cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1289480
title: Materials Data on Li8BiO6 by Materials Project

description: Li8BiO6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to four equivalent O atoms to form LiO4 tetrahedra that share corners with two equivalent BiO6 octahedra, corners with four equivalent LiO6 octahedra, corners with six equivalent LiO4 tetrahedra, an edgeedge with one BiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with three equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–58°. There are a spread of Li–O bond distances ranging from 1.92–2.04 Å. In the second Li site, Li is bonded to six equivalent O atoms to form distorted LiO6 octahedra that share corners with twelve equivalent LiO4 tetrahedra, edges with three equivalent LiO6 octahedra, edges with three equivalent BiO6 octahedra, and edges with six equivalent LiO4 tetrahedra. There are three shorter (2.18 Å) and three longer (2.56 Å) Li–O bond lengths. Bi is bonded to six equivalent O atoms to form BiO6 octahedra that share corners with twelve equivalent LiO4 tetrahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent LiO4 tetrahedra. All Bi–O bond lengths are 2.28 Å. O is bonded in a 7-coordinate geometry to six Li and one Bi atom.
DOI: 10.17188/1289481
title: Materials Data on K2Be2O3 by Materials Project

description: K2Be2O3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 1-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.68–3.27 Å. Be2+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.49 Å) and two longer (1.58 Å) Be–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Be2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent K1+ and two equivalent Be2+ atoms.
DOI: 10.17188/1289482
title: Materials Data on ZrBiO4 by Materials Project

description: ZrBiO4 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. there are two inequivalent Zr3+ sites. In the first Zr3+ site, Zr3+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.10 Å) and four longer (2.48 Å) Zr–O bond lengths. In the second Zr3+ site, Zr3+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.10 Å) and four longer (2.48 Å) Zr–O bond lengths. There are two inequivalent Bi5+ sites. In the first Bi5+ site, Bi5+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.29 Å) and four longer (2.44 Å) Bi–O bond lengths. In the second Bi5+ site, Bi5+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.29 Å) and four longer (2.44 Å) Bi–O bond lengths. O2- is bonded to two Zr3+ and two equivalent Bi5+ atoms to form a mixture of distorted corner and edge-sharing OZr2Bi2 tetrahedra.
DOI: 10.17188/1289483
title: Materials Data on RbGaO2 by Materials Project

description: RbGaO2 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Rb1+ is bonded in a 12-coordinate geometry to twelve equivalent O2- atoms. All Rb–O bond lengths are 3.50 Å. Ga3+ is bonded to four equivalent O2- atoms to form corner-sharing GaO4 tetrahedra. All Ga–O bond lengths are 1.83 Å. O2- is bonded in a linear geometry to six equivalent Rb1+ and two equivalent Ga3+ atoms.
DOI: 10.17188/1289484
title: Materials Data on LuTlO3 by Materials Project

description: LuTlO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Lu3+ is bonded to six O2- atoms to form corner-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are four shorter (2.20 Å) and two longer (2.28 Å) Lu–O bond lengths. Tl3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Tl–O bond distances ranging from 2.22–2.35 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Lu3+ and two equivalent Tl3+ atoms to form distorted corner-sharing OLu2Tl2 trigonal pyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Lu3+ and one Tl3+ atom.
DOI: 10.17188/1289485
title: Materials Data on Hg3SeO6 by Materials Project

description: Hg3SeO6 crystallizes in the trigonal P3_1 space group. The structure is three-dimensional. there are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to seven O2- atoms. There are a spread of Hg–O bond distances ranging from 2.12–3.07 Å. In the second Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Hg–O bond distances ranging from 2.18–2.84 Å. In the third Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to seven O2- atoms. There are a spread of Hg–O bond distances ranging from 2.18–3.02 Å. Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.67–1.69 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Hg2+ and one Se6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Hg2+ and one Se6+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Hg2+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Hg2+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Hg2+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Hg2+ atoms.
DOI: 10.17188/1289486
title: Materials Data on BaTm2O4 by Materials Project

description: BaTm2O4 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 2.72–2.93 Å. There are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TmO6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Tm–O bond distances ranging from 2.24–2.32 Å. In the second Tm3+ site, Tm3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TmO6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Tm–O bond distances ranging from 2.22–2.30 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 Tm3+ atoms. In the second O2- site, O2- is bonded to two equivalent Ba2+ and three equivalent Tm3+ atoms to form distorted edge-sharing OBa2Tm3 square pyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Tm3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three equivalent Tm3+ atoms.
DOI: 10.17188/1289487
title: Materials Data on BaBePO4F by Materials Project

description: BaBePO4F crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to six O2- and three F1- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.01 Å. There are a spread of Ba–F bond distances ranging from 2.89–3.06 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to six O2- and three F1- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.00 Å. There are a spread of Ba–F bond distances ranging from 2.88–3.06 Å. There are two inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to three O2- and one F1- atom to form BeO3F tetrahedra that share corners with three PO4 tetrahedra. There is two shorter (1.63 Å) and one longer (1.64 Å) Be–O bond length. The Be–F bond length is 1.58 Å. In the second Be2+ site, Be2+ is bonded to three O2- and one F1- atom to form BeO3F tetrahedra that share corners with three PO4 tetrahedra. There is two shorter (1.63 Å) and one longer (1.64 Å) Be–O bond length. The Be–F bond length is 1.58 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 BeO3F tetrahedra. There is one shorter (1.53 Å) and three longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three BeO3F tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Be2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Be2+, and one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to three Ba2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Be2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Be2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to three Ba2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Be2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Be2+, and one P5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to three Ba2+ and one Be2+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to three Ba2+ and one Be2+ atom.
DOI: 10.17188/1289488
title: Materials Data on LiLuO2 by Materials Project

description: LiLuO2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Li1+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Li–O bond lengths are 2.19 Å. Lu3+ is bonded to six equivalent O2- atoms to form a mixture of edge and corner-sharing LuO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are four shorter (2.19 Å) and two longer (2.25 Å) Lu–O bond lengths. O2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three equivalent Lu3+ atoms.
DOI: 10.17188/1289489
title: Materials Data on Sr3CaI8 by Materials Project

description: Sr3CaI8 is Fluorite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight I1- atoms. There are a spread of Sr–I bond distances ranging from 3.46–3.50 Å. In the second Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight I1- atoms. There are a spread of Sr–I bond distances ranging from 3.47–3.49 Å. In the third Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight I1- atoms. There are a spread of Sr–I bond distances ranging from 3.43–3.52 Å. Ca2+ is bonded in a body-centered cubic geometry to eight I1- atoms. There are a spread of Ca–I bond distances ranging from 3.34–3.45 Å. There are eight inequivalent I1- sites. In the first I1- site, I1- is bonded to three Sr2+ and one Ca2+ atom to form a mixture of edge and corner-sharing ISr3Ca tetrahedra. In the second I1- site, I1- is bonded to three Sr2+ and one Ca2+ atom to form a mixture of edge and corner-sharing ISr3Ca tetrahedra. In the third I1- site, I1- is bonded to three Sr2+ and one Ca2+ atom to form a mixture of edge and corner-sharing ISr3Ca tetrahedra. In the fourth I1- site, I1- is bonded to three Sr2+ and one Ca2+ atom to form a mixture of edge and corner-sharing ISr3Ca tetrahedra. In the fifth I1- site, I1- is bonded to three Sr2+ and one Ca2+ atom to form a mixture of edge and corner-sharing ISr3Ca tetrahedra. In the sixth I1- site, I1- is bonded to three Sr2+ and one Ca2+ atom to form a mixture of edge and corner-sharing ISr3Ca tetrahedra. In the seventh I1- site, I1- is bonded to three Sr2+ and one Ca2+ atom to form a mixture of edge and corner-sharing ISr3Ca tetrahedra. In the eighth I1- site, I1- is bonded to three Sr2+ and one Ca2+ atom to form a mixture of edge and corner-sharing ISr3Ca tetrahedra.
DOI: 10.17188/1289490
title: Materials Data on K2ErPCO7 by Materials Project

description: K2ErCPO7 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 2.53–3.26 Å. Er3+ is bonded to six O2- atoms to form ErO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Er–O bond distances ranging from 2.21–2.32 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 ErO6 octahedra. The corner-sharing octahedra tilt angles range from 37–43°. 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 3-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 Er3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Er3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Er3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Er3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Er3+, and one P5+ atom.
DOI: 10.17188/1289491
title: Materials Data on LuNbO4 by Materials Project

description: LuNbO4 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Lu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.25–2.51 Å. Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.89–2.27 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Lu3+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Lu3+ and one Nb5+ atom.
DOI: 10.17188/1289492
title: Materials Data on Sm2Ge2O7 by Materials Project

description: Sm2Ge2O7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sm3+ is bonded to six O2- atoms to form distorted SmO6 pentagonal pyramids that share corners with six equivalent GeO4 tetrahedra and edges with three equivalent SmO6 pentagonal pyramids. There are a spread of Sm–O bond distances ranging from 2.32–2.39 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with six equivalent SmO6 pentagonal pyramids and a cornercorner with one GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.76–1.78 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sm3+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sm3+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Ge4+ atoms.
DOI: 10.17188/1289493
title: Materials Data on Al2O3 by Materials Project

description: Al2O3 is Corundum-like structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six equivalent O2- atoms to form a mixture of edge and corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 43°. All Al–O bond lengths are 1.93 Å. In the second Al3+ site, Al3+ is bonded to six equivalent O2- atoms to form a mixture of corner and face-sharing AlO6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. All Al–O bond lengths are 1.94 Å. In the third Al3+ site, Al3+ is bonded to six equivalent O2- atoms to form a mixture of distorted edge, corner, and face-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There is three shorter (1.85 Å) and three longer (2.03 Å) Al–O bond length. O2- is bonded to four Al3+ atoms to form a mixture of edge and corner-sharing OAl4 trigonal pyramids.
DOI: 10.17188/1289494
title: Materials Data on SrTaNO2 by Materials Project

description: SrTaO2N crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to four N3- and eight O2- atoms to form SrN4O8 cuboctahedra that share corners with twelve SrN4O8 cuboctahedra, faces with six SrN4O8 cuboctahedra, and faces with eight TaN2O4 octahedra. There are two shorter (2.76 Å) and two longer (2.96 Å) Sr–N bond lengths. There are a spread of Sr–O bond distances ranging from 2.78–3.06 Å. In the second Sr2+ site, Sr2+ is bonded to four N3- and eight O2- atoms to form SrN4O8 cuboctahedra that share corners with twelve SrN4O8 cuboctahedra, faces with six SrN4O8 cuboctahedra, and faces with eight TaN2O4 octahedra. There are two shorter (2.79 Å) and two longer (3.02 Å) Sr–N bond lengths. There are a spread of Sr–O bond distances ranging from 2.73–2.97 Å. There are three inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to two N3- and four O2- atoms to form TaN2O4 octahedra that share corners with six TaN2O4 octahedra and faces with eight SrN4O8 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–15°. Both Ta–N bond lengths are 1.95 Å. There are two shorter (2.03 Å) and two longer (2.20 Å) Ta–O bond lengths. In the second Ta5+ site, Ta5+ is bonded to two equivalent N3- and four O2- atoms to form TaN2O4 octahedra that share corners with six TaN2O4 octahedra and faces with eight SrN4O8 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–15°. Both Ta–N bond lengths are 2.05 Å. There are two shorter (2.02 Å) and two longer (2.03 Å) Ta–O bond lengths. In the third Ta5+ site, Ta5+ is bonded to two equivalent N3- and four O2- atoms to form TaN2O4 octahedra that share corners with six TaN2O4 octahedra and faces with eight SrN4O8 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. Both Ta–N bond lengths are 2.05 Å. There are two shorter (2.02 Å) and two longer (2.03 Å) Ta–O bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted linear geometry to four Sr2+ and two Ta5+ atoms. In the second N3- site, N3- is bonded in a 2-coordinate geometry to four Sr2+ and two Ta5+ atoms. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ta5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ta5+ atoms.
DOI: 10.17188/1289495
title: Materials Data on WN2 by Materials Project

description: WN2 is Low Tridymite-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. W6+ is bonded to four N3- atoms to form corner-sharing WN4 tetrahedra. There is three shorter (1.86 Å) and one longer (1.87 Å) W–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 150 degrees geometry to two equivalent W6+ atoms. In the second N3- site, N3- is bonded in a bent 150 degrees geometry to two equivalent W6+ atoms.
DOI: 10.17188/1289496
title: Materials Data on WN2 by Materials Project

description: WN2 is quartz (alpha) structured and crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. W6+ is bonded to four equivalent N3- atoms to form corner-sharing WN4 tetrahedra. All W–N bond lengths are 1.86 Å. N3- is bonded in a bent 150 degrees geometry to two equivalent W6+ atoms.
DOI: 10.17188/1289497
title: Materials Data on BaSrI4 by Materials Project

description: BaSrI4 is zeta iron carbide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded to six I1- atoms to form BaI6 pentagonal pyramids that share corners with two equivalent BaI6 pentagonal pyramids, corners with five equivalent SrI6 pentagonal pyramids, an edgeedge with one BaI6 pentagonal pyramid, and a faceface with one SrI6 pentagonal pyramid. There are a spread of Ba–I bond distances ranging from 3.40–3.56 Å. Sr2+ is bonded to six I1- atoms to form distorted SrI6 pentagonal pyramids that share corners with two equivalent SrI6 pentagonal pyramids, corners with five equivalent BaI6 pentagonal pyramids, an edgeedge with one SrI6 pentagonal pyramid, and a faceface with one BaI6 pentagonal pyramid. There are a spread of Sr–I bond distances ranging from 3.27–3.50 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and one Sr2+ atom. In the second I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two equivalent Sr2+ atoms. In the third I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Sr2+ atom. In the fourth I1- site, I1- is bonded in a trigonal planar geometry to one Ba2+ and two equivalent Sr2+ atoms.
DOI: 10.17188/1289498
title: Materials Data on NaCu2O3 by Materials Project

description: NaCu2O3 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Na1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.55 Å) and four longer (2.70 Å) Na–O bond lengths. Cu+2.50+ is bonded in a square co-planar geometry to four O2- atoms. There is one shorter (1.83 Å) and three longer (1.89 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three equivalent Cu+2.50+ atoms. In the second O2- site, O2- is bonded to four equivalent Na1+ and two equivalent Cu+2.50+ atoms to form a mixture of corner and edge-sharing ONa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1289499
title: Materials Data on ErBiO3 by Materials Project

description: BiErO3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Er3+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.23 Å) and three longer (2.34 Å) Er–O bond lengths. Bi3+ is bonded to six equivalent O2- atoms to form distorted edge-sharing BiO6 octahedra. There are three shorter (2.33 Å) and three longer (2.49 Å) Bi–O bond lengths. O2- is bonded in a distorted see-saw-like geometry to two equivalent Er3+ and two equivalent Bi3+ atoms.