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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K2Cu(CO3)2 by Materials Project

K2Cu(CO3)2 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. K1+ is bonded to eight O2- atoms to form a mixture of distorted edge and corner-sharing KO8 hexagonal bipyramids. There are a spread of K–O bond distances ranging from 2.73–3.23 Å. Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.96 Å) and two longer (1.97 Å) Cu–O bond length. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.27 Å) and two longer (1.32 Å) C–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Cu2+, and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent K1+, one Cu2+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Cu(Cl2O)2 by Materials Project

K2Cu(OCl2)2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. K is bonded in a rectangular see-saw-like geometry to four equivalent Cl atoms. All K–Cl bond lengths are 3.01 Å. Cu is bonded in a linear geometry to two equivalent O atoms. Both Cu–O bond lengths are 1.78 Å. O is bonded in a distorted single-bond geometry to one Cu and two equivalent Cl atoms. Both O–Cl bond lengths are 2.14 Å. Cl is bonded in a 3-coordinate geometry to two equivalent K and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Cu(IF)2 by Materials Project

K2Cu(IF)2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. K1+ is bonded in a distorted square co-planar geometry to two equivalent I1- and four equivalent F1- atoms. Both K–I bond lengths are 3.76 Å. All K–F bond lengths are 2.65 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent I1- atoms. All Cu–I bond lengths are 2.65 Å. I1- is bonded in a distorted square co-planar geometry to two equivalent K1+ and two equivalent Cu2+ atoms. F1- is bonded in a square co-planar geometry to four equivalent K1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Cu(BrF)2 by Materials Project

K2Cu(BrF)2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. K1+ is bonded to two equivalent Br1- and four equivalent F1- atoms to form a mixture of distorted edge and corner-sharing KBr2F4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both K–Br bond lengths are 3.32 Å. All K–F bond lengths are 2.51 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent Br1- atoms. All Cu–Br bond lengths are 2.51 Å. Br1- is bonded in a square co-planar geometry to two equivalent K1+ and two equivalent Cu2+ atoms. F1- is bonded in a square co-planar geometry to four equivalent K1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Cu(ClF)2 by Materials Project

K2Cu(ClF)2 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to five equivalent Cl1- and four equivalent F1- atoms. There are four shorter (3.21 Å) and one longer (3.29 Å) K–Cl bond lengths. All K–F bond lengths are 2.92 Å. Cu2+ is bonded to two equivalent Cl1- and four equivalent F1- atoms to form corner-sharing CuCl2F4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Cu–Cl bond lengths are 2.33 Å. There are two shorter (1.92 Å) and two longer (2.56 Å) Cu–F bond lengths. Cl1- is bonded in a 6-coordinate geometry to five equivalent K1+ and one Cu2+ atom. F1- is bonded in a 1-coordinate geometry to four equivalent K1+ and two equivalent Cu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Cu(HCl2)2 by Materials Project

K2Cu(HCl2)2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are four shorter (3.23 Å) and four longer (3.24 Å) K–Cl bond lengths. Cu2+ is bonded in an octahedral geometry to two equivalent H and four Cl1- atoms. Both Cu–H bond lengths are 1.54 Å. There are two shorter (2.26 Å) and two longer (2.47 Å) Cu–Cl bond lengths. H is bonded in a single-bond geometry to one Cu2+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Cu2+ atom. In the second Cl1- site, Cl1- is bonded to four equivalent K1+ and one Cu2+ atom to form a mixture of edge and corner-sharing ClK4Cu square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Cu(Si2O5)2 by Materials Project

K2Cu(Si2O5)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.06 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.09 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.83–3.29 Å. In the fourth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.80–3.05 Å. Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–1.97 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.67 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Cu2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Cu2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Cu2+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Cu2+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and two Si4+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two equivalent Si4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two equivalent Si4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two equivalent Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Cu(Cl2O)2 by Materials Project

K2Cu(OCl2)2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. K is bonded in a body-centered cubic geometry to eight Cl atoms. There are four shorter (3.28 Å) and four longer (3.29 Å) K–Cl bond lengths. Cu is bonded in a 6-coordinate geometry to two O and four Cl atoms. Both Cu–O bond lengths are 1.75 Å. There are two shorter (2.22 Å) and two longer (2.87 Å) Cu–Cl bond lengths. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cu atom. In the second O site, O is bonded in a single-bond geometry to one Cu atom. In the third O site, O is bonded in a single-bond geometry to one Cu atom. The O–Cu bond length is 1.75 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded to four equivalent K and one Cu atom to form a mixture of distorted corner, edge, and face-sharing ClK4Cu square pyramids. In the second Cl site, Cl is bonded to four equivalent K and one Cu atom to form a mixture of corner, edge, and face-sharing ClK4Cu square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Cu(SO5)2 by Materials Project

K2Cu(SO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.85–3.19 Å. In the second K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.73–3.04 Å. Cu is bonded to five O atoms to form CuO5 square pyramids that share corners with three SO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.76–2.28 Å. There are two inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one CuO5 square pyramid. There is three shorter (1.47 Å) and one longer (1.59 Å) S–O bond length. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent CuO5 square pyramids. There are a spread of S–O bond distances ranging from 1.46–1.55 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one K, one Cu, and one S atom. In the second O site, O is bonded in a distorted single-bond geometry to three K and one S atom. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent K and one S atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one K, one Cu, and one S atom. In the fifth O site, O is bonded in a 1-coordinate geometry to one K, one Cu, and one S atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two equivalent K and one S atom. In the seventh O site, O is bonded in a single-bond geometry to one Cu atom. In the eighth O site, O is bonded in a distorted single-bond geometry to three K and one S atom. In the ninth O site, O is bonded in a single-bond geometry to one Cu atom. In the tenth O site, O is bonded in a distorted single-bond geometry to two equivalent K and one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Cu(Cl2O)2 by Materials Project

K2CuCl4O2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional and consists of two hydrogen peroxide molecules and one K2CuCl4 framework. In the K2CuCl4 framework, K is bonded in a body-centered cubic geometry to eight equivalent Cl atoms. All K–Cl bond lengths are 3.37 Å. Cu is bonded in a square co-planar geometry to four equivalent Cl atoms. All Cu–Cl bond lengths are 2.28 Å. Cl is bonded in a distorted single-bond geometry to four equivalent K and one Cu atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Cu(PO3)4 by Materials Project

K2Cu(PO3)4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.72–2.98 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.67–3.38 Å. Cu2+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.76 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Cu2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Cu2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Cu2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two P5+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Cu2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Cu2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Cu(PS3)3 by Materials Project

K2Cu(PS3)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of K–S bond distances ranging from 3.41–3.96 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.32–3.81 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four PS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.30–2.32 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with two equivalent CuS4 tetrahedra and corners with two PS4 tetrahedra. There are two shorter (2.01 Å) and two longer (2.14 Å) P–S bond lengths. In the second P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one CuS4 tetrahedra and corners with two PS4 tetrahedra. There are a spread of P–S bond distances ranging from 1.99–2.15 Å. In the third P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one CuS4 tetrahedra and corners with two PS4 tetrahedra. There are a spread of P–S bond distances ranging from 1.97–2.15 Å. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to one K1+ and two P5+ atoms. In the second S2- site, S2- is bonded in a distorted water-like geometry to three K1+, one Cu1+, and one P5+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to three K1+ and one P5+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to three K1+ and one P5+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Cu1+, and one P5+ atom. In the sixth S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Cu1+, and one P5+ atom. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to one K1+, one Cu1+, and one P5+ atom. In the eighth S2- site, S2- is bonded in a distorted water-like geometry to one K1+ and two P5+ atoms. In the ninth S2- site, S2- is bonded in a distorted water-like geometry to one K1+ and two P5+ atoms.

36 MATERIALS SCIENCE↗