Materials Data on Nb4ReO4 by Materials Project

Abstract

Nb4ReO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Nb sites. In the first Nb site, Nb is bonded in a distorted see-saw-like geometry to four O atoms. There are a spread of Nb–O bond distances ranging from 2.13–2.22 Å. In the second Nb site, Nb is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Nb–O bond distances ranging from 2.02–2.26 Å. In the third Nb site, Nb is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Nb–O bond distances ranging from 2.14–2.20 Å. In the fourth Nb site, Nb is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Nb–O bond distances ranging from 2.10–2.43 Å. Re is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Re–O bond distances ranging from 2.02–2.16 Å. There are four inequivalent O sites. In the first O site, O is bonded to three Nb and one Re atom to form distorted ONb3Re trigonal pyramids that share corners with seven ONb4Re trigonal bipyramids and an edgeedge with one ONb3Re trigonal pyramid. In the second O site, O is bonded to five Nb atoms to form ONb5 trigonal bipyramids that share corners with six ONb4Re trigonal bipyramids, a cornercorner with one ONb3Re trigonal pyramid, and edges with five ONb4Re trigonal bipyramids. In the third O site, O is bonded to four Nb and one Re atom to form distorted ONb4Re trigonal bipyramids that share corners with four ONb4Re trigonal bipyramids, corners with four equivalent ONb3Re trigonal pyramids, and edges with three ONb4Re trigonal bipyramids. In the fourth O site, O is bonded to four Nb and one Re atom to form ONb4Re trigonal bipyramids that share corners with four ONb5 trigonal bipyramids, corners with two equivalent ONb3Re trigonal pyramids, and edges with five ONb4Re trigonal bipyramids.