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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NaCuH28CS6(N2O7)2 by Materials Project

NaCuCH8(SO2)6(NH4)4(H2O)2 crystallizes in the monoclinic Pc space group. The structure is one-dimensional and consists of eight ammonium molecules; four water molecules; and two NaCuCH8(SO2)6 ribbons oriented in the (1, 0, 1) direction. In each NaCuCH8(SO2)6 ribbon, Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share a cornercorner with one CH3O tetrahedra. There are a spread of Na–O bond distances ranging from 2.33–2.61 Å. Cu3+ is bonded in a trigonal planar geometry to three S2- atoms. There are one shorter (2.20 Å) and two longer (2.21 Å) Cu–S bond lengths. C4+ is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one NaO6 pentagonal pyramid. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–O bond length is 1.43 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the fifth 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 sixth 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 seventh 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 eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one Cu3+ and one S2- atom. The S–S bond length is 2.07 Å. In the second S2- site, S2- is bonded in a distorted water-like geometry to one Cu3+ and one S2- atom. The S–S bond length is 2.06 Å. In the third S2- site, S2- is bonded in a distorted single-bond geometry to one Cu3+ and one S2- atom. The S–S bond length is 2.05 Å. In the fourth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one S2- and three O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the fifth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one S2- and three O2- atoms. There is one shorter (1.47 Å) and two longer (1.50 Å) S–O bond length. In the sixth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one S2- and three O2- atoms. There is one shorter (1.48 Å) and two longer (1.50 Å) S–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S2- atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one S2- atom. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and one S2- atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one C4+, and one H1+ atom. In the eleventh O2- site, O2- is bonded in a water-like geometry to one Na1+ and two H1+ atoms. In the twelfth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCuF4 by Materials Project

LiCuF4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.92–2.56 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.94–2.56 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.96–2.46 Å. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.91–2.57 Å. There are four inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Cu–F bond distances ranging from 1.81–1.94 Å. In the second Cu3+ site, Cu3+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Cu–F bond distances ranging from 1.88–1.94 Å. In the third Cu3+ site, Cu3+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. There is three shorter (1.88 Å) and three longer (1.94 Å) Cu–F bond length. In the fourth Cu3+ site, Cu3+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Cu–F bond distances ranging from 1.81–1.95 Å. There are sixteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two Cu3+ atoms. In the second F1- site, F1- is bonded to three Li1+ and one Cu3+ atom to form a mixture of edge and corner-sharing FLi3Cu tetrahedra. In the third F1- site, F1- is bonded in a water-like geometry to one Li1+ and one Cu3+ atom. In the fourth F1- site, F1- is bonded to three Li1+ and one Cu3+ atom to form a mixture of edge and corner-sharing FLi3Cu trigonal pyramids. In the fifth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Cu3+ atom. In the sixth F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two equivalent Cu3+ atoms. In the seventh F1- site, F1- is bonded in a T-shaped geometry to one Li1+ and two equivalent Cu3+ atoms. In the eighth F1- site, F1- is bonded in a T-shaped geometry to one Li1+ and two equivalent Cu3+ atoms. In the ninth F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two equivalent Cu3+ atoms. In the tenth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Cu3+ atom. In the eleventh F1- site, F1- is bonded to three Li1+ and one Cu3+ atom to form a mixture of edge and corner-sharing FLi3Cu trigonal pyramids. In the twelfth F1- site, F1- is bonded in a water-like geometry to one Li1+ and one Cu3+ atom. In the thirteenth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Cu3+ atoms. In the fourteenth F1- site, F1- is bonded to three Li1+ and one Cu3+ atom to form a mixture of edge and corner-sharing FLi3Cu tetrahedra. In the fifteenth F1- site, F1- is bonded in a linear geometry to two Cu3+ atoms. In the sixteenth F1- site, F1- is bonded in a linear geometry to two Cu3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Cu3F11 by Materials Project

Li2Cu3F11 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three F1- atoms. There is two shorter (1.87 Å) and one longer (2.10 Å) Li–F bond length. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are two shorter (1.96 Å) and two longer (2.22 Å) Li–F bond lengths. In the third Li1+ site, Li1+ is bonded in a distorted square co-planar geometry to four F1- atoms. There are two shorter (1.95 Å) and two longer (2.20 Å) Li–F bond lengths. In the fourth Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three F1- atoms. There are two shorter (1.86 Å) and one longer (2.14 Å) Li–F bond lengths. There are three inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six F1- atoms to form a mixture of corner and edge-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 36–44°. There are a spread of Cu–F bond distances ranging from 1.85–2.00 Å. In the second Cu3+ site, Cu3+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 34–36°. There are a spread of Cu–F bond distances ranging from 1.81–1.94 Å. In the third Cu3+ site, Cu3+ is bonded to six F1- atoms to form a mixture of corner and edge-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 34–45°. There are a spread of Cu–F bond distances ranging from 1.85–2.01 Å. There are fourteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Cu3+ atoms. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one Cu3+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Cu3+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Cu3+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cu3+ atoms. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Cu3+ atoms. In the seventh F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Cu3+ atom. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Cu3+ atoms. In the ninth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Cu3+ atom. In the tenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cu3+ atoms. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Cu3+ atoms. In the twelfth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Cu3+ atoms. In the thirteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one Cu3+ atom. In the fourteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Cu3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3(BO3)2 by Materials Project

Cu3B2O6 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are eighteen inequivalent Cu2+ sites. In the first Cu2+ site, 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 1.85–1.98 Å. In the second Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.86–2.00 Å. In the third Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–1.96 Å. In the fourth Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–1.96 Å. In the fifth Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.56 Å. In the sixth Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.56 Å. In the seventh Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.89–2.42 Å. In the eighth Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with two BO4 tetrahedra and an edgeedge with one BO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.89–2.38 Å. In the ninth Cu2+ site, 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 1.92–1.94 Å. In the tenth Cu2+ site, 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 1.92–1.95 Å. In the eleventh Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share an edgeedge with one CuO5 square pyramid and an edgeedge with one BO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.90–2.63 Å. In the twelfth Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share an edgeedge with one CuO5 square pyramid and an edgeedge with one BO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.90–2.64 Å. In the thirteenth Cu2+ site, 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 1.94–2.03 Å. In the fourteenth Cu2+ site, 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 1.94–2.03 Å. In the fifteenth Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.37 Å. In the sixteenth Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–2.74 Å. In the seventeenth Cu2+ site, 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 1.96–2.02 Å. In the eighteenth Cu2+ site, 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 1.96–2.02 Å. There are twelve inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.40 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.40 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share an edgeedge with one CuO5 trigonal bipyramid. There are a spread of B–O bond distances ranging from 1.43–1.55 Å. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one CuO5 trigonal bipyramid. There are a spread of B–O bond distances ranging from 1.43–1.54 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the seventh B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share an edgeedge with one CuO5 square pyramid. There are a spread of B–O bond distances ranging from 1.42–1.54 Å. In the eighth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one CuO5 trigonal bipyramid and an edgeedge with one CuO5 square pyramid. There are a spread of B–O bond distances ranging from 1.42–1.54 Å. In the ninth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.40 Å. In the tenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the eleventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.41 Å) B–O bond length. In the twelfth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.41 Å) B–O bond length. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one B3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one B3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one B3+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one B3+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one B3+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Cu2+ and one B3+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Cu2+ and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Cu2+ and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Cu2+ and one B3+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one B3+ atom. In the seventeenth O2- site, O2- is bonded to three Cu2+ and one B3+ atom to form distorted corner-sharing OCu3B tetrahedra. In the eighteenth O2- site, O2- is bonded to three Cu2+ and one B3+ atom to form distorted corner-sharing OCu3B tetrahedra. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one B3+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one B3+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to three Cu2+ and one B3+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to three Cu2+ and one B3+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one B3+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one B3+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one B3+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one B3+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one B3+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one B3+ atom. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one B3+ atom. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one B3+ atom. In the thirty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one B3+ atom. In the thirty-second O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one B3+ atom. In the thirty-third O2- site, O2- is bonded in a 2-coordinate geometry to two Cu2+ and two B3+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Cu2+ and two B3+ atoms. In the thirty-fifth O2- site, O2- is bonded to three Cu2+ and one B3+ atom to form distorted corner-sharing OCu3B tetrahedra. In the thirty-sixth O2- site, O2- is bonded to three Cu2+ and one B3+ atom to form distorted corner-sharing OCu3B tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3Se2(ClO3)2 by Materials Project

Cu3(SeO3)2Cl2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four O2- and one Cl1- atom to form distorted edge-sharing CuClO4 square pyramids. There are a spread of Cu–O bond distances ranging from 1.92–2.59 Å. The Cu–Cl bond length is 2.21 Å. In the second Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to five O2- and one Cl1- atom. There are a spread of Cu–O bond distances ranging from 1.94–2.50 Å. The Cu–Cl bond length is 2.87 Å. In the third Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to three O2- and two Cl1- atoms. There is one shorter (1.97 Å) and two longer (1.99 Å) Cu–O bond length. There are one shorter (2.26 Å) and one longer (2.88 Å) Cu–Cl bond lengths. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.74–1.77 Å. In the second Se4+ site, 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 1.73–1.79 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cu2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cu2+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two Cu2+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one Se4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Cu2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted water-like geometry to two Cu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Long-range three-dimensional magnetic structures of the spin S =1 hexamer cluster fedotovite-like A 2 Cu 3 O ( SO 4 ) 3 ( A 2 = K 2 , NaK, Na 2 ): A neutron diffraction study

The crystal and magnetic structures of the spin S = 1 hexamer cluster fedotovite-like A 2 Cu 3 O(SO 4 ) 3 (A 2 = K 2 , NaK, Na 2 ) were studied by neutron powder diffraction at temperatures 1.6–290 K. The crystal structures in all compounds are well refined in the monoclinic space group C2/c. The basic magnetic units of the compounds are copper hexamers, which are coupled by weak superexchange interactions giving rise to three-dimensional long-range magnetic order below 3.0 < T N < 4.7 K. We have found that for A 2 = K 2 and NaK the propagation vector of the magnetic structure is k = [0,0,0], and the coupling of the Cu hexamers is ferromagnetic (FM) along the ab diagonal and antiferromagnetic along the bc diagonal. In contrast, for A = Na the propagation vector is k = [0,1,0], and the Cu hexamers are coupled antiferromagnetically (AFM) along the ab diagonal. Further, the hexamers are formed by three Cu pairs arranged along the b axis. The calculated spin expectation values $\langle s \rangle$ for the simplest symmetric spin Hamiltonian (obtained from inelastic neutron spectroscopy) of the isolated hexamers in the mean field amounted to $\langle s \rangle$ = 3/8 for the side spins Cu1 and Cu2 and $\langle s \rangle$ = 1/4 for Cu3 in the middle. The Cu spins are FM coupled in pairs and AFM between neighboring pairs. The experimental magnetic moments of the Cu 2+ ions turn out to be not completely collinear due to spin frustrations within the weak interhexamer interactions. The sizes of magnetic moments of Cu in the hexamers determined from the diffraction data are in fair agreement with the calculated values.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Materials Data on Na8Cu2O7 by Materials Project

Na8Cu2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are eight inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.43 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share a cornercorner with one NaO6 octahedra, corners with two equivalent NaO5 square pyramids, corners with two NaO4 tetrahedra, corners with four CuO4 tetrahedra, corners with two equivalent NaO4 trigonal pyramids, edges with two equivalent NaO6 octahedra, an edgeedge with one NaO5 square pyramid, an edgeedge with one CuO4 tetrahedra, edges with two NaO4 tetrahedra, and an edgeedge with one NaO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of Na–O bond distances ranging from 2.32–2.56 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with seven NaO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, an edgeedge with one NaO5 square pyramid, an edgeedge with one NaO4 tetrahedra, edges with four CuO4 tetrahedra, edges with two equivalent NaO5 trigonal bipyramids, and an edgeedge with one NaO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 28°. There are a spread of Na–O bond distances ranging from 2.46–2.68 Å. In the fourth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two equivalent NaO6 octahedra, corners with two equivalent NaO5 square pyramids, corners with three CuO4 tetrahedra, corners with four NaO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, corners with two equivalent NaO4 trigonal pyramids, an edgeedge with one NaO6 octahedra, and an edgeedge with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–53°. There are a spread of Na–O bond distances ranging from 2.30–2.44 Å. In the fifth Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 square pyramids that share corners with two equivalent NaO5 square pyramids, a cornercorner with one CuO4 tetrahedra, corners with five NaO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, a cornercorner with one NaO4 trigonal pyramid, an edgeedge with one NaO6 octahedra, an edgeedge with one NaO4 tetrahedra, edges with two equivalent CuO4 tetrahedra, an edgeedge with one NaO5 trigonal bipyramid, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of Na–O bond distances ranging from 2.34–2.73 Å. In the sixth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with three equivalent NaO6 octahedra, corners with two equivalent NaO5 square pyramids, corners with two CuO4 tetrahedra, corners with three NaO4 tetrahedra, corners with two equivalent NaO4 trigonal pyramids, an edgeedge with one NaO4 tetrahedra, an edgeedge with one CuO4 tetrahedra, an edgeedge with one NaO5 trigonal bipyramid, and an edgeedge with one NaO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 16–41°. There are a spread of Na–O bond distances ranging from 2.23–2.42 Å. In the seventh Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with two equivalent NaO6 octahedra, a cornercorner with one NaO5 square pyramid, corners with three NaO4 tetrahedra, corners with four CuO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, a cornercorner with one NaO4 trigonal pyramid, an edgeedge with one NaO5 square pyramid, an edgeedge with one NaO4 tetrahedra, an edgeedge with one NaO5 trigonal bipyramid, and an edgeedge with one NaO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 26–91°. There are a spread of Na–O bond distances ranging from 2.26–2.39 Å. In the eighth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share a cornercorner with one NaO5 square pyramid, corners with two CuO4 tetrahedra, corners with five NaO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, an edgeedge with one NaO6 octahedra, an edgeedge with one NaO5 square pyramid, an edgeedge with one CuO4 tetrahedra, and edges with two NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.32–2.44 Å. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to four O2- atoms to form CuO4 tetrahedra that share a cornercorner with one CuO4 tetrahedra, corners with four NaO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, a cornercorner with one NaO4 trigonal pyramid, edges with two equivalent NaO6 octahedra, edges with two equivalent NaO5 square pyramids, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.87–2.01 Å. In the second Cu3+ site, Cu3+ is bonded to four O2- atoms to form CuO4 tetrahedra that share a cornercorner with one NaO5 square pyramid, a cornercorner with one CuO4 tetrahedra, corners with five NaO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, a cornercorner with one NaO4 trigonal pyramid, edges with two equivalent NaO6 octahedra, edges with two NaO4 tetrahedra, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of Cu–O bond distances ranging from 1.90–1.97 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one Cu3+ atom to form a mixture of distorted corner and edge-sharing ONa5Cu octahedra. The corner-sharing octahedral tilt angles are 65°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and two Cu3+ atoms. In the third O2- site, O2- is bonded to five Na1+ and one Cu3+ atom to form a mixture of distorted corner and edge-sharing ONa5Cu octahedra. The corner-sharing octahedra tilt angles range from 5–65°. In the fourth O2- site, O2- is bonded in a 7-coordinate geometry to six Na1+ and one Cu3+ atom. In the fifth O2- site, O2- is bonded to five Na1+ and one Cu3+ atom to form a mixture of distorted corner and edge-sharing ONa5Cu octahedra. The corner-sharing octahedral tilt angles are 5°. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Cu3+ atom. In the seventh O2- site, O2- is bonded in a 7-coordinate geometry to six Na1+ and one Cu3+ atom.

36 MATERIALS SCIENCE↗