Title: Materials Data on KMgV5(H8O11)2 by Materials Project

Abstract

KMgV5(H2O3)7H2O crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two water molecules and one KMgV5(H2O3)7 sheet oriented in the (1, 0, 0) direction. In the KMgV5(H2O3)7 sheet, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.26 Å. Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.04–2.14 Å. There are five inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form distorted edge-sharing VO6 octahedra. There are a spread of V–O bond distances ranging from 1.73–2.12 Å. In the second V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.64–2.32 Å. In the third V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.27 Å. In the fourth V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.64–2.38 Å. Inmore » the fifth V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.63–2.41 Å. There are fourteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.73 Å) H–O bond length. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the ninth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the twelfth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.68 Å) H–O bond length. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one K1+ and one V5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two V5+ atoms. In the third O2- site, O2- is bonded to three V5+ and one H1+ atom to form distorted edge-sharing OV3H tetrahedra. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two V5+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to two V5+ atoms. In the sixth O2- site, O2- is bonded to six V5+ atoms to form distorted OV6 octahedra that share an edgeedge with one OV6 octahedra and edges with two equivalent OV3H tetrahedra. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one V5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two V5+ and one H1+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two V5+ and one H1+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two V5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two V5+ atoms. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one K1+ and one V5+ atom. In the thirteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three V5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one V5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two H1+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Mg2+, and two H1+ atoms. In the seventeenth O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two H1+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Mg2+, and two H1+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mg2+, and two H1+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two H1+ atoms.« less

Publication Date:

2019-01-12

Other Number(s):

mp-1204397

DOE Contract Number:  

AC02-05CH11231

Research Org.:

LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:

USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:

The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:

36 MATERIALS SCIENCE; H-K-Mg-O-V; KMgV5(H8O11)2; crystal structure

OSTI Identifier:

1681552

DOI:

https://doi.org/10.17188/1681552