cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1301477
title: Materials Data on Gd2P4O13 by Materials Project

description: Gd2P4O13 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. Gd3+ is bonded to seven O2- atoms to form GdO7 pentagonal bipyramids that share corners with five PO4 tetrahedra, edges with two equivalent GdO7 pentagonal bipyramids, and an edgeedge with one PO4 tetrahedra. There are a spread of Gd–O bond distances ranging from 2.27–2.56 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 corners with two equivalent GdO7 pentagonal bipyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent GdO7 pentagonal bipyramids, a cornercorner with one PO4 tetrahedra, and an edgeedge with one GdO7 pentagonal bipyramid. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Gd3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Gd3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Gd3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Gd3+ and one P5+ atom.
DOI: 10.17188/1301478
title: Materials Data on Ba2Cu2O5 by Materials Project

description: Ba2Cu2O5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six O2- atoms to form distorted edge-sharing BaO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.57–2.83 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.58–2.87 Å. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.84–1.89 Å. In the second Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.84–1.88 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+ and two Cu3+ atoms to form a mixture of distorted corner and edge-sharing OBa2Cu2 trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Cu3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Cu3+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Ba2+ and two Cu3+ atoms to form a mixture of distorted corner and edge-sharing OBa2Cu2 trigonal pyramids. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Cu3+ atom.
DOI: 10.17188/1301479
title: Materials Data on Er(Bi3O5)4 by Materials Project

description: Er(Bi3O5)4 crystallizes in the cubic I23 space group. The structure is three-dimensional. Er3+ is bonded to four equivalent O2- atoms to form ErO4 tetrahedra that share corners with twelve equivalent BiO5 square pyramids. All Er–O bond lengths are 2.15 Å. Bi+3.08+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with eight equivalent BiO5 square pyramids, a cornercorner with one ErO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.11–2.55 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Er3+ and three equivalent Bi+3.08+ atoms to form corner-sharing OErBi3 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Bi+3.08+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Bi+3.08+ atoms.
DOI: 10.17188/1301480
title: Materials Data on Dy2Ge2O7 by Materials Project

description: Dy2Ge2O7 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. Dy3+ is bonded to seven O2- atoms to form distorted DyO7 pentagonal bipyramids that share corners with five equivalent GeO4 tetrahedra, edges with five equivalent DyO7 pentagonal bipyramids, and an edgeedge with one GeO4 tetrahedra. There are a spread of Dy–O bond distances ranging from 2.24–2.57 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with five equivalent DyO7 pentagonal bipyramids, a cornercorner with one GeO4 tetrahedra, and an edgeedge with one DyO7 pentagonal bipyramid. There is two shorter (1.76 Å) and two longer (1.80 Å) Ge–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Dy3+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Dy3+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Dy3+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ge4+ atoms.
DOI: 10.17188/1301481
title: Materials Data on Ti2Cu(PO4)3 by Materials Project

description: CuTi2(PO4)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is three shorter (1.92 Å) and three longer (2.00 Å) Ti–O bond length. Cu1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Cu–O bond lengths are 2.32 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–40°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Cu1+, and one P5+ atom.
DOI: 10.17188/1301482
title: Materials Data on BaLa2O4 by Materials Project

description: BaLa2O4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.14 Å. In the second Ba2+ site, Ba2+ is bonded in a trigonal planar geometry to three O2- atoms. There are one shorter (2.61 Å) and two longer (2.62 Å) Ba–O bond lengths. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to six O2- atoms to form a mixture of corner and face-sharing LaO6 octahedra. The corner-sharing octahedra tilt angles range from 29–32°. There are a spread of La–O bond distances ranging from 2.36–2.53 Å. In the second La3+ site, La3+ is bonded to six O2- atoms to form a mixture of distorted edge, corner, and face-sharing LaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of La–O bond distances ranging from 2.29–2.62 Å. In the third La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.35–3.06 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four La3+ atoms to form a mixture of distorted edge and corner-sharing OLa4 tetrahedra. In the second O2- site, O2- is bonded to one Ba2+ and three La3+ atoms to form a mixture of distorted edge and corner-sharing OBaLa3 tetrahedra. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two equivalent La3+ atoms. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ba2+ and three La3+ atoms. In the fifth O2- site, O2- is bonded to one Ba2+ and three La3+ atoms to form distorted OBaLa3 tetrahedra that share corners with four OLa4 tetrahedra and edges with two OBaLa3 tetrahedra. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two equivalent La3+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four La3+ atoms.
DOI: 10.17188/1301483
title: Materials Data on K2SnPCO7 by Materials Project

description: K2SnCPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.60–3.00 Å. Sn3+ is bonded to six O2- atoms to form distorted SnO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.22–2.41 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.25–1.33 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 42–50°. There is three shorter (1.56 Å) and one longer (1.57 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent K1+, one Sn3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Sn3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Sn3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Sn3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Sn3+, and one P5+ atom.
DOI: 10.17188/1301484
title: Materials Data on LuBiO3 by Materials Project

description: LuBiO3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Lu3+ is bonded to six equivalent O2- atoms to form distorted LuO6 octahedra that share corners with nine equivalent BiO6 pentagonal pyramids, edges with three equivalent LuO6 octahedra, and a faceface with one BiO6 pentagonal pyramid. There are three shorter (2.20 Å) and three longer (2.29 Å) Lu–O bond lengths. Bi3+ is bonded to six equivalent O2- atoms to form distorted BiO6 pentagonal pyramids that share corners with nine equivalent LuO6 octahedra, edges with three equivalent BiO6 pentagonal pyramids, and a faceface with one LuO6 octahedra. The corner-sharing octahedra tilt angles range from 41–67°. There are three shorter (2.38 Å) and three longer (2.44 Å) Bi–O bond lengths. O2- is bonded in a distorted see-saw-like geometry to two equivalent Lu3+ and two equivalent Bi3+ atoms.
DOI: 10.17188/1301485
title: Materials Data on K2TmPCO7 by Materials Project

description: K2TmCPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.58–3.26 Å. Tm3+ is bonded to six O2- atoms to form TmO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Tm–O bond distances ranging from 2.18–2.31 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.33 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent TmO6 octahedra. The corner-sharing octahedra tilt angles range from 37–41°. There is two shorter (1.55 Å) and two longer (1.57 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent K1+, one Tm3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Tm3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Tm3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Tm3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Tm3+, and one P5+ atom.
DOI: 10.17188/1301486
title: Materials Data on K2BiPCO7 by Materials Project

description: K2CBiPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.61–3.01 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.25–1.34 Å. Bi3+ is bonded to six O2- atoms to form distorted BiO6 pentagonal pyramids that share corners with four equivalent PO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.28–2.54 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent BiO6 pentagonal pyramids. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one C4+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one C4+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Bi3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Bi3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Bi3+, and one P5+ atom.
DOI: 10.17188/1301487
title: Materials Data on KSnPCO7 by Materials Project

description: KSnCPO7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. K1+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.59–3.32 Å. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.06–2.10 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.24 Å) and two longer (1.35 Å) C–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 37–45°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Sn4+, and one C4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Sn4+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Sn4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Sn4+, and one P5+ atom.
DOI: 10.17188/1301488
title: Materials Data on Na2Ge2O5 by Materials Project

description: Na2Ge2O5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four GeO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, edges with two equivalent NaO6 octahedra, edges with two equivalent GeO4 tetrahedra, and edges with two equivalent NaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 18°. There are a spread of Na–O bond distances ranging from 2.37–2.73 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with two equivalent NaO6 octahedra, corners with four GeO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, edges with two equivalent NaO6 octahedra, an edgeedge with one GeO4 tetrahedra, and edges with two equivalent NaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 24–69°. There are a spread of Na–O bond distances ranging from 2.34–2.76 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent NaO6 octahedra, corners with three GeO4 tetrahedra, corners with three equivalent NaO5 trigonal bipyramids, and an edgeedge with one NaO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 39–55°. There are a spread of Ge–O bond distances ranging from 1.73–1.81 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent NaO6 octahedra, corners with three GeO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, and edges with two equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 57–68°. There are a spread of Ge–O bond distances ranging from 1.72–1.81 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two equivalent Ge4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two equivalent Ge4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Ge4+ atoms.
DOI: 10.17188/1301489
title: Materials Data on Lu2GeO5 by Materials Project

description: Lu2GeO5 is Baddeleyite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.18–2.53 Å. In the second Lu3+ site, Lu3+ is bonded to seven O2- atoms to form distorted LuO7 pentagonal bipyramids that share corners with four equivalent GeO4 tetrahedra, edges with three equivalent LuO7 pentagonal bipyramids, and an edgeedge with one GeO4 tetrahedra. There are a spread of Lu–O bond distances ranging from 2.21–2.40 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four equivalent LuO7 pentagonal bipyramids and an edgeedge with one LuO7 pentagonal bipyramid. There are a spread of Ge–O bond distances ranging from 1.74–1.82 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Lu3+ and one Ge4+ atom. In the second O2- site, O2- is bonded to four Lu3+ atoms to form a mixture of edge and corner-sharing OLu4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Lu3+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Lu3+ and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Lu3+ and one Ge4+ atom.
DOI: 10.17188/1301490
title: Materials Data on Ca2Cu2O5 by Materials Project

description: Ca2Cu2O5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing CaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 33–78°. There are a spread of Ca–O bond distances ranging from 2.30–2.55 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.28–2.48 Å. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.84–1.88 Å. In the second Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.84–1.88 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and two Cu3+ atoms to form distorted OCa2Cu2 trigonal pyramids that share corners with eight OCa3Cu tetrahedra, corners with two equivalent OCa2Cu2 trigonal pyramids, edges with two OCa2Cu2 tetrahedra, and an edgeedge with one OCa2Cu2 trigonal pyramid. In the second O2- site, O2- is bonded to three Ca2+ and one Cu3+ atom to form distorted OCa3Cu tetrahedra that share corners with eight OCa3Cu tetrahedra, corners with six OCa2Cu2 trigonal pyramids, an edgeedge with one OCa2Cu2 tetrahedra, and an edgeedge with one OCa2Cu2 trigonal pyramid. In the third O2- site, O2- is bonded to two Ca2+ and two Cu3+ atoms to form distorted OCa2Cu2 tetrahedra that share corners with four OCa3Cu tetrahedra, corners with four OCa2Cu2 trigonal pyramids, edges with two OCa3Cu tetrahedra, and edges with two OCa2Cu2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two equivalent Ca2+ and two Cu3+ atoms to form distorted OCa2Cu2 trigonal pyramids that share corners with eight OCa3Cu tetrahedra, corners with two equivalent OCa2Cu2 trigonal pyramids, edges with two OCa3Cu tetrahedra, and an edgeedge with one OCa2Cu2 trigonal pyramid. In the fifth O2- site, O2- is bonded to three Ca2+ and one Cu3+ atom to form distorted OCa3Cu tetrahedra that share corners with eight OCa3Cu tetrahedra, corners with six OCa2Cu2 trigonal pyramids, an edgeedge with one OCa2Cu2 tetrahedra, and an edgeedge with one OCa2Cu2 trigonal pyramid.