DOI: 10.17188/1284816
title: Materials Data on K22Nb13In11(PO5)24 by Materials Project

description: K22Nb13In11(PO5)24 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-two inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.77–3.33 Å. In the second K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.69–3.26 Å. In the third K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.69–3.26 Å. In the fourth K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.69–3.25 Å. In the fifth K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.69–3.26 Å. In the sixth K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.71–3.31 Å. In the seventh K site, K is bonded in a 2-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.70–3.05 Å. In the eighth K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.70–3.05 Å. In the ninth K site, K is bonded in a 2-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.67–3.34 Å. In the tenth K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.71–3.05 Å. In the eleventh K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.68–3.09 Å. In the twelfth K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.66–3.15 Å. In the thirteenth K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.71–3.06 Å. In the fourteenth K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.71–3.06 Å. In the fifteenth K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.68–3.07 Å. In the sixteenth K site, K is bonded in a 2-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.70–3.35 Å. In the seventeenth K site, K is bonded in a 2-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.70–3.06 Å. In the eighteenth K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.68–3.26 Å. In the nineteenth K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.68–3.26 Å. In the twentieth K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.64–3.32 Å. In the twenty-first K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.69–3.26 Å. In the twenty-second K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.74–3.28 Å. There are thirteen inequivalent Nb sites. In the first Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with two InO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Nb–O bond distances ranging from 1.84–2.22 Å. In the second Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with two InO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Nb–O bond distances ranging from 1.84–2.25 Å. In the third Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with two InO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Nb–O bond distances ranging from 1.85–2.22 Å. In the fourth Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with two NbO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of Nb–O bond distances ranging from 1.91–2.12 Å. In the fifth Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share a cornercorner with one NbO6 octahedra, a cornercorner with one InO6 octahedra, and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–52°. There are a spread of Nb–O bond distances ranging from 1.82–2.20 Å. In the sixth Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with two InO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Nb–O bond distances ranging from 1.85–2.22 Å. In the seventh Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with two InO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Nb–O bond distances ranging from 1.85–2.22 Å. In the eighth Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share a cornercorner with one NbO6 octahedra, a cornercorner with one InO6 octahedra, and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–49°. There are a spread of Nb–O bond distances ranging from 1.81–2.19 Å. In the ninth Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with two InO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Nb–O bond distances ranging from 1.85–2.20 Å. In the tenth Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with two InO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Nb–O bond distances ranging from 1.85–2.21 Å. In the eleventh Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with two InO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Nb–O bond distances ranging from 1.85–2.21 Å. In the twelfth Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with two InO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Nb–O bond distances ranging from 1.85–2.21 Å. In the thirteenth Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with two InO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Nb–O bond distances ranging from 1.85–2.21 Å. There are eleven inequivalent In sites. In the first In site, In is bonded to six O atoms to form InO6 octahedra that share corners with two NbO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of In–O bond distances ranging from 2.14–2.24 Å. In the second In site, In is bonded to six O atoms to form InO6 octahedra that share corners with two NbO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of In–O bond distances ranging from 2.13–2.27 Å. In the third In site, In is bonded to six O atoms to form InO6 octahedra that share corners with two NbO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of In–O bond distances ranging from 2.14–2.28 Å. In the fourth In site, In is bonded to six O atoms to form InO6 octahedra that share corners with two NbO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of In–O bond distances ranging from 2.14–2.27 Å. In the fifth In site, In is bonded to six O atoms to form InO6 octahedra that share corners with two NbO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of In–O bond distances ranging from 2.14–2.27 Å. In the sixth In site, In is bonded to six O atoms to form InO6 octahedra that share corners with two NbO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of In–O bond distances ranging from 2.14–2.28 Å. In the seventh In site, In is bonded to six O atoms to form InO6 octahedra that share corners with two NbO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of In–O bond distances ranging from 2.15–2.21 Å. In the eighth In site, In is bonded to six O atoms to form InO6 octahedra that share corners with two NbO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of In–O bond distances ranging from 2.14–2.27 Å. In the ninth In site, In is bonded to six O atoms to form InO6 octahedra that share corners with two NbO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of In–O bond distances ranging from 2.12–2.26 Å. In the tenth In site, In is bonded to six O atoms to form InO6 octahedra that share corners with two NbO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of In–O bond distances ranging from 2.14–2.28 Å. In the eleventh In site, In is bonded to six O atoms to form InO6 octahedra that share corners with two NbO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of In–O bond distances ranging from 2.14–2.28 Å. There are twenty-four inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one InO6 octahedra and corners with three NbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–49°. 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 two NbO6 octahedra and corners with two InO6 octahedra. The corner-sharing octahedra tilt angles range from 40–51°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two NbO6 octahedra and corners with two InO6 octahedra. The corner-sharing octahedra tilt angles range from 40–51°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one InO6 octahedra and corners with three NbO6 octahedra. The corner-sharing octahedra tilt angles range from 41–50°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two NbO6 octahedra and corners with two InO6 octahedra. The corner-sharing octahedra tilt angles range from 40–51°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two NbO6 octahedra and corners with two InO6 octahedra. The corner-sharing octahedra tilt angles range from 40–51