cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1288548
title: Materials Data on Na2TiO3 by Materials Project

description: Na2TiO3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three 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 TiO6 octahedra, edges with four TiO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 13–17°. There are a spread of Na–O bond distances ranging from 2.28–2.54 Å. In the second 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 TiO6 octahedra, edges with four TiO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 13–17°. There are a spread of Na–O bond distances ranging from 2.24–2.53 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six NaO6 octahedra, edges with six NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are four shorter (2.31 Å) and two longer (2.32 Å) Na–O bond lengths. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NaO6 octahedra, edges with three equivalent TiO6 octahedra, and edges with nine NaO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Ti–O bond distances ranging from 1.99–2.04 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NaO6 octahedra, edges with three equivalent TiO6 octahedra, and edges with nine NaO6 octahedra. The corner-sharing octahedra tilt angles range from 13–14°. There are a spread of Ti–O bond distances ranging from 2.00–2.02 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Na1+ and two Ti4+ atoms to form a mixture of distorted edge and corner-sharing ONa4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the second O2- site, O2- is bonded to four Na1+ and two Ti4+ atoms to form a mixture of distorted edge and corner-sharing ONa4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. In the third O2- site, O2- is bonded to four Na1+ and two Ti4+ atoms to form a mixture of distorted edge and corner-sharing ONa4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 0–14°.
DOI: 10.17188/1288549
title: Materials Data on Ba4Br6O by Materials Project

description: Ba4OBr6 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. Ba2+ is bonded in a 7-coordinate geometry to one O2- and six Br1- atoms. The Ba–O bond length is 2.69 Å. There are a spread of Ba–Br bond distances ranging from 3.33–3.36 Å. O2- is bonded to four equivalent Ba2+ atoms to form OBa4 tetrahedra that share corners with sixteen BrBa4 tetrahedra and edges with four equivalent BrBa4 tetrahedra. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four equivalent Ba2+ atoms to form distorted BrBa4 tetrahedra that share corners with two equivalent OBa4 tetrahedra, corners with twelve BrBa4 tetrahedra, an edgeedge with one OBa4 tetrahedra, and edges with four BrBa4 tetrahedra. In the second Br1- site, Br1- is bonded to four equivalent Ba2+ atoms to form BrBa4 tetrahedra that share corners with four equivalent OBa4 tetrahedra, corners with eight equivalent BrBa4 tetrahedra, and edges with six BrBa4 tetrahedra.
DOI: 10.17188/1288551
title: Materials Data on Li3SbS4 by Materials Project

description: Li3SbS4 is Caswellsilverite-like structured and crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with six LiS6 octahedra, edges with four equivalent SbS6 octahedra, and edges with eight LiS6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Li–S bond distances ranging from 2.59–2.76 Å. In the second Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two equivalent LiS6 octahedra, corners with four equivalent SbS6 octahedra, edges with two equivalent SbS6 octahedra, and edges with ten LiS6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Li–S bond distances ranging from 2.52–2.91 Å. In the third Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two equivalent SbS6 octahedra, corners with four equivalent LiS6 octahedra, edges with four equivalent SbS6 octahedra, and edges with eight LiS6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Li–S bond distances ranging from 2.55–2.71 Å. Sb5+ is bonded to six S2- atoms to form SbS6 octahedra that share corners with six LiS6 octahedra, edges with two equivalent SbS6 octahedra, and edges with ten LiS6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Sb–S bond distances ranging from 2.47–2.59 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to five Li1+ and one Sb5+ atom to form a mixture of edge and corner-sharing SLi5Sb octahedra. The corner-sharing octahedra tilt angles range from 5–13°. In the second S2- site, S2- is bonded to four Li1+ and two equivalent Sb5+ atoms to form a mixture of edge and corner-sharing SLi4Sb2 octahedra. The corner-sharing octahedra tilt angles range from 5–10°.
DOI: 10.17188/1288552
title: Materials Data on Rb2PrO3 by Materials Project

description: Rb2PrO3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.81–3.31 Å. Pr4+ is bonded to five O2- atoms to form distorted edge-sharing PrO5 trigonal bipyramids. There are a spread of Pr–O bond distances ranging from 2.21–2.37 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Rb1+ and two equivalent Pr4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Rb1+ and one Pr4+ atom.
DOI: 10.17188/1288553
title: Materials Data on ScTlO3 by Materials Project

description: ScTlO3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedra tilt angles range from 40–41°. There are four shorter (2.11 Å) and two longer (2.19 Å) Sc–O bond lengths. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of Sc–O bond distances ranging from 2.10–2.18 Å. Tl3+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.24–2.64 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two Sc3+ and two equivalent Tl3+ atoms to form distorted corner-sharing OSc2Tl2 trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Sc3+ and two equivalent Tl3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Sc3+ and two equivalent Tl3+ atoms.
DOI: 10.17188/1288554
title: Materials Data on Gd3NbO7 by Materials Project

description: Gd3NbO7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share corners with two NbO6 octahedra, a cornercorner with one GdO7 pentagonal bipyramid, an edgeedge with one NbO6 octahedra, and edges with four GdO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of Gd–O bond distances ranging from 2.34–2.48 Å. In the second Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Gd–O bond distances ranging from 2.26–2.83 Å. In the third Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share corners with two NbO6 octahedra, a cornercorner with one GdO7 pentagonal bipyramid, edges with two NbO6 octahedra, and edges with four GdO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of Gd–O bond distances ranging from 2.24–2.45 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four GdO7 pentagonal bipyramids, and edges with four GdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 37°. There are four shorter (2.01 Å) and two longer (2.04 Å) Nb–O bond lengths. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four GdO7 pentagonal bipyramids, and edges with two equivalent GdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 37°. There are a spread of Nb–O bond distances ranging from 1.99–2.07 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+ and one Nb5+ atom. In the third O2- site, O2- is bonded to three Gd3+ and one Nb5+ atom to form a mixture of distorted edge and corner-sharing OGd3Nb tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+ and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+ and two Nb5+ atoms. In the sixth O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of edge and corner-sharing OGd4 tetrahedra. In the seventh O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of edge and corner-sharing OGd4 tetrahedra.
DOI: 10.17188/1288587
title: Materials Data on LiLa3Ti4O12 by Materials Project

description: La3LiTi4O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.08–2.49 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.51–2.74 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.48–2.79 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.80 Å. There are two inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–27°. There are a spread of Ti–O bond distances ranging from 1.95–2.03 Å. In the second Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–30°. There are a spread of Ti–O bond distances ranging from 1.96–2.06 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, two La3+, and two equivalent Ti+3.50+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Ti+3.50+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to one Li1+, three La3+, and two equivalent Ti+3.50+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two equivalent Ti+3.50+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one La3+, and two Ti+3.50+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ti+3.50+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two equivalent Ti+3.50+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two equivalent Ti+3.50+ atoms.
DOI: 10.17188/1288588
title: Materials Data on Gd3YO6 by Materials Project

description: Gd3YO6 is Ilmenite-like structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Gd3+ is bonded to six O2- atoms to form distorted GdO6 pentagonal pyramids that share corners with two YO6 octahedra, corners with four equivalent GdO6 pentagonal pyramids, edges with two YO6 octahedra, and edges with four equivalent GdO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 42–50°. There are a spread of Gd–O bond distances ranging from 2.26–2.42 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six equivalent O2- atoms to form YO6 octahedra that share corners with six equivalent GdO6 pentagonal pyramids and edges with six equivalent GdO6 pentagonal pyramids. All Y–O bond lengths are 2.29 Å. In the second Y3+ site, Y3+ is bonded to six equivalent O2- atoms to form YO6 octahedra that share corners with six equivalent GdO6 pentagonal pyramids and edges with six equivalent GdO6 pentagonal pyramids. All Y–O bond lengths are 2.26 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Gd3+ and one Y3+ atom to form a mixture of distorted edge and corner-sharing OGd3Y trigonal pyramids. In the second O2- site, O2- is bonded to three equivalent Gd3+ and one Y3+ atom to form a mixture of distorted edge and corner-sharing OGd3Y trigonal pyramids.
DOI: 10.17188/1288589
title: Materials Data on DyTmO3 by Materials Project

description: TmDyO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tm3+ is bonded to six O2- atoms to form corner-sharing TmO6 octahedra. The corner-sharing octahedra tilt angles range from 45–48°. There are a spread of Tm–O bond distances ranging from 2.20–2.28 Å. Dy3+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Dy–O bond distances ranging from 2.22–2.72 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Tm3+ and two equivalent Dy3+ atoms to form distorted corner-sharing ODy2Tm2 trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tm3+ and two equivalent Dy3+ atoms.
DOI: 10.17188/1288590
title: Materials Data on SmInO3 by Materials Project

description: SmInO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sm3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.30–2.97 Å. In3+ is bonded to six O2- atoms to form corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 40–45°. There are a spread of In–O bond distances ranging from 2.17–2.23 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sm3+ and two equivalent In3+ atoms to form distorted corner-sharing OSm2In2 trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Sm3+ and two equivalent In3+ atoms.
DOI: 10.17188/1288592
title: Materials Data on BaSr2I6 by Materials Project

description: BaSr2I6 is zeta iron carbide-derived structured and crystallizes in the trigonal P321 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six I1- atoms to form BaI6 octahedra that share corners with six equivalent SrI6 octahedra and edges with three equivalent SrI6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are three shorter (3.46 Å) and three longer (3.47 Å) Ba–I bond lengths. In the second Ba2+ site, Ba2+ is bonded to six equivalent I1- atoms to form BaI6 octahedra that share corners with six equivalent SrI6 octahedra and edges with three equivalent SrI6 octahedra. The corner-sharing octahedral tilt angles are 60°. All Ba–I bond lengths are 3.47 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six I1- atoms to form SrI6 octahedra that share corners with four equivalent BaI6 octahedra, corners with six equivalent SrI6 octahedra, and an edgeedge with one BaI6 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. There are two shorter (3.33 Å) and four longer (3.35 Å) Sr–I bond lengths. In the second Sr2+ site, Sr2+ is bonded to six I1- atoms to form SrI6 octahedra that share corners with two equivalent BaI6 octahedra, corners with six equivalent SrI6 octahedra, and edges with two equivalent BaI6 octahedra. The corner-sharing octahedra tilt angles range from 46–60°. There are a spread of Sr–I bond distances ranging from 3.32–3.34 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two Sr2+ atoms. In the second I1- site, I1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two Sr2+ atoms. In the third I1- site, I1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two Sr2+ atoms.
DOI: 10.17188/1288593
title: Materials Data on BaLu2O4 by Materials Project

description: BaLu2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–2.92 Å. There are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Lu–O bond distances ranging from 2.23–2.29 Å. In the second Lu3+ site, Lu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Lu–O bond distances ranging from 2.20–2.28 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Lu3+ atoms. In the second O2- site, O2- is bonded to two equivalent Ba2+ and three equivalent Lu3+ atoms to form distorted edge-sharing OBa2Lu3 square pyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Lu3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three equivalent Lu3+ atoms.
DOI: 10.17188/1288595
title: Materials Data on RbNO3 by Materials Project

description: RbNO3 is Calcite-like structured and crystallizes in the trigonal R32 space group. The structure is three-dimensional. Rb1+ is bonded to six equivalent O2- atoms to form distorted corner-sharing RbO6 octahedra. The corner-sharing octahedral tilt angles are 75°. All Rb–O bond lengths are 2.97 Å. N5+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All N–O bond lengths are 1.27 Å. O2- is bonded in a distorted trigonal planar geometry to two equivalent Rb1+ and one N5+ atom.
DOI: 10.17188/1288596
title: Materials Data on La2B4O9 by Materials Project

description: La2B4O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.85 Å. In the second La3+ site, La3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.75 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.41 Å) B–O bond length. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.53 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.57 Å. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.50 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three La3+ and one B3+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two La3+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La3+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three La3+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two La3+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La3+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three La3+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent La3+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two La3+ and two B3+ atoms.
DOI: 10.17188/1288597
title: Materials Data on Ba2SrI6 by Materials Project

description: Ba2SrI6 is beta Vanadium nitride-derived structured and crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent I1- atoms to form distorted BaI6 octahedra that share corners with three equivalent SrI6 octahedra, edges with three equivalent BaI6 octahedra, and a faceface with one SrI6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are three shorter (3.50 Å) and three longer (3.56 Å) Ba–I bond lengths. Sr2+ is bonded to six equivalent I1- atoms to form SrI6 octahedra that share corners with six equivalent BaI6 octahedra and faces with two equivalent BaI6 octahedra. The corner-sharing octahedral tilt angles are 45°. All Sr–I bond lengths are 3.30 Å. I1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Sr2+ atom.
DOI: 10.17188/1288598
title: Materials Data on Zn(CuO2)2 by Materials Project

description: Zn(CuO2)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded in a square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.86 Å. In the second Cu3+ site, Cu3+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.85 Å) and two longer (1.87 Å) Cu–O bond length. Zn2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Zn–O bond distances ranging from 2.16–2.44 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two Cu3+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OZn2Cu2 tetrahedra. In the second O2- site, O2- is bonded to two Cu3+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OZn2Cu2 tetrahedra.