Materials Data on CdGePH3O7 by Materials Project

Abstract

CdGe(OH)3PO4 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of one water molecule and one Cd4Ge4P4H10O27 framework. In the Cd4Ge4P4H10O27 framework, there are four inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four O2- atoms to form distorted CdO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and an edgeedge with one GeO5 trigonal bipyramid. There are a spread of Cd–O bond distances ranging from 2.24–2.29 Å. In the second Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.19–2.66 Å. In the third Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.16–2.95 Å. In the fourth Cd2+ site, Cd2+ is bonded in a 7-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.20–2.58 Å. There are four inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.81 Å) and two longer (1.82 Å) Ge–O bond length. In the second Ge4+ site, Ge4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ge–O bond distances ranging from 1.78–2.55 Å. In the third Ge4+ site, Ge4+ is bonded to five O2- atoms to form distorted GeO5 trigonal bipyramids that share an edgeedge with one CdO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.79–2.21 Å. In the fourth Ge4+ site, Ge4+ is bonded to four O2- atoms to form distorted GeO4 tetrahedra that share a cornercorner with one PO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.66–1.88 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.51–1.84 Å. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.52–1.55 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CdO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one GeO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.57 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the ninth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.68 Å) H–O bond length. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are twenty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cd2+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Cd2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Ge4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Cd2+, one Ge4+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to one Ge4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Ge4+ and one H1+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Cd2+, one Ge4+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+, one P5+, and one H1+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one Ge4+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Cd2+ and one Ge4+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ge4+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+, one Ge4+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one O2- atom. The O–O bond length is 1.26 Å. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ge4+ and one H1+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cd2+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cd2+ and one O2- atom. In the nineteenth O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+ and two H1+ atoms. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to one Cd2+, one Ge4+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Cd2+ and one Ge4+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to two Cd2+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+ and two H1+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Cd2+ and one H1+ atom. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Cd2+, one Ge4+, and one H1+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the twenty-seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom.