DOI: 10.17188/1746211
title: Materials Data on BP4(HO2)3 by Materials Project

description: BP4(HO2)3 crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight BP4(HO2)3 clusters. there are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a distorted tetrahedral geometry to one P3+ and three H1+ atoms. The B–P bond length is 1.87 Å. There is two shorter (1.21 Å) and one longer (1.22 Å) B–H bond length. In the second B3- site, B3- is bonded in a distorted tetrahedral geometry to one P3+ and three H1+ atoms. The B–P bond length is 1.87 Å. All B–H bond lengths are 1.22 Å. There are eight inequivalent P3+ sites. In the first P3+ site, P3+ is bonded in a distorted tetrahedral geometry to one B3- and three O2- atoms. There is one shorter (1.60 Å) and two longer (1.61 Å) P–O bond length. In the second P3+ site, P3+ is bonded in a distorted tetrahedral geometry to one B3- and three O2- atoms. All P–O bond lengths are 1.61 Å. In the third P3+ site, P3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.66 Å) and one longer (1.68 Å) P–O bond length. In the fourth P3+ site, P3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.65–1.68 Å. In the fifth P3+ site, P3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.65–1.68 Å. In the sixth P3+ site, P3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.65–1.69 Å. In the seventh P3+ site, P3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.66 Å) and two longer (1.67 Å) P–O bond length. In the eighth P3+ site, P3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.66 Å) and one longer (1.68 Å) P–O bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P3+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two P3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P3+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two P3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P3+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P3+ atoms. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P3+ atoms.