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DOE OSTI2020

Materials Data on Cu(CO3)2 by Materials Project

Cu(CO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two CuO4 clusters and one Cu(C2O4)2 sheet oriented in the (1, 0, 0) direction. In each CuO4 cluster, Cu is bonded in a distorted rectangular see-saw-like geometry to four O atoms. All Cu–O bond lengths are 1.83 Å. There are two inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one Cu and one O atom. The O–O bond length is 1.45 Å. In the second O site, O is bonded in a 1-coordinate geometry to one Cu and one O atom. In the Cu(C2O4)2 sheet, Cu is bonded in a distorted octahedral geometry to six O atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.53 Å. There are two inequivalent C sites. In the first C site, C is bonded in a linear geometry to two O atoms. There is one shorter (1.17 Å) and one longer (1.18 Å) C–O bond length. In the second C site, C is bonded in a linear geometry to two O atoms. There is one shorter (1.17 Å) and one longer (1.18 Å) C–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Cu and one C atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Cu and one C atom. In the third O site, O is bonded in a single-bond geometry to one C atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Cu and one C atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuH12C4(NO)6 by Materials Project

Cu(CO3)2(CN3H6)2 crystallizes in the tetragonal P-4n2 space group. The structure is three-dimensional and consists of eight guanidinium molecules and one Cu(CO3)2 framework. In the Cu(CO3)2 framework, there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.99 Å. In the second Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 2.00 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 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 single-bond geometry to one C4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one C4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl2Cu(CO3)2 by Materials Project

CuTl2(CO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cu2+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 2.01–2.29 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to nine O2- atoms. There are a spread of Tl–O bond distances ranging from 2.71–3.51 Å. In the second Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (2.67 Å) and one longer (2.87 Å) Tl–O bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.28 Å) and two longer (1.31 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.32 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Tl1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+, two equivalent Tl1+, and one C4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+, two Tl1+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+, two equivalent Tl1+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Cu2+, two equivalent Tl1+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+, two Tl1+, and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCu2(CO3)2 by Materials Project

LiCu2(CO3)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.00 Å. There are two inequivalent Cu+1.50+ sites. In the first Cu+1.50+ site, Cu+1.50+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–2.41 Å. In the second Cu+1.50+ site, Cu+1.50+ 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 1.90–2.27 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Cu+1.50+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu+1.50+, and one C4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu+1.50+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Cu+1.50+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu+1.50+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu+1.50+, and one C4+ atom.

36 MATERIALS SCIENCE↗
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 LiCu2(CO3)2 by Materials Project

LiCu2(CO3)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent CuO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.92–2.00 Å. There are two inequivalent Cu+1.50+ sites. In the first Cu+1.50+ site, Cu+1.50+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.61 Å. In the second Cu+1.50+ site, Cu+1.50+ is bonded to four O2- atoms to form distorted CuO4 trigonal pyramids that share corners with three equivalent LiO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.97–2.42 Å. There are two inequivalent C4+ sites. In the first C4+ site, 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. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.31 Å) C–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+1.50+ and one C4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Cu+1.50+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Cu+1.50+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu+1.50+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Cu+1.50+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu+1.50+, and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Cu(CO3)2 by Materials Project

Na2Cu(CO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.66 Å. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.95 Å) and two longer (1.98 Å) Cu–O bond length. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.32 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Cu2+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Cu2+, and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbCoCuF6 by Materials Project

RbCoCuF6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Rb1+ is bonded to six F1- atoms to form RbF6 octahedra that share corners with six equivalent CoF6 octahedra and corners with six equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 67–68°. There are five shorter (3.10 Å) and one longer (3.17 Å) Rb–F bond lengths. Co3+ is bonded to six F1- atoms to form CoF6 octahedra that share corners with two equivalent CoF6 octahedra, corners with four equivalent CuF6 octahedra, and corners with six equivalent RbF6 octahedra. The corner-sharing octahedra tilt angles range from 44–68°. There is four shorter (1.93 Å) and two longer (1.98 Å) Co–F bond length. Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent CuF6 octahedra, corners with four equivalent CoF6 octahedra, and corners with six equivalent RbF6 octahedra. The corner-sharing octahedra tilt angles range from 45–68°. There is two shorter (1.96 Å) and four longer (2.03 Å) Cu–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Rb1+ and two equivalent Co3+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Rb1+ and two equivalent Cu2+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Rb1+, one Co3+, and one Cu2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsCoCuF6 by Materials Project

CsCoCuF6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cs1+ is bonded to six F1- atoms to form CsF6 octahedra that share corners with six equivalent CoF6 octahedra and corners with six equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 68–70°. There are a spread of Cs–F bond distances ranging from 3.15–3.20 Å. Co3+ is bonded to six F1- atoms to form CoF6 octahedra that share corners with two equivalent CoF6 octahedra, corners with four equivalent CuF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 43–68°. There is two shorter (1.96 Å) and four longer (1.98 Å) Co–F bond length. Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent CuF6 octahedra, corners with four equivalent CoF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 42–70°. There is four shorter (1.96 Å) and two longer (2.00 Å) Cu–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Co3+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Cu2+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+, one Co3+, and one Cu2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuH6C2O7 by Materials Project

CuH4(CO3)2H2O crystallizes in the orthorhombic Pcca space group. The structure is one-dimensional and consists of four water molecules and two CuH4(CO3)2 ribbons oriented in the (0, 1, 0) direction. In each CuH4(CO3)2 ribbon, Cu2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 2.08–2.14 Å. C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+ and one C3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one C3+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuH14C4(NO2)4 by Materials Project

CuH6(CO3)2(CO(NH2)2)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four formylhydrazine molecules and one CuH6(CO3)2 sheet oriented in the (1, 0, 0) direction. In the CuH6(CO3)2 sheet, Cu2+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 2.02–2.62 Å. C3+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. Both C–O bond lengths are 1.27 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C3+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Cu2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one C3+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one C3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnCu(CO3)4 by Materials Project

MnO4Cu(C2O4)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two MnO4 clusters and one Cu(C2O4)2 sheet oriented in the (1, 0, 0) direction. In each MnO4 cluster, Mn7+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.68 Å) and two longer (1.88 Å) Mn–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mn7+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Mn7+ atom. In the Cu(C2O4)2 sheet, Cu1+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 2.08–2.31 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.17 Å) and one longer (1.18 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.17 Å) and one longer (1.18 Å) C–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu1+ and one C4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu1+ and one C4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu1+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnCu(CO3)4 by Materials Project

Cu(C2O4)2ZnO4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two ZnO4 clusters and one Cu(C2O4)2 sheet oriented in the (0, 0, 1) direction. In each ZnO4 cluster, Zn is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There is two shorter (1.89 Å) and two longer (1.97 Å) Zn–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one Zn and one O atom. The O–O bond length is 1.49 Å. In the second O site, O is bonded in a 1-coordinate geometry to one Zn and one O atom. In the Cu(C2O4)2 sheet, Cu is bonded in an octahedral geometry to six O atoms. There are a spread of Cu–O bond distances ranging from 2.19–2.23 Å. There are two inequivalent C sites. In the first C site, C is bonded in a linear geometry to two O atoms. Both C–O bond lengths are 1.18 Å. In the second C site, C is bonded in a linear geometry to two O atoms. There is one shorter (1.17 Å) and one longer (1.18 Å) C–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Cu and one C atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Cu and one C atom. In the third O site, O is bonded in a single-bond geometry to one C atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Cu and one C atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuH10(CO4)2 by Materials Project

CuH6(CO3)2(H2O)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of eight water molecules and two CuH6(CO3)2 sheets oriented in the (0, 0, 1) direction. In each CuH6(CO3)2 sheet, there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.50 Å. In the second Cu2+ site, Cu2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.97–2.48 Å. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. In the second C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Cu2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one C2+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one C2+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one C2+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one C2+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuNi3(CO3)8 by Materials Project

NiCu(CO2)8(NiO4)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two NiO4 clusters and one NiCu(CO2)8 sheet oriented in the (0, 1, 0) direction. In each NiO4 cluster, Ni is bonded in a square co-planar geometry to four equivalent O atoms. All Ni–O bond lengths are 1.73 Å. O is bonded in a single-bond geometry to one Ni atom. In the NiCu(CO2)8 sheet, Ni is bonded in an octahedral geometry to six O atoms. There are a spread of Ni–O bond distances ranging from 2.11–2.33 Å. Cu is bonded in an octahedral geometry to six O atoms. There are a spread of Cu–O bond distances ranging from 2.13–2.37 Å. There are four inequivalent C sites. In the first C site, C is bonded in a linear geometry to two O atoms. There is one shorter (1.17 Å) and one longer (1.18 Å) C–O bond length. In the second C site, C is bonded in a linear geometry to two O atoms. There is one shorter (1.17 Å) and one longer (1.18 Å) C–O bond length. In the third C site, C is bonded in a linear geometry to two O atoms. There is one shorter (1.17 Å) and one longer (1.18 Å) C–O bond length. In the fourth C site, C is bonded in a linear geometry to two O atoms. There is one shorter (1.17 Å) and one longer (1.18 Å) C–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Ni and one C atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Cu and one C atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Ni and one C atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Cu and one C atom. In the fifth O site, O is bonded in a single-bond geometry to one C atom. In the sixth O site, O is bonded in a single-bond geometry to one C atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Cu and one C atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Ni and one C atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCu3(CO3)3 by Materials Project

LiCu3(CO3)3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with four CuO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.05–2.10 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with four CuO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.04–2.15 Å. There are three inequivalent Cu+1.67+ sites. In the first Cu+1.67+ site, Cu+1.67+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with two equivalent CuO4 tetrahedra and corners with two LiO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.91–2.15 Å. In the second Cu+1.67+ site, Cu+1.67+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with two equivalent CuO4 tetrahedra and corners with two LiO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.19 Å. In the third Cu+1.67+ site, Cu+1.67+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.97–2.62 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.33 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.32 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.28 Å) and two longer (1.30 Å) C–O bond length. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.28 Å) and two longer (1.30 Å) C–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu+1.67+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted tetrahedral geometry to one Li1+, two equivalent Cu+1.67+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu+1.67+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu+1.67+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Li1+, two equivalent Cu+1.67+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu+1.67+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu+1.67+ and one C4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu+1.67+ and one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu+1.67+, and one C4+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Cu+1.67+ and one C4+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Cu+1.67+, and one C4+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Cu+1.67+, and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2CaCo2CuF14 by Materials Project

Ba2CaCo2CuF14 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.70–3.28 Å. In the second Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.76–3.20 Å. In the third Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.73–3.24 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.74–3.21 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ca–F bond distances ranging from 2.27–2.54 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ca–F bond distances ranging from 2.29–2.56 Å. There are four inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six F1- atoms to form CoF6 octahedra that share corners with two equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 47–59°. There are a spread of Co–F bond distances ranging from 1.87–2.00 Å. In the second Co3+ site, Co3+ is bonded to six F1- atoms to form CoF6 octahedra that share corners with two equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 44–61°. There are a spread of Co–F bond distances ranging from 1.84–2.04 Å. In the third Co3+ site, Co3+ is bonded to six F1- atoms to form CoF6 octahedra that share corners with two equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 47–59°. There are a spread of Co–F bond distances ranging from 1.87–2.00 Å. In the fourth Co3+ site, Co3+ is bonded to six F1- atoms to form CoF6 octahedra that share corners with two equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of Co–F bond distances ranging from 1.89–2.00 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six F1- atoms to form distorted CuF6 octahedra that share corners with four CoF6 octahedra. The corner-sharing octahedra tilt angles range from 44–61°. There are a spread of Cu–F bond distances ranging from 1.89–2.46 Å. In the second Cu2+ site, Cu2+ is bonded to six F1- atoms to form distorted CuF6 octahedra that share corners with four CoF6 octahedra. The corner-sharing octahedra tilt angles range from 47–59°. There are a spread of Cu–F bond distances ranging from 1.89–2.46 Å. There are twenty-eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to one Ba2+, one Ca2+, and one Co3+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two Ba2+, one Co3+, and one Cu2+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+, one Co3+, and one Cu2+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Co3+ atom. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Ca2+, and one Cu2+ atom. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Ca2+, and one Cu2+ atom. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to two Ba2+, one Co3+, and one Cu2+ atom. In the eighth F1- site, F1- is bonded in a 1-coordinate geometry to one Ba2+, one Ca2+, and one Co3+ atom. In the ninth F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+, one Ca2+, and one Co3+ atom. In the tenth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Co3+ atom. In the eleventh F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+, one Ca2+, and one Co3+ atom. In the twelfth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Co3+ atom. In the thirteenth F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+, one Ca2+, and one Co3+ atom. In the fourteenth F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+, one Ca2+, and one Co3+ atom. In the fifteenth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Ca2+, and one Cu2+ atom. In the sixteenth F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+, one Ca2+, and one Co3+ atom. In the seventeenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one Co3+, and one Cu2+ atom. In the eighteenth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Ca2+, and one Co3+ atom. In the nineteenth F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+, one Co3+, and one Cu2+ atom. In the twentieth F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+, one Co3+, and one Cu2+ atom. In the twenty-first F1- site, F1- is bonded in a 4-coordinate geometry to two Ba2+, one Co3+, and one Cu2+ atom. In the twenty-second F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+, one Ca2+, and one Co3+ atom. In the twenty-third F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+, one Ca2+, and one Co3+ atom. In the twenty-fourth F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+, one Co3+, and one Cu2+ atom. In the twenty-fifth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Ca2+, and one Cu2+ atom. In the twenty-sixth F1- site, F1- is bonded in a 1-coordinate geometry to one Ba2+, one Ca2+, and one Co3+ atom. In the twenty-seventh F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+, one Ca2+, and one Co3+ atom. In the twenty-eighth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Co3+ atom.

36 MATERIALS SCIENCE↗