Title: Materials Data on Rb2MnV2(ClO3)2 by Materials Project

Abstract

Rb2V2Mn(O3Cl)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to three O2- and three Cl1- atoms. There are a spread of Rb–O bond distances ranging from 2.90–3.26 Å. There are two shorter (3.85 Å) and one longer (3.96 Å) Rb–Cl bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to four O2- and two equivalent Cl1- atoms. There are a spread of Rb–O bond distances ranging from 2.92–3.44 Å. There are one shorter (3.06 Å) and one longer (3.08 Å) Rb–Cl bond lengths. In the third Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to five O2- and one Cl1- atom. There are a spread of Rb–O bond distances ranging from 2.73–3.19 Å. The Rb–Cl bond length is 3.45 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to four O2- and three Cl1- atoms. There are a spread of Rb–O bond distances ranging from 2.90–3.41 Å. There are a spread of Rb–Cl bond distances ranging from 3.11–3.72 Å. There are four inequivalent V5+ sites. In the first V5+more » site, V5+ is bonded to three O2- and one Cl1- atom to form distorted corner-sharing VClO3 tetrahedra. There are a spread of V–O bond distances ranging from 1.65–1.91 Å. The V–Cl bond length is 2.27 Å. In the second V5+ site, V5+ is bonded to three O2- and two Cl1- atoms to form a mixture of distorted corner and edge-sharing VCl2O3 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.92–2.17 Å. There are one shorter (2.32 Å) and one longer (2.34 Å) V–Cl bond lengths. In the third V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VClO3 tetrahedra, a cornercorner with one VCl2O3 trigonal bipyramid, and an edgeedge with one VCl2O3 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.72–1.77 Å. In the fourth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VClO3 tetrahedra and a cornercorner with one MnO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.68–1.87 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share a cornercorner with one VO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.63–1.89 Å. In the second Mn2+ site, Mn2+ is bonded in a 5-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Mn–O bond distances ranging from 1.96–2.71 Å. The Mn–Cl bond length is 2.43 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+ and two V5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two V5+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one Mn2+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one V5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one V5+, and one Mn2+ atom. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to two V5+ and one Mn2+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two Mn2+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two V5+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two Mn2+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one Mn2+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to one Rb1+ and two V5+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted water-like geometry to three Rb1+ and one Mn2+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Rb1+ and one V5+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Rb1+ and one V5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Rb1+ and one V5+ atom.« less

Authors:

The Materials Project

Publication Date:

Sat May 02 00:00:00 EDT 2020

Other Number(s):

mp-699008

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; Rb2MnV2(ClO3)2; Cl-Mn-O-Rb-V

OSTI Identifier:

1285451

DOI:

https://doi.org/10.17188/1285451