DOI: 10.17188/1696368
title: Materials Data on Co3P4H48(NO15)2 by Materials Project

description: Co3P4(H4O3)10(NH4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of four ammonium molecules and one Co3P4(H4O3)10 framework. In the Co3P4(H4O3)10 framework, there are two inequivalent Co sites. In the first Co site, Co is bonded in an octahedral geometry to six O atoms. There are a spread of Co–O bond distances ranging from 2.08–2.20 Å. In the second Co site, Co is bonded in an octahedral geometry to six O atoms. There are four shorter (2.11 Å) and two longer (2.12 Å) Co–O bond lengths. There are two inequivalent P sites. In the first P site, P is bonded in a distorted tetrahedral geometry to one H and three O atoms. The P–H bond length is 1.41 Å. All P–O bond lengths are 1.55 Å. In the second P site, P is bonded in a distorted tetrahedral geometry to one H and three O atoms. The P–H bond length is 1.41 Å. All P–O bond lengths are 1.55 Å. There are twelve inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one P atom. In the second H site, H is bonded in a single-bond geometry to one P atom. In the third 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. In the fourth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.72 Å) H–O bond length. In the fifth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.73 Å) H–O bond length. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the seventh H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.68 Å) H–O bond length. In the eighth 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 ninth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.68 Å) H–O bond length. In the tenth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.74 Å) H–O bond length. In the eleventh H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.72 Å) H–O bond length. In the twelfth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to one Co and two H atoms. In the second O site, O is bonded in a distorted water-like geometry to one Co and two H atoms. In the third O site, O is bonded in a distorted water-like geometry to one Co and two H atoms. In the fourth O site, O is bonded in a distorted water-like geometry to one Co and two H atoms. In the fifth O site, O is bonded in a distorted water-like geometry to one Co and two equivalent H atoms. In the sixth O site, O is bonded in a 1-coordinate geometry to one P and three H atoms. In the seventh O site, O is bonded in a 1-coordinate geometry to one P and three H atoms. In the eighth O site, O is bonded in a distorted single-bond geometry to one P atom. In the ninth O site, O is bonded in a 1-coordinate geometry to one P and three H atoms. In the tenth O site, O is bonded in a distorted water-like geometry to one Co and two equivalent H atoms.