Materials Data on KIO3 by Materials Project

KIO3 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of two hypoiodous acid molecules and one K2O5I sheet oriented in the (1, 1, -1) direction. In the K2O5I sheet, there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.24–2.39 Å. In the second K1+ site, K1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.22–2.36 Å. In the third K1+ site, K1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.22–2.39 Å. In the fourth K1+ site, K1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.26–2.39 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and one I5+ atom. The O–I bond length is 2.28 Å. In the second O2- site, O2- is bonded in a distorted linear geometry to two K1+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one I5+ atom. The O–I bond length is 1.72 Å. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two K1+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two I5+ atoms. There is one shorter (1.95 Å) and one longer (2.01 Å) O–I bond length. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and one I5+ atom. The O–I bond length is 2.16 Å. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 2-coordinate geometry to two O2- atoms. In the second I5+ site, I5+ is bonded in a 1-coordinate geometry to three O2- atoms.

碘酸钾（KIO₃）结晶于三斜晶系P1空间群。该晶体结构为二维结构，包含两个次碘酸分子与一片沿(1, 1, -1)方向取向的K₂O₅I层。在K₂O₅I层中，存在四个不等价的K⁺位点：
第一个K⁺位点中，K⁺以畸变矩形跷跷板型配位与四个O²⁻原子成键，K–O键长分布范围为2.24~2.39埃。
第二个K⁺位点中，K⁺以畸变矩形跷跷板型配位与四个O²⁻原子成键，K–O键长分布范围为2.22~2.36埃。
第三个K⁺位点中，K⁺以畸变矩形跷跷板型配位与四个O²⁻原子成键，K–O键长分布范围为2.22~2.39埃。
第四个K⁺位点中，K⁺以矩形跷跷板型配位与四个O²⁻原子成键，K–O键长分布范围为2.26~2.39埃。

该层中存在十个不等价的O²⁻位点：
第一个O²⁻位点中，O²⁻以二配位几何与两个K⁺及一个I⁵⁺原子成键，O–I键长为2.28埃。
第二个O²⁻位点中，O²⁻以畸变直线型配位与两个K⁺原子成键。
第三个O²⁻位点中，O²⁻以单键配位几何与一个I⁵⁺原子成键，O–I键长为1.72埃。
第四个O²⁻位点中，O²⁻以二配位几何与两个K⁺原子成键。
第五个O²⁻位点中，O²⁻以畸变直线型配位与两个K⁺原子成键。
第六个O²⁻位点中，O²⁻以二配位几何与两个I⁵⁺原子成键，存在一条较短（1.95埃）与一条较长（2.01埃）的O–I键长。
第七个O²⁻位点中，O²⁻以二配位几何与两个K⁺原子成键。
第八个O²⁻位点中，O²⁻以150°畸变弯曲型配位与两个K⁺原子成键。
第九个O²⁻位点中，O²⁻以150°畸变弯曲型配位与两个K⁺原子成键。
第十个O²⁻位点中，O²⁻以二配位几何与两个K⁺及一个I⁵⁺原子成键，O–I键长为2.16埃。

此外存在两个不等价的I⁵⁺位点：
第一个I⁵⁺位点中，I⁵⁺以二配位几何与两个O²⁻原子成键。
第二个I⁵⁺位点中，I⁵⁺以配位数为1的配位几何与三个O²⁻原子成键。