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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on MnCu3(PO4)4 by Materials Project

MnCu3(PO4)4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Mn7+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.25 Å. There are three inequivalent Cu+1.67+ sites. In the first Cu+1.67+ site, Cu+1.67+ is bonded to six O2- atoms to form distorted CuO6 pentagonal pyramids that share corners with four equivalent CuO6 pentagonal pyramids, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.87–2.31 Å. In the second Cu+1.67+ site, Cu+1.67+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.86–2.51 Å. In the third Cu+1.67+ site, Cu+1.67+ is bonded to six O2- atoms to form distorted CuO6 pentagonal pyramids that share corners with four equivalent CuO6 pentagonal pyramids, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.88–2.32 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with three CuO6 pentagonal pyramids, and an edgeedge with one CuO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 48°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one CuO6 pentagonal pyramid, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CuO6 pentagonal pyramids and an edgeedge with one CuO6 pentagonal pyramid. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MnO6 octahedra and a cornercorner with one CuO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 52°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn7+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Cu+1.67+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu+1.67+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu+1.67+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn7+, one Cu+1.67+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu+1.67+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu+1.67+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu+1.67+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn7+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu+1.67+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Mn7+, one Cu+1.67+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu+1.67+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnCu3(SeO3)4 by Materials Project

MnCu3(SeO3)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Mn7+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six CuO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Mn–O bond distances ranging from 2.07–2.44 Å. There are three inequivalent Cu+1.67+ sites. In the first Cu+1.67+ site, Cu+1.67+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent CuO6 octahedra and corners with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Cu–O bond distances ranging from 2.00–2.49 Å. In the second Cu+1.67+ site, Cu+1.67+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent MnO6 octahedra and corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of Cu–O bond distances ranging from 1.96–2.51 Å. In the third Cu+1.67+ site, Cu+1.67+ is bonded to six O2- atoms to form distorted corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Cu–O bond distances ranging from 1.94–2.55 Å. There are two inequivalent Se3+ sites. In the first Se3+ site, Se3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.73–1.80 Å. In the second Se3+ site, Se3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.74 Å) and two longer (1.77 Å) Se–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Cu+1.67+ and one Se3+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Mn7+, one Cu+1.67+, and one Se3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Mn7+, one Cu+1.67+, and one Se3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu+1.67+ and one Se3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu+1.67+ and one Se3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn7+, one Cu+1.67+, and one Se3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2(MnCu3)3 by Materials Project

Ce2(MnCu3)3 crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded to five Mn and seven Cu atoms to form a mixture of distorted face and edge-sharing CeMn5Cu7 cuboctahedra. There are a spread of Ce–Mn bond distances ranging from 2.65–3.01 Å. There are a spread of Ce–Cu bond distances ranging from 2.77–3.07 Å. In the second Ce site, Ce is bonded to four Mn and eight Cu atoms to form distorted CeMn4Cu8 cuboctahedra that share edges with eight CeMn5Cu7 cuboctahedra and faces with two equivalent CeMn4Cu8 cuboctahedra. There are a spread of Ce–Mn bond distances ranging from 2.72–3.02 Å. There are a spread of Ce–Cu bond distances ranging from 2.87–3.05 Å. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded in a 11-coordinate geometry to three Ce, two equivalent Mn, and six Cu atoms. Both Mn–Mn bond lengths are 2.65 Å. There are two shorter (2.53 Å) and four longer (2.68 Å) Mn–Cu bond lengths. In the second Mn site, Mn is bonded in a 11-coordinate geometry to three Ce and eight Cu atoms. There are a spread of Mn–Cu bond distances ranging from 2.50–2.69 Å. In the third Mn site, Mn is bonded in a 11-coordinate geometry to three Ce, two equivalent Mn, and six Cu atoms. There are two shorter (2.50 Å) and four longer (2.69 Å) Mn–Cu bond lengths. There are five inequivalent Cu sites. In the first Cu site, Cu is bonded in a 11-coordinate geometry to three Ce, two equivalent Mn, and six Cu atoms. There are two shorter (2.48 Å) and four longer (2.69 Å) Cu–Cu bond lengths. In the second Cu site, Cu is bonded in a 11-coordinate geometry to three equivalent Ce, one Mn, and seven Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.58–2.68 Å. In the third Cu site, Cu is bonded in a 11-coordinate geometry to three equivalent Ce, two Mn, and six Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.59–2.66 Å. In the fourth Cu site, Cu is bonded in a 10-coordinate geometry to four Mn and six Cu atoms. Both Cu–Cu bond lengths are 2.46 Å. In the fifth Cu site, Cu is bonded in a 10-coordinate geometry to two equivalent Mn and eight Cu atoms. Both Cu–Cu bond lengths are 2.46 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnCu3 by Materials Project

Cu3Mn is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mn is bonded to twelve equivalent Cu atoms to form MnCu12 cuboctahedra that share corners with six equivalent MnCu12 cuboctahedra, corners with twelve equivalent CuMn4Cu8 cuboctahedra, edges with eighteen equivalent CuMn4Cu8 cuboctahedra, faces with eight equivalent MnCu12 cuboctahedra, and faces with twelve equivalent CuMn4Cu8 cuboctahedra. All Mn–Cu bond lengths are 2.60 Å. Cu is bonded to four equivalent Mn and eight equivalent Cu atoms to form CuMn4Cu8 cuboctahedra that share corners with four equivalent MnCu12 cuboctahedra, corners with fourteen equivalent CuMn4Cu8 cuboctahedra, edges with six equivalent MnCu12 cuboctahedra, edges with twelve equivalent CuMn4Cu8 cuboctahedra, faces with four equivalent MnCu12 cuboctahedra, and faces with sixteen equivalent CuMn4Cu8 cuboctahedra. There are six shorter (2.59 Å) and two longer (2.61 Å) Cu–Cu bond lengths.

36 MATERIALS SCIENCE↗