Title: Materials Data on Ba2NbH13C8O23 by Materials Project

Abstract

Ba2NbC8H9O21(H2O)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional and consists of eight water molecules and one Ba2NbC8H9O21 framework. In the Ba2NbC8H9O21 framework, there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.29 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.85–3.34 Å. Nb5+ is bonded in a distorted pentagonal bipyramidal geometry to seven O2- atoms. There are a spread of Nb–O bond distances ranging from 1.76–2.25 Å. There are eight inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. In the third C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2-more » atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. In the fourth C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. In the fifth C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the sixth C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.32 Å) C–O bond length. In the seventh C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the eighth C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. There are nine 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 0.99 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 0.97 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 one O2- atom. The H–O bond length is 0.99 Å. In the eighth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the ninth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.47 Å) H–O bond length. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two Ba2+ and one C3+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two Ba2+ and one C3+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one Ba2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and three H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nb5+ and one C3+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nb5+ and one C3+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Nb5+, and one C3+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Ba2+, one C3+, and one H1+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one C3+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one C3+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nb5+ and one C3+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nb5+ and one C3+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one Ba2+ and one Nb5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nb5+ and one C3+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to two Ba2+ and one C3+ atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to two Ba2+ and one C3+ atom. In the seventeenth O2- site, O2- is bonded in a water-like geometry to one Ba2+ and two H1+ atoms. In the eighteenth O2- site, O2- is bonded in a single-bond geometry to one Ba2+ and one C3+ atom. In the nineteenth O2- site, O2- is bonded in a single-bond geometry to one Ba2+ and one C3+ atom. In the twentieth O2- site, O2- is bonded in a water-like geometry to one Ba2+ and two H1+ atoms. In the twenty-first O2- site, O2- is bonded in a single-bond geometry to two Ba2+ and one C3+ atom.« less

Authors:

The Materials Project

Publication Date:

Sun Jan 13 00:00:00 EST 2019

Other Number(s):

mp-1229337

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; Ba2NbH13C8O23; Ba-C-H-Nb-O

OSTI Identifier:

1652966

DOI:

https://doi.org/10.17188/1652966