DOI: 10.17188/1700176
title: Materials Data on K4Re2H3(C4O9)2 by Materials Project

description: K4Re2H3(C4O9)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 10-coordinate geometry to one H1+ and nine O2- atoms. The K–H bond length is 3.09 Å. There are a spread of K–O bond distances ranging from 2.84–3.25 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.63–3.22 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to two H1+ and six O2- atoms. There are one shorter (2.87 Å) and one longer (3.02 Å) K–H bond lengths. There are a spread of K–O bond distances ranging from 2.75–3.18 Å. In the fourth K1+ site, K1+ is bonded in a 9-coordinate geometry to two H1+ and seven O2- atoms. There are one shorter (2.90 Å) and one longer (3.05 Å) K–H bond lengths. There are a spread of K–O bond distances ranging from 2.66–3.34 Å. There are two inequivalent Re+3.50+ sites. In the first Re+3.50+ site, Re+3.50+ is bonded to six O2- atoms to form edge-sharing ReO6 octahedra. There are a spread of Re–O bond distances ranging from 1.95–2.15 Å. In the second Re+3.50+ site, Re+3.50+ is bonded to six O2- atoms to form edge-sharing ReO6 octahedra. There are a spread of Re–O bond distances ranging from 1.95–2.14 Å. There are eight inequivalent C+2.75+ sites. In the first C+2.75+ site, C+2.75+ 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 second C+2.75+ site, C+2.75+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.31 Å) C–O bond length. In the third C+2.75+ site, C+2.75+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.31 Å) C–O bond length. In the fourth C+2.75+ site, C+2.75+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.30 Å) C–O bond length. In the fifth C+2.75+ site, C+2.75+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.31 Å) C–O bond length. In the sixth C+2.75+ site, C+2.75+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.31 Å) C–O bond length. In the seventh C+2.75+ site, C+2.75+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.31 Å) C–O bond length. In the eighth C+2.75+ site, C+2.75+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.31 Å) C–O bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a water-like geometry to two K1+ atoms. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two K1+ atoms. In the third H1+ site, H1+ is bonded in a 1-coordinate geometry to one K1+ atom. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C+2.75+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Re+3.50+, and one C+2.75+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one C+2.75+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and two Re+3.50+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Re+3.50+ and one C+2.75+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Re+3.50+, and one C+2.75+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Re+3.50+, and one C+2.75+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Re+3.50+, and one C+2.75+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to two K1+ and one C+2.75+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and two Re+3.50+ atoms. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Re+3.50+, and one C+2.75+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Re+3.50+, and one C+2.75+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one C+2.75+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one C+2.75+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+, one Re+3.50+, and one C+2.75+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one C+2.75+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C+2.75+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one C+2.75+ atom.