Materials Data on Na3NbHO2F7 by Materials Project

Na3NbHO2F7 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded to one O and six F atoms to form distorted NaOF6 pentagonal bipyramids that share a cornercorner with one NaOF5 octahedra, corners with three equivalent NbO2F5 pentagonal bipyramids, an edgeedge with one NaOF5 octahedra, an edgeedge with one NaOF6 pentagonal bipyramid, and an edgeedge with one NbO2F5 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 69°. The Na–O bond length is 2.44 Å. There are a spread of Na–F bond distances ranging from 2.30–2.61 Å. In the second Na site, Na is bonded in a 7-coordinate geometry to one O and six F atoms. The Na–O bond length is 2.62 Å. There are a spread of Na–F bond distances ranging from 2.37–2.76 Å. In the third Na site, Na is bonded to one O and five F atoms to form NaOF5 octahedra that share a cornercorner with one NaOF6 pentagonal bipyramid, corners with four equivalent NbO2F5 pentagonal bipyramids, and an edgeedge with one NaOF6 pentagonal bipyramid. The Na–O bond length is 2.46 Å. There are a spread of Na–F bond distances ranging from 2.30–2.41 Å. Nb is bonded to two O and five F atoms to form NbO2F5 pentagonal bipyramids that share corners with four equivalent NaOF5 octahedra, corners with three equivalent NaOF6 pentagonal bipyramids, and an edgeedge with one NaOF6 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 21–63°. There is one shorter (1.97 Å) and one longer (1.98 Å) Nb–O bond length. There are a spread of Nb–F bond distances ranging from 1.96–2.06 Å. There are two inequivalent H sites. In the first H site, H is bonded in a linear geometry to two equivalent F atoms. Both H–F bond lengths are 1.15 Å. In the second H site, H is bonded in a linear geometry to two equivalent F atoms. Both H–F bond lengths are 1.16 Å. There are two inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two Na, one Nb, and one O atom. The O–O bond length is 1.47 Å. In the second O site, O is bonded in a 3-coordinate geometry to one Na, one Nb, and one O atom. There are seven inequivalent F sites. In the first F site, F is bonded in a distorted trigonal planar geometry to two Na and one Nb atom. In the second F site, F is bonded in a distorted single-bond geometry to three Na and one H atom. In the third F site, F is bonded in a bent 150 degrees geometry to one Na and one Nb atom. In the fourth F site, F is bonded in a distorted single-bond geometry to three Na and one H atom. In the fifth F site, F is bonded in a 3-coordinate geometry to two Na and one Nb atom. In the sixth F site, F is bonded in a 4-coordinate geometry to three Na and one Nb atom. In the seventh F site, F is bonded in a distorted tetrahedral geometry to three Na and one Nb atom.

Na₃NbHO₂F₇结晶于正交晶系（orthorhombic）的Pbcn空间群。该晶体结构为三维框架结构。存在三个不等价的钠（Na）晶位。在第一个钠晶位中，Na与1个O原子和6个F原子成键，形成畸变的NaOF₆五角双锥配位多面体，该多面体与1个NaOF₅八面体共顶角、与3个等价的NbO₂F₅五角双锥共顶角、与1个NaOF₅八面体共边、与1个NaOF₆五角双锥共边，同时与1个NbO₂F₅五角双锥共边。共顶角八面体的倾斜角为69°。Na–O键长为2.44 Å，Na–F键长分布范围为2.30~2.61 Å。在第二个钠晶位中，Na采取7配位几何构型，与1个O原子和6个F原子成键。Na–O键长为2.62 Å，Na–F键长分布范围为2.37~2.76 Å。在第三个钠晶位中，Na与1个O原子和5个F原子成键，形成NaOF₅八面体配位多面体，该多面体与1个NaOF₆五角双锥共顶角、与4个等价的NbO₂F₅五角双锥共顶角，同时与1个NaOF₆五角双锥共边。Na–O键长为2.46 Å，Na–F键长分布范围为2.30~2.41 Å。铌（Nb）与2个O原子和5个F原子成键，形成NbO₂F₅五角双锥配位多面体，该多面体与4个等价的NaOF₅八面体共顶角、与3个等价的NaOF₆五角双锥共顶角，同时与1个NaOF₆五角双锥共边。共顶角八面体的倾斜角范围为21°~63°。Nb–O键存在1个较短键长（1.97 Å）与1个较长键长（1.98 Å），Nb–F键长分布范围为1.96~2.06 Å。存在两个不等价的氢（H）晶位。在第一个氢晶位中，H采取直线型配位几何构型，与2个等价的F原子成键，H–F键长均为1.15 Å。在第二个氢晶位中，H采取直线型配位几何构型，与2个等价的F原子成键，H–F键长均为1.16 Å。存在两个不等价的氧（O）晶位。在第一个氧晶位中，O采取4配位几何构型，与2个Na、1个Nb以及1个O原子成键，O–O键长为1.47 Å。在第二个氧晶位中，O采取3配位几何构型，与1个Na、1个Nb以及1个O原子成键。存在七个不等价的氟（F）晶位。在第一个氟晶位中，F采取畸变三角平面配位几何构型，与2个Na以及1个Nb原子成键。在第二个氟晶位中，F采取畸变单键配位几何构型，与3个Na以及1个H原子成键。在第三个氟晶位中，F采取150°弯曲配位几何构型，与1个Na以及1个Nb原子成键。在第四个氟晶位中，F采取畸变单键配位几何构型，与3个Na以及1个H原子成键。在第五个氟晶位中，F采取3配位几何构型，与2个Na以及1个Nb原子成键。在第六个氟晶位中，F采取4配位几何构型，与3个Na以及1个Nb原子成键。在第七个氟晶位中，F采取畸变四面体配位几何构型，与3个Na以及1个Nb原子成键。