Title: Materials Data on KGaBP2H3O10 by Materials Project

Abstract

(K2Ga2B2P4H6O19)2O2 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of one water molecule and one K2Ga2B2P4H6O19 framework. In the K2Ga2B2P4H6O19 framework, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 1-coordinate geometry to two H1+ and four O2- atoms. There are one shorter (2.75 Å) and one longer (2.78 Å) K–H bond lengths. There are a spread of K–O bond distances ranging from 2.65–3.05 Å. In the second K1+ site, K1+ is bonded in a 1-coordinate geometry to three H1+ and seven O2- atoms. There are a spread of K–H bond distances ranging from 2.68–2.78 Å. There are a spread of K–O bond distances ranging from 2.61–3.12 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Ga–O bond distances ranging from 1.78–1.97 Å. In the second Ga3+ site, Ga3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Ga–O bond distances ranging from 1.80–2.12 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in amore » bent 120 degrees geometry to two O2- atoms. There is one shorter (1.44 Å) and one longer (1.48 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.43 Å) and one longer (1.49 Å) B–O bond length. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a distorted L-shaped geometry to one H1+ and one O2- atom. The P–H bond length is 1.44 Å. The P–O bond length is 1.64 Å. In the second P5+ site, P5+ is bonded in a distorted trigonal non-coplanar geometry to one H1+ and two O2- atoms. The P–H bond length is 1.42 Å. There is one shorter (1.54 Å) and one longer (1.59 Å) P–O bond length. In the third P5+ site, P5+ is bonded in a distorted trigonal non-coplanar geometry to one H1+ and two O2- atoms. The P–H bond length is 1.43 Å. There is one shorter (1.55 Å) and one longer (1.60 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded in a water-like geometry to one H1+ and one O2- atom. The P–H bond length is 1.43 Å. The P–O bond length is 1.64 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a water-like geometry to one K1+ and one P5+ atom. In the second H1+ site, H1+ is bonded in a water-like geometry to one K1+ and one P5+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.02 Å. In the fourth H1+ site, H1+ is bonded in a water-like geometry to one K1+ and one P5+ atom. In the fifth H1+ site, H1+ is bonded in a linear geometry to one K1+ and two O2- atoms. There is one shorter (1.11 Å) and one longer (1.34 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a bent 120 degrees geometry to one K1+ and one P5+ atom. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ga3+ and one O2- atom. The O–O bond length is 1.42 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one H1+ and one O2- atom. The O–O bond length is 1.47 Å. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Ga3+ and one O2- atom. The O–O bond length is 1.33 Å. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two K1+ and one O2- atom. The O–O bond length is 1.23 Å. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and one O2- atom. The O–O bond length is 1.31 Å. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one B3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one B3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and two O2- atoms. In the tenth O2- site, O2- is bonded in a water-like geometry to one Ga3+ and one H1+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two O2- atoms. There is one shorter (1.41 Å) and one longer (1.47 Å) O–O bond length. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ga3+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one B3+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a water-like geometry to two O2- atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two K1+ and one O2- atom. In the seventeenth O2- site, O2- is bonded in a single-bond geometry to one O2- atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Ga3+, and one H1+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ga3+ and one O2- atom.« less

Authors:

The Materials Project

Publication Date:

Wed Apr 29 00:00:00 EDT 2020

Other Number(s):

mp-695655

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; KGaBP2H3O10; B-Ga-H-K-O-P

OSTI Identifier:

1284871

DOI:

https://doi.org/10.17188/1284871