DOI: 10.17188/1696209
title: Materials Data on Nd4(WO5)3 by Materials Project

description: Nd4(WO5)3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are eleven inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.45–2.47 Å. In the second Nd3+ site, Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.44–2.46 Å. In the third Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.31–2.93 Å. In the fourth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.34–2.89 Å. In the fifth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.34–2.88 Å. In the sixth Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nd–O bond distances ranging from 2.32–2.57 Å. In the seventh Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.31–2.80 Å. In the eighth Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nd–O bond distances ranging from 2.33–2.55 Å. In the ninth Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.42–2.80 Å. In the tenth Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.45–2.74 Å. In the eleventh Nd3+ site, Nd3+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.45–2.98 Å. There are six inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 25–42°. There are a spread of W–O bond distances ranging from 1.85–2.05 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 25–40°. There are a spread of W–O bond distances ranging from 1.85–2.06 Å. In the third W6+ site, W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 19–35°. There are a spread of W–O bond distances ranging from 1.88–2.02 Å. In the fourth W6+ site, W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 19–34°. There are a spread of W–O bond distances ranging from 1.88–2.02 Å. In the fifth W6+ site, W6+ is bonded to six O2- atoms to form distorted corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 40–42°. There are a spread of W–O bond distances ranging from 1.82–2.17 Å. In the sixth W6+ site, W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 34–35°. There are a spread of W–O bond distances ranging from 1.85–2.12 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and two W6+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two W6+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+ and one W6+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Nd3+ and one W6+ atom. In the eighth O2- site, O2- is bonded to three Nd3+ and one W6+ atom to form distorted corner-sharing ONd3W tetrahedra. In the ninth O2- site, O2- is bonded to three Nd3+ and one W6+ atom to form distorted corner-sharing ONd3W tetrahedra. In the tenth O2- site, O2- is bonded to three Nd3+ and one W6+ atom to form distorted corner-sharing ONd3W tetrahedra. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+ and two W6+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+ and two W6+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+ and two W6+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+ and two W6+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Nd3+ and one W6+ atom. In the sixteenth O2- site, O2- is bonded to three Nd3+ and one W6+ atom to form a mixture of distorted corner and edge-sharing ONd3W tetrahedra. In the seventeenth O2- site, O2- is bonded to three Nd3+ and one W6+ atom to form a mixture of distorted corner and edge-sharing ONd3W tetrahedra. In the eighteenth O2- site, O2- is bonded to three Nd3+ and one W6+ atom to form a mixture of distorted corner and edge-sharing ONd3W tetrahedra. In the nineteenth O2- site, O2- is bonded to three Nd3+ and one W6+ atom to form a mixture of distorted corner and edge-sharing ONd3W tetrahedra. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one W6+ atom. In the twenty-first O2- site, O2- is bonded to three Nd3+ and one W6+ atom to form a mixture of distorted corner and edge-sharing ONd3W tetrahedra. In the twenty-second O2- site, O2- is bonded to three Nd3+ and one W6+ atom to form a mixture of distorted corner and edge-sharing ONd3W tetrahedra. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nd3+ and one W6+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one W6+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one W6+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one W6+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nd3+ and one W6+ atom. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one W6+ atom. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one W6+ atom. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one W6+ atom.