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DOE OSTI2020

Materials Data on Ba(Cu2P)4 by Materials Project

Ba(Cu2P)4 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight equivalent P3- atoms. All Ba–P bond lengths are 3.42 Å. There are two inequivalent Cu+1.25+ sites. In the first Cu+1.25+ site, Cu+1.25+ is bonded in a 4-coordinate geometry to four equivalent P3- atoms. There are a spread of Cu–P bond distances ranging from 2.27–2.60 Å. In the second Cu+1.25+ site, Cu+1.25+ is bonded in a distorted trigonal planar geometry to three equivalent P3- atoms. There are one shorter (2.32 Å) and two longer (2.36 Å) Cu–P bond lengths. P3- is bonded in a 9-coordinate geometry to two equivalent Ba2+ and seven Cu+1.25+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on BaCuP by Materials Project

BaCuP crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent P3- atoms to form a mixture of distorted corner, edge, and face-sharing BaP6 octahedra. The corner-sharing octahedral tilt angles are 43°. All Ba–P bond lengths are 3.36 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All Cu–P bond lengths are 2.44 Å. P3- is bonded in a 3-coordinate geometry to six equivalent Ba2+ and three equivalent Cu1+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ba2Cu3P4 by Materials Project

Ba2Cu3P4 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine P+2.50- atoms. There are a spread of Ba–P bond distances ranging from 3.21–3.47 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four equivalent P+2.50- atoms to form a mixture of edge and corner-sharing CuP4 tetrahedra. All Cu–P bond lengths are 2.50 Å. In the second Cu2+ site, Cu2+ is bonded to four P+2.50- atoms to form a mixture of edge and corner-sharing CuP4 tetrahedra. There are two shorter (2.34 Å) and two longer (2.48 Å) Cu–P bond lengths. There are two inequivalent P+2.50- sites. In the first P+2.50- site, P+2.50- is bonded in a 9-coordinate geometry to four equivalent Ba2+, four Cu2+, and one P+2.50- atom. The P–P bond length is 2.26 Å. In the second P+2.50- site, P+2.50- is bonded in a 8-coordinate geometry to five equivalent Ba2+, two equivalent Cu2+, and one P+2.50- atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ba(CuP2)2 by Materials Project

Ba(CuP2)2 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight equivalent P1- atoms. There are four shorter (3.24 Å) and four longer (3.36 Å) Ba–P bond lengths. Cu1+ is bonded to four equivalent P1- atoms to form edge-sharing CuP4 tetrahedra. There are two shorter (2.32 Å) and two longer (2.37 Å) Cu–P bond lengths. P1- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Cu1+, and two equivalent P1- atoms. There are one shorter (2.19 Å) and one longer (2.34 Å) P–P bond lengths.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ba(Cu5P2)2 by Materials Project

Ba(Cu5P2)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a 7-coordinate geometry to seven P3- atoms. There are a spread of Ba–P bond distances ranging from 3.18–3.33 Å. There are ten inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to three P3- atoms. There are one shorter (2.26 Å) and two longer (2.41 Å) Cu–P bond lengths. In the second Cu1+ site, Cu1+ is bonded in a distorted trigonal non-coplanar geometry to three P3- atoms. There are one shorter (2.32 Å) and two longer (2.41 Å) Cu–P bond lengths. In the third Cu1+ site, Cu1+ is bonded in a bent 120 degrees geometry to two P3- atoms. There are one shorter (2.38 Å) and one longer (2.42 Å) Cu–P bond lengths. In the fourth Cu1+ site, Cu1+ is bonded in a distorted water-like geometry to three P3- atoms. There are two shorter (2.37 Å) and one longer (2.91 Å) Cu–P bond lengths. In the fifth Cu1+ site, Cu1+ is bonded in a bent 120 degrees geometry to two equivalent P3- atoms. Both Cu–P bond lengths are 2.33 Å. In the sixth Cu1+ site, Cu1+ is bonded in a distorted bent 150 degrees geometry to two P3- atoms. There are one shorter (2.31 Å) and one longer (2.33 Å) Cu–P bond lengths. In the seventh Cu1+ site, Cu1+ is bonded in a distorted trigonal non-coplanar geometry to three P3- atoms. There are one shorter (2.36 Å) and two longer (2.43 Å) Cu–P bond lengths. In the eighth Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to three P3- atoms. There are one shorter (2.28 Å) and two longer (2.50 Å) Cu–P bond lengths. In the ninth Cu1+ site, Cu1+ is bonded to four P3- atoms to form a mixture of distorted corner and edge-sharing CuP4 tetrahedra. There are a spread of Cu–P bond distances ranging from 2.38–2.54 Å. In the tenth Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three P3- atoms. There are two shorter (2.33 Å) and one longer (2.40 Å) Cu–P bond lengths. There are four inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Ba2+ and seven Cu1+ atoms. In the second P3- site, P3- is bonded in a 7-coordinate geometry to two equivalent Ba2+ and eight Cu1+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Ba2+ and seven Cu1+ atoms. In the fourth P3- site, P3- is bonded in a 7-coordinate geometry to one Ba2+ and six Cu1+ atoms.

36 MATERIALS SCIENCE↗