cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1290668
title: Materials Data on Ba3(BrO)2 by Materials Project

description: Ba3(OBr)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to four equivalent O2- and one Br1- atom. There are two shorter (2.61 Å) and two longer (2.62 Å) Ba–O bond lengths. The Ba–Br bond length is 3.57 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted rectangular see-saw-like geometry to two equivalent O2- and two Br1- atoms. Both Ba–O bond lengths are 2.42 Å. There are one shorter (3.37 Å) and one longer (3.43 Å) Ba–Br bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to two equivalent O2- and five Br1- atoms. Both Ba–O bond lengths are 2.48 Å. There are a spread of Ba–Br bond distances ranging from 3.46–3.69 Å. O2- is bonded to four Ba2+ atoms to form a mixture of distorted edge and corner-sharing OBa4 tetrahedra. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to three Ba2+ atoms.
DOI: 10.17188/1290670
title: Materials Data on Tm2GeO5 by Materials Project

description: Tm2GeO5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Tm–O bond distances ranging from 1.79–2.29 Å. In the second Tm3+ site, Tm3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Tm–O bond distances ranging from 1.57–2.28 Å. In the third Tm3+ site, Tm3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Tm–O bond distances ranging from 1.56–2.27 Å. In the fourth Tm3+ site, Tm3+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Tm–O bond distances ranging from 1.79–2.28 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Ge–O bond distances ranging from 1.62–2.09 Å. In the second Ge4+ site, Ge4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ge–O bond distances ranging from 1.23–1.94 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Tm3+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tm3+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Tm3+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Tm3+ and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Tm3+ and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Tm3+ and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tm3+ and one Ge4+ atom. In the eighth O2- site, O2- is bonded in an L-shaped geometry to two Tm3+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Tm3+ and one Ge4+ atom. In the tenth O2- site, O2- is bonded in an L-shaped geometry to two Tm3+ atoms.
DOI: 10.17188/1290671
title: Materials Data on LiSbO3 by Materials Project

description: LiSbO3 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four SbO6 octahedra, edges with three equivalent LiO6 octahedra, and edges with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 11–23°. There are a spread of Li–O bond distances ranging from 2.11–2.34 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four SbO6 octahedra, edges with three equivalent LiO6 octahedra, and edges with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 11–23°. There are a spread of Li–O bond distances ranging from 2.11–2.34 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four LiO6 octahedra, edges with three equivalent SbO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–23°. There are four shorter (2.02 Å) and two longer (2.03 Å) Sb–O bond lengths. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four LiO6 octahedra, edges with three equivalent SbO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–23°. There are four shorter (2.02 Å) and two longer (2.03 Å) Sb–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Sb5+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Sb5+ atoms. In the third O2- site, O2- is bonded to two Li1+ and two Sb5+ atoms to form a mixture of distorted corner and edge-sharing OLi2Sb2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two Li1+ and two Sb5+ atoms to form a mixture of distorted corner and edge-sharing OLi2Sb2 trigonal pyramids. In the fifth O2- site, O2- is bonded to two Li1+ and two Sb5+ atoms to form a mixture of distorted corner and edge-sharing OLi2Sb2 trigonal pyramids. In the sixth O2- site, O2- is bonded to two Li1+ and two Sb5+ atoms to form a mixture of distorted corner and edge-sharing OLi2Sb2 trigonal pyramids.
DOI: 10.17188/1290672
title: Materials Data on KSbPCO7 by Materials Project

description: KCSbPO7 crystallizes in the monoclinic P2_1 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 2.59–3.09 Å. C3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.23 Å) and two longer (1.35 Å) C–O bond length. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.08–2.34 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–47°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and one C3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one C3+, and one Sb5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one C3+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Sb5+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Sb5+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Sb5+, and one P5+ atom.
DOI: 10.17188/1290673
title: Materials Data on K3CaPCO7 by Materials Project

description: K3CaCPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.79–2.96 Å. In the second K1+ site, K1+ is bonded to seven O2- atoms to form distorted KO7 pentagonal bipyramids that share a cornercorner with one CaO6 octahedra, corners with two equivalent KO7 pentagonal bipyramids, corners with two equivalent PO4 tetrahedra, an edgeedge with one CaO6 octahedra, an edgeedge with one KO7 pentagonal bipyramid, an edgeedge with one PO4 tetrahedra, a faceface with one CaO6 octahedra, and a faceface with one KO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 70°. There are a spread of K–O bond distances ranging from 2.68–3.05 Å. Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with two equivalent KO7 pentagonal bipyramids, corners with four equivalent PO4 tetrahedra, edges with two equivalent KO7 pentagonal bipyramids, and faces with two equivalent KO7 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.28–2.53 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.30 Å) and two longer (1.31 Å) C–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CaO6 octahedra, corners with four equivalent KO7 pentagonal bipyramids, and edges with two equivalent KO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–45°. All P–O bond lengths are 1.56 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+, one Ca2+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three K1+, one Ca2+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one Ca2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Ca2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent K1+, one Ca2+, and one P5+ atom.
DOI: 10.17188/1290674
title: Materials Data on Al2(SeO4)3 by Materials Project

description: Al2(SeO4)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six equivalent SeO4 tetrahedra. There is three shorter (1.91 Å) and three longer (1.92 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six equivalent SeO4 tetrahedra. There is three shorter (1.89 Å) and three longer (1.92 Å) Al–O bond length. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 29–43°. There are a spread of Se–O bond distances ranging from 1.65–1.68 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one Se6+ atom.
DOI: 10.17188/1290675
title: Materials Data on Ba3(ClO)2 by Materials Project

description: Ba3(OCl)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to four equivalent O2- and three equivalent Cl1- atoms. There are two shorter (2.60 Å) and two longer (2.62 Å) Ba–O bond lengths. There are one shorter (3.58 Å) and two longer (3.71 Å) Ba–Cl bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to two equivalent O2- and three equivalent Cl1- atoms. Both Ba–O bond lengths are 2.39 Å. There are one shorter (3.24 Å) and two longer (3.84 Å) Ba–Cl bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to two equivalent O2- and four Cl1- atoms. Both Ba–O bond lengths are 2.44 Å. There are a spread of Ba–Cl bond distances ranging from 3.18–3.61 Å. O2- is bonded to four Ba2+ atoms to form a mixture of corner and edge-sharing OBa4 tetrahedra. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 7-coordinate geometry to seven Ba2+ atoms. In the second Cl1- site, Cl1- is bonded in a trigonal planar geometry to three equivalent Ba2+ atoms.
DOI: 10.17188/1290676
title: Materials Data on Rb3ClO by Materials Project

description: Rb3OCl is Orthorhombic Perovskite 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 4-coordinate geometry to two equivalent O2- and two equivalent Cl1- atoms. Both Rb–O bond lengths are 2.80 Å. There are one shorter (3.35 Å) and one longer (3.48 Å) Rb–Cl bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to two equivalent O2- and three equivalent Cl1- atoms. Both Rb–O bond lengths are 2.81 Å. There are a spread of Rb–Cl bond distances ranging from 3.34–3.88 Å. O2- is bonded to six Rb1+ atoms to form corner-sharing ORb6 octahedra. The corner-sharing octahedra tilt angles range from 24–27°. Cl1- is bonded in a 8-coordinate geometry to eight Rb1+ atoms.
DOI: 10.17188/1290677
title: Materials Data on K2SbPCO7 by Materials Project

description: K2CSbPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with three equivalent PO4 tetrahedra, an edgeedge with one KO6 octahedra, and a faceface with one KO6 octahedra. There are a spread of K–O bond distances ranging from 2.66–2.90 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.25–1.36 Å. Sb3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.08–2.45 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six equivalent KO6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of P–O bond distances ranging from 1.52–1.61 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 Sb3+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent K1+, one C4+, and one Sb3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Sb3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Sb3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one P5+ atom.
DOI: 10.17188/1290679
title: Materials Data on Nb5OF14 by Materials Project

description: Nb5OF14 is High-temperature superconductor-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Nb+3.20+ sites. In the first Nb+3.20+ site, Nb+3.20+ is bonded to six F1- atoms to form corner-sharing NbF6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Nb–F bond distances ranging from 2.08–2.11 Å. In the second Nb+3.20+ site, Nb+3.20+ is bonded to one O2- and five F1- atoms to form corner-sharing NbOF5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. The Nb–O bond length is 1.90 Å. There are a spread of Nb–F bond distances ranging from 2.08–2.17 Å. In the third Nb+3.20+ site, Nb+3.20+ is bonded to six F1- atoms to form corner-sharing NbF6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Nb–F bond distances ranging from 2.07–2.11 Å. O2- is bonded in a linear geometry to two equivalent Nb+3.20+ atoms. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two Nb+3.20+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two Nb+3.20+ atoms. In the third F1- site, F1- is bonded in a linear geometry to two Nb+3.20+ atoms. In the fourth F1- site, F1- is bonded in a linear geometry to two Nb+3.20+ atoms. In the fifth F1- site, F1- is bonded in a linear geometry to two equivalent Nb+3.20+ atoms. In the sixth F1- site, F1- is bonded in a linear geometry to two Nb+3.20+ atoms. In the seventh F1- site, F1- is bonded in a linear geometry to two Nb+3.20+ atoms. In the eighth F1- site, F1- is bonded in a linear geometry to two equivalent Nb+3.20+ atoms.
DOI: 10.17188/1290680
title: Materials Data on CdH2(SO4)2 by Materials Project

description: CdH2(SO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two CdH2(SO4)2 sheets oriented in the (0, 1, 0) direction. Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.27–2.36 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 40–57°. There are a spread of S–O bond distances ranging from 1.47–1.58 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 29–56°. There are a spread of S–O bond distances ranging from 1.45–1.58 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Cd2+ and one S6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a water-like geometry to one H1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one S6+ atom.
DOI: 10.17188/1290681
title: Materials Data on Li3As by Materials Project

description: Li3As is Sodium arsenide structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a trigonal planar geometry to three equivalent As3- atoms. All Li–As bond lengths are 2.53 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four equivalent As3- atoms. There are one shorter (2.62 Å) and three longer (2.84 Å) Li–As bond lengths. As3- is bonded in a 5-coordinate geometry to eleven Li1+ atoms.
DOI: 10.17188/1290682
title: Materials Data on RuF3 by Materials Project

description: RuF3 is Upper Bainite-like structured and crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ru3+ is bonded to six equivalent F1- atoms to form corner-sharing RuF6 octahedra. The corner-sharing octahedral tilt angles are 44°. All Ru–F bond lengths are 2.02 Å. F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Ru3+ atoms.
DOI: 10.17188/1290684
title: Materials Data on KZrPCO7 by Materials Project

description: KZrCPO7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. K1+ is bonded in a 3-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.55–3.42 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.08–2.15 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.23 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 ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–33°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Zr4+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one K1+, one Zr4+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+, one Zr4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Zr4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Zr4+, and one P5+ atom.
DOI: 10.17188/1290685
title: Materials Data on KGdO2 by Materials Project

description: KGdO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded to six equivalent O2- atoms to form distorted KO6 octahedra that share corners with six equivalent GdO6 octahedra, edges with six equivalent KO6 octahedra, and edges with six equivalent GdO6 octahedra. The corner-sharing octahedral tilt angles are 14°. All K–O bond lengths are 2.83 Å. Gd3+ is bonded to six equivalent O2- atoms to form GdO6 octahedra that share corners with six equivalent KO6 octahedra, edges with six equivalent KO6 octahedra, and edges with six equivalent GdO6 octahedra. The corner-sharing octahedral tilt angles are 14°. All Gd–O bond lengths are 2.36 Å. O2- is bonded to three equivalent K1+ and three equivalent Gd3+ atoms to form a mixture of distorted edge and corner-sharing OK3Gd3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1290686
title: Materials Data on Mg2TiO4 by Materials Project

description: Mg2TiO4 is Spinel-like structured and crystallizes in the tetragonal P4_122 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent MgO4 tetrahedra, edges with two equivalent MgO6 octahedra, and edges with four equivalent TiO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.08–2.13 Å. In the second Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with six equivalent MgO6 octahedra and corners with six equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are two shorter (2.00 Å) and two longer (2.01 Å) Mg–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent MgO4 tetrahedra, edges with two equivalent TiO6 octahedra, and edges with four equivalent MgO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.91–2.09 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two equivalent Ti4+ atoms.