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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CuH2SeO5 by Materials Project

CuH2SeO5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.95 Å) and two longer (1.99 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent SeO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.95–2.50 Å. There are two 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 distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.68 Å) H–O bond length. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Se–O bond distances ranging from 1.66–1.70 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one Se6+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one Se6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one H1+, and one Se6+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuH2(SeO3)2 by Materials Project

CuH2(SeO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cu2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.51 Å. H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.65 Å) H–O bond length. Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.81 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Cu2+, one H1+, and one Se4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Cu2+, one H1+, and one Se4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuH6(SeO4)2 by Materials Project

CuH6(SeO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cu2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.59 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.64 Å) H–O bond length. In the second 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 third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.72 Å) and one longer (1.82 Å) Se–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and three H1+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one Se4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuH10SeO9 by Materials Project

CuH10SeO9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent SeO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.97–2.38 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent SeO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.94–2.48 Å. There are ten inequivalent H1+ sites. In the first 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 (1.66 Å) H–O bond length. In the second 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 third 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 fourth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.73 Å) H–O bond length. 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 0.99 Å. In the seventh 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 eighth 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 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 (1.66 Å) H–O bond length. In the tenth 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 (1.67 Å) H–O bond length. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with two CuO6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Se–O bond distances ranging from 1.67–1.70 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one Se6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one H1+, and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two H1+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+ and one Se6+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3H4SeO8 by Materials Project

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.

36 MATERIALS SCIENCE↗