Materials Data on K6Te2P6(H4O11)3 by Materials Project
K6P6Te2(H4O11)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.69–2.98 Å. In the second K site, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.78–3.09 Å. P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the second H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.67 Å) H–O bond length. Te is bonded in an octahedral geometry to six O atoms. There is three shorter (1.95 Å) and three longer (1.96 Å) Te–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one K and one P atom. In the second O site, O is bonded in a 1-coordinate geometry to two K, one H, and one Te atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent P atoms. In the fourth O site, O is bonded in a 4-coordinate geometry to two K, one P, and one H atom. In the fifth O site, O is bonded in a single-bond geometry to one K atom. In the sixth O site, O is bonded in a 1-coordinate geometry to one K, one H, and one Te atom.