Cu-O键（1.97 Å）。在第三个Cu^(+2.50)位点中，Cu^(+2.50)以平面正方形构型与四个O²-原子成键，存在3条较短的Cu-O键（1.96 Å）与1条较长的Cu-O键（1.97 Å）。在第四个Cu^(+2.50)位点中，Cu^(+2.50)以平面正方形构型与四个O²-原子成键，存在3条较短的Cu-O键（1.96 Å）与1条较长的Cu-O键（1.97 Å）。存在十四个不等价的O²-位点。在第一个O²-位点中，O²-以120°弯曲构型与2个Sr²+及2个Ta⁵+原子成键。在第二个O²-位点中，O²-以120°弯曲构型与2个Sr²+及2个Ta⁵+原子成键。在第三个O²-位点中，O²-以畸变跷跷板型构型与2个Sr²+及2个Cu^(+2.50)原子成键。在第四个O²-位点中，O²-以畸变跷跷板型构型与2个Sr²+及2个Cu^(+2.50)原子成键。在第五个O²-位点中，O²-以畸变跷跷板型构型与2个Sr²+及2个Cu^(+2.50)原子成键。在第六个O²-位点中，O²-以畸变跷跷板型构型与2个Sr²+及2个Cu^(+2.50)原子成键。在第七个O²-位点中，O²-以畸变跷跷板型构型与2个Sr²+及2个Cu^(+2.50)原子成键。在第八个O²-位点中，O²-以畸变跷跷板型构型与2个Sr²+及2个Cu^(+2.50)原子成键。在第九个O²-位点中，O²-以畸变跷跷板型构型与2个Sr²+及2个Cu^(+2.50)原子成键。在第十个O²-位点中，O²-以畸变跷跷板型构型与2个Sr²+及2个Cu^(+2.50)原子成键。在第十一个O²-位点中，O²-以畸变单键构型与2个Sr²+及1个Ta⁵+原子成键。在第十二个O²-位点中，O²-以畸变单键构型与2个Sr²+及1个Ta⁵+原子成键。在第十三个O²-位点中，O²-以畸变单键构型与2个Sr²+及1个Ta⁵+原子成键。在第十四个O²-位点中，O²-以畸变单键构型与2个Sr²+及1个Ta⁵+原子成键。