DOE OSTI2020
(Be4P4N3H12O16)2(NH4)2H2O crystallizes in the orthorhombic Ccc2 space group. The structure is three-dimensional and consists of eight ammonium molecules, four water molecules, and one Be4P4N3H12O16 framework. In the Be4P4N3H12O16 framework, there are four inequivalent Be sites. In the first Be site, Be is bonded to four O atoms to form BeO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.62–1.67 Å. In the second Be site, Be is bonded to four O atoms to form BeO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.61–1.68 Å. In the third Be site, Be is bonded to four O atoms to form BeO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.61–1.65 Å. In the fourth Be site, Be is bonded to four O atoms to form BeO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.61–1.66 Å. There are four inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four BeO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four BeO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four BeO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four BeO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are four inequivalent N sites. In the first N site, N is bonded in a tetrahedral geometry to four H atoms. There is two shorter (1.02 Å) and two longer (1.07 Å) N–H bond length. In the second N site, N is bonded in a tetrahedral geometry to four H atoms. There is two shorter (1.02 Å) and two longer (1.09 Å) N–H bond length. In the third N site, N is bonded in a tetrahedral geometry to four H atoms. There are a spread of N–H bond distances ranging from 1.02–1.07 Å. In the fourth N site, N is bonded in a tetrahedral geometry to four H atoms. There are a spread of N–H bond distances ranging from 1.02–1.07 Å. There are twelve inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one N atom. In the second H site, H is bonded in a single-bond geometry to one N atom. In the third H site, H is bonded in a distorted single-bond geometry to one N and one O atom. The H–O bond length is 1.64 Å. In the fourth H site, H is bonded in a distorted linear geometry to one N and one O atom. The H–O bond length is 1.57 Å. In the fifth H site, H is bonded in a distorted single-bond geometry to one N and one O atom. The H–O bond length is 1.65 Å. In the sixth H site, H is bonded in a single-bond geometry to one N and one O atom. The H–O bond length is 1.67 Å. In the seventh H site, H is bonded in a single-bond geometry to one N atom. In the eighth H site, H is bonded in a single-bond geometry to one N atom. In the ninth H site, H is bonded in a single-bond geometry to one N atom. In the tenth H site, H is bonded in a single-bond geometry to one N atom. In the eleventh H site, H is bonded in a single-bond geometry to one N atom. In the twelfth H site, H is bonded in a single-bond geometry to one N atom. There are sixteen inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Be, one P, and one H atom. In the second O site, O is bonded in a trigonal planar geometry to one Be, one P, and one H atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Be and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Be and one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Be and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Be and one P atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Be and one P atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Be and one P atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Be and one P atom. In the tenth O site, O is bonded in a bent 120 degrees geometry to one Be and one P atom. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to one Be, one P, and one H atom. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to one Be and one P atom. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Be and one P atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Be and one P atom. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one Be and one P atom. In the sixteenth O site, O is bonded in a distorted trigonal planar geometry to one Be, one P, and one H atom.