Title: Materials Data on Ni4(BiO2)9 by Materials Project

Abstract

Ni4(BiO2)9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ni+2.25+ sites. In the first Ni+2.25+ site, Ni+2.25+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Ni–O bond distances ranging from 1.94–2.02 Å. In the second Ni+2.25+ site, Ni+2.25+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Ni–O bond distances ranging from 1.93–1.98 Å. In the third Ni+2.25+ site, Ni+2.25+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ni–O bond distances ranging from 1.93–2.09 Å. In the fourth Ni+2.25+ site, Ni+2.25+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ni–O bond distances ranging from 1.92–2.05 Å. There are nine inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.10–2.39 Å. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.26–3.06 Å. In the third Bi3+ site,more » Bi3+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–3.08 Å. In the fourth Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share a cornercorner with one BiO5 square pyramid, a cornercorner with one BiO4 trigonal pyramid, and an edgeedge with one BiO6 pentagonal pyramid. There are a spread of Bi–O bond distances ranging from 2.09–2.60 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.96 Å. In the sixth Bi3+ site, Bi3+ is bonded to four O2- atoms to form distorted BiO4 trigonal pyramids that share corners with two BiO5 square pyramids and an edgeedge with one BiO6 pentagonal pyramid. There are a spread of Bi–O bond distances ranging from 2.09–2.50 Å. In the seventh Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 pentagonal pyramids that share corners with two equivalent BiO5 square pyramids, an edgeedge with one BiO5 square pyramid, and an edgeedge with one BiO4 trigonal pyramid. There are a spread of Bi–O bond distances ranging from 2.15–2.56 Å. In the eighth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.48 Å. In the ninth Bi3+ site, Bi3+ is bonded to five O2- atoms to form BiO5 square pyramids that share corners with two equivalent BiO6 pentagonal pyramids, a cornercorner with one BiO5 square pyramid, and a cornercorner with one BiO4 trigonal pyramid. There are a spread of Bi–O bond distances ranging from 2.13–2.48 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ni+2.25+ and three Bi3+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Ni+2.25+ and two Bi3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ni+2.25+ and two Bi3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ni+2.25+ and two Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni+2.25+ and one Bi3+ atom. In the seventh O2- site, O2- is bonded to four Bi3+ atoms to form distorted OBi4 trigonal pyramids that share a cornercorner with one ONi2Bi2 tetrahedra and an edgeedge with one OBi4 tetrahedra. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ni+2.25+ and three Bi3+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni+2.25+ and two Bi3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ni+2.25+ and two Bi3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ni+2.25+ and two Bi3+ atoms. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ni+2.25+ and four Bi3+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ni+2.25+ and two Bi3+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ni+2.25+ and three Bi3+ atoms. In the seventeenth O2- site, O2- is bonded to four Bi3+ atoms to form OBi4 tetrahedra that share an edgeedge with one ONi2Bi2 tetrahedra and an edgeedge with one OBi4 trigonal pyramid. In the eighteenth O2- site, O2- is bonded to two Ni+2.25+ and two Bi3+ atoms to form a mixture of distorted corner and edge-sharing ONi2Bi2 tetrahedra.« less

Authors:

The Materials Project

Publication Date:

Wed Apr 29 00:00:00 EDT 2020

Other Number(s):

mp-690570

DOE Contract Number:  

AC02-05CH11231; EDCBEE

Research Org.:

Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:

USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:

MIT; UC Berkeley; Duke; U Louvain

Subject:

36 MATERIALS SCIENCE

Keywords:

crystal structure; Ni4(BiO2)9; Bi-Ni-O

OSTI Identifier:

1284541

DOI:

https://doi.org/10.17188/1284541