DOI: 10.17188/1674020
title: Materials Data on Cu3H4SeO8 by Materials Project

description: Cu3H4SeO8 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of two Cu3H4SeO8 sheets oriented in the (0, 0, 1) direction. there are six inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.82–1.95 Å. In the second Cu2+ site, Cu2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.82–1.94 Å. In the third Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.84–2.58 Å. In the fourth Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.84–2.57 Å. In the fifth Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–2.45 Å. In the sixth Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.84–2.46 Å. There are eight 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 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the seventh H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.48 Å) H–O bond length. In the eighth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.47 Å) H–O bond length. There are two inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.83 Å. In the second Se6+ site, Se6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.82 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu2+ and one Se6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu2+ and one Se6+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Cu2+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Cu2+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one Se6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Cu2+, one H1+, and one Se6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Cu2+, one H1+, and one Se6+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Cu2+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Cu2+ atoms. In the eleventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the twelfth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one Cu2+, one H1+, and one O2- atom. The O–O bond length is 1.43 Å. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one Cu2+, one H1+, and one O2- atom. The O–O bond length is 1.43 Å. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one O2- atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one O2- atom.