cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1290150
title: Materials Data on Ta2Pb2O7 by Materials Project

description: Pb2Ta2O7 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 2–19°. There are a spread of Ta–O bond distances ranging from 1.88–2.23 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form distorted corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 2–19°. There are a spread of Ta–O bond distances ranging from 1.85–2.35 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.49–2.59 Å. In the second Pb2+ site, Pb2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.55–3.09 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Ta5+ and two equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ta5+ and four equivalent Pb2+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ta5+ and three equivalent Pb2+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two Ta5+ and two equivalent Pb2+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ta5+ and three equivalent Pb2+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ta5+ and one Pb2+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ta5+ and two equivalent Pb2+ atoms.
DOI: 10.17188/1290151
title: Materials Data on Li2(TaS2)3 by Materials Project

description: Li2(TaS2)3 crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six equivalent S2- atoms to form LiS6 octahedra that share corners with twelve equivalent TaS6 pentagonal pyramids, edges with three equivalent LiS6 octahedra, and faces with two equivalent TaS6 pentagonal pyramids. All Li–S bond lengths are 2.57 Å. In the second Li1+ site, Li1+ is bonded to six equivalent S2- atoms to form LiS6 octahedra that share corners with twelve TaS6 pentagonal pyramids, edges with three equivalent LiS6 octahedra, and faces with two equivalent TaS6 pentagonal pyramids. All Li–S bond lengths are 2.57 Å. There are two inequivalent Ta+3.33+ sites. In the first Ta+3.33+ site, Ta+3.33+ is bonded to six equivalent S2- atoms to form distorted TaS6 pentagonal pyramids that share corners with six equivalent LiS6 octahedra, edges with six equivalent TaS6 pentagonal pyramids, and faces with two equivalent LiS6 octahedra. The corner-sharing octahedral tilt angles are 45°. All Ta–S bond lengths are 2.49 Å. In the second Ta+3.33+ site, Ta+3.33+ is bonded to six equivalent S2- atoms to form distorted TaS6 pentagonal pyramids that share corners with nine LiS6 octahedra, edges with six TaS6 pentagonal pyramids, and a faceface with one LiS6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are three shorter (2.48 Å) and three longer (2.50 Å) Ta–S bond lengths. S2- is bonded to two Li1+ and three Ta+3.33+ atoms to form a mixture of distorted face, edge, and corner-sharing SLi2Ta3 trigonal bipyramids.
DOI: 10.17188/1290152
title: Materials Data on Yb2TeO2 by Materials Project

description: Yb2TeO2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Yb3+ is bonded to three equivalent Te2- and four equivalent O2- atoms to form distorted YbTe3O4 trigonal pyramids that share corners with three equivalent YbTe3O4 trigonal pyramids, corners with nine equivalent OYb4Te3 trigonal pyramids, edges with three equivalent OYb4Te3 trigonal pyramids, edges with twelve equivalent YbTe3O4 trigonal pyramids, and a faceface with one OYb4Te3 trigonal pyramid. All Yb–Te bond lengths are 3.67 Å. There are three shorter (2.18 Å) and one longer (2.27 Å) Yb–O bond lengths. Te2- is bonded in a 6-coordinate geometry to six equivalent Yb3+, six equivalent Te2-, and six equivalent O2- atoms. All Te–Te bond lengths are 3.73 Å. All Te–O bond lengths are 3.94 Å. O2- is bonded to four equivalent Yb3+ and three equivalent Te2- atoms to form OYb4Te3 trigonal pyramids that share corners with three equivalent OYb4Te3 trigonal pyramids, corners with nine equivalent YbTe3O4 trigonal pyramids, edges with three equivalent YbTe3O4 trigonal pyramids, edges with twelve equivalent OYb4Te3 trigonal pyramids, and a faceface with one YbTe3O4 trigonal pyramid.
DOI: 10.17188/1290153
title: Materials Data on Ba4Bi3O11 by Materials Project

description: Ba4Bi3O11 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.59–3.35 Å. There are three inequivalent Bi sites. In the first Bi site, Bi is bonded to five O atoms to form corner-sharing BiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Bi–O bond distances ranging from 2.03–2.23 Å. In the second Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with four equivalent BiO6 octahedra and corners with two equivalent BiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Bi–O bond distances ranging from 2.17–2.24 Å. In the third Bi site, Bi is bonded to six O atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Bi–O bond distances ranging from 2.07–2.27 Å. There are seven inequivalent O sites. In the first O site, O is bonded to four equivalent Ba and two Bi atoms to form distorted OBa4Bi2 octahedra that share corners with twelve OBa4Bi2 octahedra, edges with four equivalent OBa4Bi square pyramids, and faces with three OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–63°. In the second O site, O is bonded to four equivalent Ba and two Bi atoms to form distorted OBa4Bi2 octahedra that share corners with six OBa4Bi2 octahedra, corners with four equivalent OBa4Bi square pyramids, edges with two equivalent OBa4Bi2 octahedra, faces with four OBa4Bi2 octahedra, and faces with two equivalent OBa4Bi square pyramids. The corner-sharing octahedra tilt angles range from 3–63°. In the third O site, O is bonded in a distorted linear geometry to four equivalent Ba and two Bi atoms. In the fourth O site, O is bonded in a trigonal planar geometry to two equivalent Ba and one Bi atom. In the fifth O site, O is bonded to four equivalent Ba and one Bi atom to form distorted OBa4Bi square pyramids that share corners with six OBa4Bi2 octahedra, corners with five equivalent OBa4Bi square pyramids, edges with four equivalent OBa4Bi2 octahedra, and faces with three OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 58–66°. In the sixth O site, O is bonded in a distorted single-bond geometry to four equivalent Ba and one Bi atom. In the seventh O site, O is bonded to four equivalent Ba and two Bi atoms to form distorted OBa4Bi2 octahedra that share corners with four equivalent OBa4Bi2 octahedra, corners with four equivalent OBa4Bi square pyramids, faces with six OBa4Bi2 octahedra, and faces with two equivalent OBa4Bi square pyramids. The corner-sharing octahedral tilt angles are 56°.
DOI: 10.17188/1290154
title: Materials Data on Ca(LaI4)2 by Materials Project

description: Ca(LaI4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca2+ is bonded to six I1- atoms to form distorted CaI6 pentagonal pyramids that share corners with four equivalent LaI6 octahedra and edges with two equivalent LaI6 octahedra. The corner-sharing octahedra tilt angles range from 32–47°. There are a spread of Ca–I bond distances ranging from 3.14–3.28 Å. La3+ is bonded to six I1- atoms to form distorted LaI6 octahedra that share corners with two equivalent LaI6 octahedra, corners with two equivalent CaI6 pentagonal pyramids, an edgeedge with one LaI6 octahedra, and an edgeedge with one CaI6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 54°. There are a spread of La–I bond distances ranging from 3.12–3.32 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a bent 120 degrees geometry to two equivalent La3+ atoms. In the second I1- site, I1- is bonded in a water-like geometry to one Ca2+ and one La3+ atom. In the third I1- site, I1- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one La3+ atom. In the fourth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two equivalent La3+ atoms.
DOI: 10.17188/1290156
title: Materials Data on SrCa2I6 by Materials Project

description: SrCa2I6 is beta Vanadium nitride-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Sr2+ is bonded to six I1- atoms to form SrI6 octahedra that share corners with eight equivalent CaI6 octahedra and edges with two equivalent CaI6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are four shorter (3.28 Å) and two longer (3.31 Å) Sr–I bond lengths. Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share corners with four equivalent SrI6 octahedra, corners with four equivalent CaI6 octahedra, an edgeedge with one SrI6 octahedra, and an edgeedge with one CaI6 octahedra. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of Ca–I bond distances ranging from 3.15–3.19 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal planar geometry to one Sr2+ and two equivalent Ca2+ atoms. In the second I1- site, I1- is bonded in a distorted trigonal planar geometry to one Sr2+ and two equivalent Ca2+ atoms.
DOI: 10.17188/1290157
title: Materials Data on SmYO3 by Materials Project

description: SmYO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Sm3+ is bonded to six O2- atoms to form distorted SmO6 octahedra that share corners with five equivalent YO6 octahedra, corners with six equivalent SmO6 octahedra, edges with two equivalent YO6 octahedra, and a faceface with one YO6 octahedra. The corner-sharing octahedra tilt angles range from 53–76°. There are a spread of Sm–O bond distances ranging from 2.31–2.54 Å. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with five equivalent SmO6 octahedra, corners with six equivalent YO6 octahedra, edges with two equivalent SmO6 octahedra, and a faceface with one SmO6 octahedra. The corner-sharing octahedra tilt angles range from 47–76°. There are a spread of Y–O bond distances ranging from 2.26–2.38 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sm3+ and two equivalent Y3+ atoms to form a mixture of distorted corner and edge-sharing OSm2Y2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Sm3+ and two equivalent Y3+ atoms to form a mixture of distorted corner and edge-sharing OSm2Y2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Sm3+ and two equivalent Y3+ atoms to form a mixture of distorted corner and edge-sharing OSm2Y2 trigonal pyramids.
DOI: 10.17188/1290158
title: Materials Data on ErClO by Materials Project

description: ErOCl crystallizes in the orthorhombic Pmmn space group. The structure is two-dimensional and consists of one ErOCl sheet oriented in the (0, 0, 1) direction. Er3+ is bonded to four equivalent O2- and two equivalent Cl1- atoms to form a mixture of distorted edge and corner-sharing ErCl2O4 octahedra. The corner-sharing octahedral tilt angles are 41°. There are two shorter (2.22 Å) and two longer (2.28 Å) Er–O bond lengths. Both Er–Cl bond lengths are 2.66 Å. O2- is bonded to four equivalent Er3+ atoms to form a mixture of edge and corner-sharing OEr4 tetrahedra. Cl1- is bonded in an L-shaped geometry to two equivalent Er3+ atoms.
DOI: 10.17188/1290159
title: Materials Data on NbO2 by Materials Project

description: NbO2 is trigonal omega-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Nb4+ is bonded to six equivalent O2- atoms to form a mixture of corner and edge-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are four shorter (2.04 Å) and two longer (2.18 Å) Nb–O bond lengths. O2- is bonded in a T-shaped geometry to three equivalent Nb4+ atoms.
DOI: 10.17188/1290160
title: Materials Data on Li2BiO2 by Materials Project

description: Li2BiO2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Li1+ is bonded to four equivalent O2- atoms to form a mixture of edge and corner-sharing LiO4 tetrahedra. There are two shorter (1.93 Å) and two longer (2.13 Å) Li–O bond lengths. Bi2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Bi–O bond lengths are 2.43 Å. O2- is bonded in a 6-coordinate geometry to four equivalent Li1+ and two equivalent Bi2+ atoms.
DOI: 10.17188/1290161
title: Materials Data on HfP2O7 by Materials Project

description: HfP2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with six PO4 tetrahedra. There are four shorter (2.07 Å) and two longer (2.08 Å) Hf–O bond lengths. In the second Hf4+ site, Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Hf–O bond distances ranging from 2.06–2.08 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 three HfO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–46°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three HfO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–48°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Hf4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Hf4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one P5+ atom.
DOI: 10.17188/1290162
title: Materials Data on Nb5SiSn2 by Materials Project

description: Nb5Sn2Si crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a 6-coordinate geometry to four equivalent Sn and two equivalent Si atoms. There are a spread of Nb–Sn bond distances ranging from 2.83–3.07 Å. Both Nb–Si bond lengths are 2.70 Å. In the second Nb site, Nb is bonded in a 6-coordinate geometry to two equivalent Nb and four equivalent Sn atoms. Both Nb–Nb bond lengths are 2.58 Å. All Nb–Sn bond lengths are 2.86 Å. Sn is bonded in a 10-coordinate geometry to ten Nb atoms. Si is bonded in a 10-coordinate geometry to eight equivalent Nb and two equivalent Si atoms. Both Si–Si bond lengths are 2.58 Å.
DOI: 10.17188/1290163
title: Materials Data on LiSbO2 by Materials Project

description: LiSbO2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two LiSbO2 sheets oriented in the (0, 1, 0) direction. Li1+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. There are two shorter (2.01 Å) and two longer (2.08 Å) Li–O bond lengths. Sb3+ is bonded in a distorted see-saw-like geometry to four equivalent O2- atoms. There are two shorter (2.02 Å) and two longer (2.18 Å) Sb–O bond lengths. O2- is bonded in a distorted see-saw-like geometry to two equivalent Li1+ and two equivalent Sb3+ atoms.
DOI: 10.17188/1290164
title: Materials Data on SrLaI5 by Materials Project

description: SrLaI5 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one SrLaI5 sheet oriented in the (-1, 0, 1) direction. Sr2+ is bonded to seven I1- atoms to form distorted SrI7 pentagonal bipyramids that share edges with two equivalent SrI7 pentagonal bipyramids, edges with two equivalent LaI7 pentagonal bipyramids, and faces with two equivalent SrI7 pentagonal bipyramids. There are a spread of Sr–I bond distances ranging from 3.31–3.57 Å. La3+ is bonded to seven I1- atoms to form distorted LaI7 pentagonal bipyramids that share edges with two equivalent SrI7 pentagonal bipyramids and edges with four equivalent LaI7 pentagonal bipyramids. There are a spread of La–I bond distances ranging from 3.19–3.44 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and one La3+ atom. In the second I1- site, I1- is bonded in a distorted T-shaped geometry to three equivalent Sr2+ atoms. In the third I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent La3+ atoms. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and one La3+ atom. In the fifth I1- site, I1- is bonded in an L-shaped geometry to two equivalent La3+ atoms.
DOI: 10.17188/1290166
title: Materials Data on Tb2SbO2 by Materials Project

description: Tb2SbO2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tb3+ is bonded in a 4-coordinate geometry to four equivalent Sb2- and four equivalent O2- atoms. All Tb–Sb bond lengths are 3.53 Å. All Tb–O bond lengths are 2.24 Å. Sb2- is bonded in a body-centered cubic geometry to eight equivalent Tb3+ atoms. O2- is bonded to four equivalent Tb3+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra.
DOI: 10.17188/1290167
title: Materials Data on SrEuO2 by Materials Project

description: SrEuO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sr2+ is bonded to six equivalent O2- atoms to form SrO6 octahedra that share corners with six equivalent EuO6 octahedra, edges with six equivalent SrO6 octahedra, and edges with six equivalent EuO6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Sr–O bond lengths are 2.60 Å. Eu2+ is bonded to six equivalent O2- atoms to form EuO6 octahedra that share corners with six equivalent SrO6 octahedra, edges with six equivalent SrO6 octahedra, and edges with six equivalent EuO6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Eu–O bond lengths are 2.55 Å. O2- is bonded to three equivalent Sr2+ and three equivalent Eu2+ atoms to form a mixture of edge and corner-sharing OSr3Eu3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1290168
title: Materials Data on HoHO2 by Materials Project

description: HoOOH crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ho3+ is bonded to six equivalent O2- atoms to form edge-sharing HoO6 octahedra. All Ho–O bond lengths are 2.29 Å. H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.23 Å. O2- is bonded to three equivalent Ho3+ and one H1+ atom to form a mixture of distorted edge and corner-sharing OHo3H tetrahedra.
DOI: 10.17188/1290169
title: Materials Data on SmHoO3 by Materials Project

description: HoSmO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ho3+ is bonded to six O2- atoms to form corner-sharing HoO6 octahedra. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of Ho–O bond distances ranging from 2.23–2.30 Å. Sm3+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Sm–O bond distances ranging from 2.29–2.78 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ho3+ and two equivalent Sm3+ atoms to form distorted corner-sharing OSm2Ho2 trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ho3+ and two equivalent Sm3+ atoms.
DOI: 10.17188/1290170
title: Materials Data on Er2Pb2O7 by Materials Project

description: Er2Pb2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Er3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.32 Å) and six longer (2.48 Å) Er–O bond lengths. Pb4+ is bonded to six equivalent O2- atoms to form distorted corner-sharing PbO6 octahedra. The corner-sharing octahedral tilt angles are 60°. All Pb–O bond lengths are 2.19 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Er3+ and two equivalent Pb4+ atoms to form a mixture of corner and edge-sharing OEr2Pb2 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Er3+ atoms to form a mixture of corner and edge-sharing OEr4 tetrahedra.
DOI: 10.17188/1290171
title: Materials Data on Ta2Pb2O7 by Materials Project

description: Pb2Ta2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ta5+ is bonded to six equivalent O2- atoms to form TaO6 octahedra that share corners with six equivalent TaO6 octahedra and edges with six equivalent PbO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 37°. All Ta–O bond lengths are 2.02 Å. Pb2+ is bonded to eight O2- atoms to form distorted PbO8 hexagonal bipyramids that share edges with six equivalent PbO8 hexagonal bipyramids and edges with six equivalent TaO6 octahedra. There are two shorter (2.34 Å) and six longer (2.82 Å) Pb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Pb2+ atoms to form corner-sharing OPb4 tetrahedra. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ta5+ and two equivalent Pb2+ atoms.
DOI: 10.17188/1290172
title: Materials Data on Rb2O by Materials Project

description: Rb2O is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent O2- atoms. There are one shorter (2.75 Å) and two longer (3.05 Å) Rb–O bond lengths. In the second Rb1+ site, Rb1+ is bonded to four equivalent O2- atoms to form a mixture of edge and corner-sharing RbO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 2.87–2.99 Å. O2- is bonded in a 7-coordinate geometry to seven Rb1+ atoms.