DOI: 10.17188/1287841
title: Materials Data on BaNaFe4P6H3O25 by Materials Project

description: NaBaFe4P6H3O25 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.42–2.76 Å. Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.29 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two FeO6 octahedra and corners with six PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Fe–O bond distances ranging from 1.92–2.21 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Fe–O bond distances ranging from 1.92–2.15 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Fe–O bond distances ranging from 1.96–2.13 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two FeO6 octahedra and corners with six PO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Fe–O bond distances ranging from 1.91–2.21 Å. There are six inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 33–47°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 37–49°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 20–52°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–54°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 15–55°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 36–52°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are three inequivalent H sites. In the first H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.55 Å) H–O bond length. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are twenty-five inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one P atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Ba, one P, and one H atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Ba, one P, and one H atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Ba, one Fe, and one P atom. In the fifth O site, O is bonded in a linear geometry to one Fe and one P atom. In the sixth O site, O is bonded in a distorted water-like geometry to one Ba, one P, and one H atom. In the seventh O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one P atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Na and one Ba atom. In the ninth O site, O is bonded in a 3-coordinate geometry to two Fe and one P atom. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Ba, one Fe, and one P atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to two Fe and one P atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the fourteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Ba, one Fe, and one P atom. In the fifteenth O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one P atom. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the seventeenth O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one P atom. In the eighteenth O site, O is bonded in a distorted trigonal planar geometry to two Fe and one P atom. In the nineteenth O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, one P, and one H atom. In the twentieth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom. In the twenty-first O site, O is bonded in a 3-coordinate geometry to two Fe and one P atom. In the twenty-second O site, O is bonded in a distorted bent 150 degrees geometry to one Ba, one Fe, and one P atom. In the twenty-third O site, O is bonded in a 2-coordinate geometry to one Ba, one Fe, and one P atom. In the twenty-fourth O site, O is bonded in a 2-coordinate geometry to one Ba, one Fe, and one P atom. In the twenty-fifth O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one P atom.