DOI: 10.17188/1662891
title: Materials Data on K3Nb4Mo4(PO4)12 by Materials Project

description: K3Nb4Mo4(PO4)12 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.83–3.19 Å. In the second K1+ site, K1+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.81–3.46 Å. In the third K1+ site, K1+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.82–3.46 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one NbO6 octahedra and corners with five PO4 tetrahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of Nb–O bond distances ranging from 1.93–2.09 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one NbO6 octahedra and corners with five PO4 tetrahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of Nb–O bond distances ranging from 1.93–2.10 Å. There are two inequivalent Mo+3.25+ sites. In the first Mo+3.25+ site, Mo+3.25+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one MoO6 octahedra and corners with five PO4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Mo–O bond distances ranging from 1.95–2.19 Å. In the second Mo+3.25+ site, Mo+3.25+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one MoO6 octahedra and corners with five PO4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Mo–O bond distances ranging from 1.96–2.16 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two NbO6 octahedra and corners with two MoO6 octahedra. The corner-sharing octahedra tilt angles range from 28–31°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two NbO6 octahedra and corners with two MoO6 octahedra. The corner-sharing octahedra tilt angles range from 27–29°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MoO6 octahedra, corners with two NbO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–43°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NbO6 octahedra, corners with two MoO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–41°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NbO6 octahedra, corners with two MoO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–40°. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MoO6 octahedra, corners with two NbO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–46°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo+3.25+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+3.25+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Nb5+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Mo+3.25+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Mo+3.25+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Nb5+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+3.25+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo+3.25+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two K1+ and two equivalent Mo+3.25+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two K1+ and two equivalent Mo+3.25+ atoms. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two equivalent P5+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two equivalent P5+ atoms. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two equivalent P5+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Nb5+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mo+3.25+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mo+3.25+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Mo+3.25+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Mo+3.25+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Nb5+, and one P5+ atom.