Materials Data on SbPC(ClO)3 by Materials Project

Abstract

CSbP(OCl)3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of sixteen methane molecules and four SbP(OCl)3 clusters. In each SbP(OCl)3 cluster, there are four inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in an octahedral geometry to three O2- and three Cl1- atoms. There are a spread of Sb–O bond distances ranging from 2.06–2.08 Å. There are a spread of Sb–Cl bond distances ranging from 2.33–2.35 Å. In the second Sb3+ site, Sb3+ is bonded in an octahedral geometry to three O2- and three Cl1- atoms. There are a spread of Sb–O bond distances ranging from 2.09–2.12 Å. All Sb–Cl bond lengths are 2.34 Å. In the third Sb3+ site, Sb3+ is bonded in an octahedral geometry to three O2- and three Cl1- atoms. There are one shorter (2.06 Å) and two longer (2.07 Å) Sb–O bond lengths. There are one shorter (2.34 Å) and two longer (2.35 Å) Sb–Cl bond lengths. In the fourth Sb3+ site, Sb3+ is bonded in an octahedral geometry to three O2- and three Cl1- atoms. There are a spread of Sb–O bond distances ranging from 2.06–2.10 Å. There are one shorter (2.33 Å) and two longer (2.35 Å) Sb–Cl bond lengths. There are four inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the third P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the fourth P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb3+ and one P4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb3+ and one P4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb3+ and one P4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb3+ and one P4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb3+ and one P4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb3+ and one P4+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb3+ and one P4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb3+ and one P4+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb3+ and one P4+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb3+ and one P4+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb3+ and one P4+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb3+ and one P4+ atom. There are twelve inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the eleventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the twelfth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom.