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DOE OSTI2020

Materials Data on Cu3(I3O10)2 by Materials Project

Cu3(O10I3)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Cu3(O10I3)2 sheet oriented in the (1, 0, 1) direction. there are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a square co-planar geometry to four O atoms. There is two shorter (1.88 Å) and two longer (1.90 Å) Cu–O bond length. In the second Cu site, Cu is bonded to five O atoms to form distorted edge-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.90–2.01 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.83 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Cu and one I atom. The O–I bond length is 1.86 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Cu and one I atom. The O–I bond length is 1.89 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Cu and one I atom. The O–I bond length is 1.85 Å. In the fifth O site, O is bonded in a distorted single-bond geometry to one I atom. The O–I bond length is 1.82 Å. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Cu and one I atom. The O–I bond length is 1.89 Å. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Cu and one I atom. The O–I bond length is 1.86 Å. In the eighth O site, O is bonded in a distorted single-bond geometry to one I atom. The O–I bond length is 1.85 Å. In the ninth O site, O is bonded in a distorted single-bond geometry to one I atom. The O–I bond length is 1.83 Å. In the tenth O site, O is bonded in a water-like geometry to two equivalent Cu atoms. There are three inequivalent I sites. In the first I site, I is bonded in a 3-coordinate geometry to three O atoms. In the second I site, I is bonded in a 3-coordinate geometry to three O atoms. In the third I site, I is bonded in a 3-coordinate geometry to three O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3(P2O7)2 by Materials Project

Cu3(P2O7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cu+2.67+ sites. In the first Cu+2.67+ site, Cu+2.67+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.84–2.58 Å. In the second Cu+2.67+ site, Cu+2.67+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.91–2.52 Å. There are two 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 CuO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CuO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–48°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu+2.67+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu+2.67+ and one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu+2.67+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Cu+2.67+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Cu+2.67+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3(P2O7)2 by Materials Project

Cu3(P2O7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Cu+2.67+ sites. In the first Cu+2.67+ site, Cu+2.67+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent PO4 tetrahedra, corners with two equivalent CuO5 trigonal bipyramids, and edges with two equivalent PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.92–2.16 Å. In the second Cu+2.67+ site, Cu+2.67+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with two CuO6 octahedra and corners with five PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–69°. There are a spread of Cu–O bond distances ranging from 1.95–2.04 Å. In the third Cu+2.67+ site, Cu+2.67+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six PO4 tetrahedra, a cornercorner with one CuO5 trigonal bipyramid, and edges with two CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.90–2.57 Å. In the fourth Cu+2.67+ site, Cu+2.67+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.92–2.29 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 corners with four CuO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–59°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CuO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two equivalent CuO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 53–71°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CuO6 octahedra, a cornercorner with one PO4 tetrahedra, a cornercorner with one CuO5 trigonal bipyramid, and an edgeedge with one CuO6 octahedra. The corner-sharing octahedra tilt angles range from 36–58°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CuO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two equivalent CuO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu+2.67+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu+2.67+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted L-shaped geometry to one Cu+2.67+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu+2.67+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu+2.67+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Cu+2.67+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu+2.67+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Cu+2.67+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu+2.67+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu+2.67+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu+2.67+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Cu+2.67+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3(MoO5)2 by Materials Project

Cu3(MoO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. There are a spread of Mo–O bond distances ranging from 1.76–1.84 Å. There are two inequivalent Cu+2.67+ sites. In the first Cu+2.67+ site, Cu+2.67+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four equivalent MoO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.88–2.45 Å. In the second Cu+2.67+ site, Cu+2.67+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.87–2.62 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cu+2.67+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+ and two Cu+2.67+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one Cu+2.67+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo6+ and two Cu+2.67+ atoms. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Cu+2.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3(CO4)2 by Materials Project

Cu3(CO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cu+2.67+ sites. In the first Cu+2.67+ site, Cu+2.67+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.88 Å) and two longer (1.92 Å) Cu–O bond length. In the second Cu+2.67+ site, Cu+2.67+ is bonded to five O2- atoms to form distorted edge-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.87–2.52 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Cu+2.67+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu+2.67+ and one C4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cu+2.67+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu+2.67+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3(OF)2 by Materials Project

Cu3(OF)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to two O2- and two F1- atoms. There is one shorter (1.94 Å) and one longer (1.96 Å) Cu–O bond length. There is one shorter (1.95 Å) and one longer (1.98 Å) Cu–F bond length. In the second Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to three O2- and two F1- atoms. There is one shorter (1.94 Å) and two longer (1.95 Å) Cu–O bond length. There are one shorter (1.99 Å) and one longer (2.49 Å) Cu–F bond lengths. In the third Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. There are a spread of Cu–O bond distances ranging from 1.85–2.64 Å. There are one shorter (2.37 Å) and one longer (2.53 Å) Cu–F bond lengths. In the fourth Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to three O2- and two F1- atoms. There are a spread of Cu–O bond distances ranging from 1.93–1.97 Å. There are one shorter (1.99 Å) and one longer (2.52 Å) Cu–F bond lengths. In the fifth Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to two O2- and three F1- atoms. There is one shorter (1.89 Å) and one longer (1.90 Å) Cu–O bond length. There are a spread of Cu–F bond distances ranging from 2.02–2.47 Å. In the sixth Cu2+ site, Cu2+ is bonded to three O2- and two F1- atoms to form edge-sharing CuO3F2 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.91–1.98 Å. There are one shorter (1.99 Å) and one longer (2.22 Å) Cu–F bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Cu2+ atoms to form a mixture of distorted corner and edge-sharing OCu4 tetrahedra. In the second O2- site, O2- is bonded to four Cu2+ atoms to form a mixture of corner and edge-sharing OCu4 trigonal pyramids. In the third O2- site, O2- is bonded to four Cu2+ atoms to form a mixture of corner and edge-sharing OCu4 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to five Cu2+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted L-shaped geometry to two Cu2+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to four Cu2+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to four Cu2+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Cu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3(P2O7)2 by Materials Project

Cu3(P2O7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cu+2.67+ sites. In the first Cu+2.67+ site, Cu+2.67+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–2.52 Å. In the second Cu+2.67+ site, Cu+2.67+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.94–2.28 Å. There are two 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 CuO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CuO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–62°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu+2.67+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu+2.67+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cu+2.67+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu+2.67+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu+2.67+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu+2.67+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3(OF)2 by Materials Project

Cu3(OF)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to two equivalent O2- and two equivalent F1- atoms. Both Cu–O bond lengths are 1.89 Å. Both Cu–F bond lengths are 1.97 Å. In the second Cu2+ site, Cu2+ is bonded to three equivalent O2- and three equivalent F1- atoms to form distorted edge-sharing CuO3F3 octahedra. There are a spread of Cu–O bond distances ranging from 1.90–1.97 Å. There are a spread of Cu–F bond distances ranging from 2.15–2.57 Å. O2- is bonded to four Cu2+ atoms to form a mixture of edge and corner-sharing OCu4 trigonal pyramids. F1- is bonded in a 4-coordinate geometry to four Cu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3(AsO4)2 by Materials Project

Cu3(AsO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with five equivalent AsO4 tetrahedra and corners with two equivalent CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.96–2.30 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.94 Å) and two longer (1.98 Å) Cu–O bond length. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with five equivalent CuO5 trigonal bipyramids. There are a spread of As–O bond distances ranging from 1.71–1.77 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Cu2+ and one As5+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Cu2+ and one As5+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two Cu2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3(AsO4)2 by Materials Project

Cu3(AsO4)2 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 square co-planar geometry to four O2- atoms. There is two shorter (1.92 Å) and two longer (1.98 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with five equivalent AsO4 tetrahedra and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.94–2.50 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with five equivalent CuO5 trigonal bipyramids. There are a spread of As–O bond distances ranging from 1.70–1.77 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one As5+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Cu2+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3(PO4)2 by Materials Project

Cu3(PO4)2 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 five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with five equivalent PO4 tetrahedra and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.94–2.66 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.94 Å) and two longer (1.97 Å) Cu–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five equivalent CuO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3(AsO4)2 by Materials Project

Cu3(AsO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with five AsO4 tetrahedra, a cornercorner with one CuO5 trigonal bipyramid, and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.92–2.18 Å. In the second 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 1.92–2.42 Å. In the third Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with five AsO4 tetrahedra, a cornercorner with one CuO5 trigonal bipyramid, and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.94–2.20 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with five CuO5 trigonal bipyramids. There are a spread of As–O bond distances ranging from 1.71–1.75 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with five CuO5 trigonal bipyramids. There are a spread of As–O bond distances ranging from 1.72–1.76 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one As5+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Cu2+ and one As5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one As5+ atom.

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 Cu3P4C4(NO6)2 by Materials Project

Cu3(PO3)4(C2N)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional and consists of eight ch3nc molecules and one Cu3(PO3)4 framework. In the Cu3(PO3)4 framework, there are two inequivalent Cu+1.33+ sites. In the first Cu+1.33+ site, Cu+1.33+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.43 Å. In the second Cu+1.33+ site, Cu+1.33+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–1.98 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.51–1.54 Å. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.51 Å) and two longer (1.53 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu+1.33+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu+1.33+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu+1.33+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu+1.33+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu+1.33+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu+1.33+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3H8S4(NO8)2 by Materials Project

Cu3(SO4)4(NH4)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of eight ammonium molecules and one Cu3(SO4)4 framework. In the Cu3(SO4)4 framework, there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with five SO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.94–2.29 Å. In the second 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 1.94–2.01 Å. There are three inequivalent S2+ sites. In the first S2+ site, S2+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent CuO5 trigonal bipyramids. There is one shorter (1.46 Å) and three longer (1.50 Å) S–O bond length. In the second S2+ site, S2+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent CuO5 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the third S2+ site, S2+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent CuO5 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one S2+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu2+ and one S2+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one S2+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one S2+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu2+ and one S2+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one S2+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu2+ and one S2+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one S2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Size-Dependent Optical Band Gaps in Metal–Organic Framework Nanoparticles

Decades of research into size-dependent semiconductor optical gaps have focused on quantum confinement as the dominant mechanism. Emerging reports indicate that lattice strain─intentional or incidental─can impart optical shifts similar or greater in magnitude. Here, we report evidence of optical absorption and photoluminescence spectra of M(1,2,3-triazolate)2 (M = Mg, Cr, Mn, Fe, Co, Cu, Zn, or Cd) nanoparticles that blueshift from bulk values with decreasing particle sizes in a manner that defies explanation by conventional quantum confinement. Here, the phenomenon persists for particle sizes as large as 200 nm, whereas quantum confinement generally ceases beyond 20–30 nm diameters and follows a weaker dependence on the particle radius. Computational simulations and crystallographic analysis suggest that this behavior arises from size-dependent changes to metal–linker bonding that manifest in strain values comparable to literature reports of strain-induced optical shifts in other classes of materials. This behavior appears beyond this family of materials in other notable examples of metal–organic frameworks (MOFs), including the well-studied Cu3(trimesate)2 (CuBTC), where smaller sizes correlate with blueshifted optical gaps. Taken together, these results represent one of the few examples of size-dependent strain in crystalline materials and reinforce the emerging view that MOFs become softer materials when isolated as nanoparticles.

Electrical conductivity↗
DOE OSTI2020

Materials Data on LiCu2F7 by Materials Project

LiCu2F7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three F1- atoms. There is two shorter (1.83 Å) and one longer (1.85 Å) Li–F bond length. In the second Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three F1- atoms. There are a spread of Li–F bond distances ranging from 1.83–1.87 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 39–48°. There are a spread of Cu–F bond distances ranging from 1.85–2.03 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 40–48°. There are a spread of Cu–F bond distances ranging from 1.87–2.02 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 39–45°. There are a spread of Cu–F bond distances ranging from 1.82–2.02 Å. 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 40–45°. There are a spread of Cu–F bond distances ranging from 1.84–2.00 Å. There are fourteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two Cu3+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two Cu3+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Cu3+ atoms. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Cu3+ atoms. 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 bent 120 degrees geometry to one Li1+ and one Cu3+ atom. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to two Cu3+ atoms. In the eighth F1- site, F1- is bonded in a 2-coordinate geometry to two 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 2-coordinate geometry to two Cu3+ atoms. In the eleventh F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Cu3+ atom. In the twelfth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Cu3+ atoms. In the thirteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cu3+ atoms. In the fourteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cu3+ atoms.

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↗