cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1206533
title: Materials Data on Mg2TiO4 by Materials Project

description: Mg2TiO4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first 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 57–60°. There are two shorter (1.98 Å) and two longer (2.03 Å) Mg–O bond lengths. In the second 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 four shorter (2.07 Å) and two longer (2.13 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 is two shorter (1.94 Å) and four longer (2.02 Å) Ti–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Ti4+ atom.
DOI: 10.17188/1206534
title: Materials Data on HfFe2 by Materials Project

description: HfFe2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Hf is bonded in a 12-coordinate geometry to twelve equivalent Fe atoms. All Hf–Fe bond lengths are 2.90 Å. Fe is bonded to six equivalent Hf and six equivalent Fe atoms to form a mixture of face, edge, and corner-sharing FeHf6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.47 Å.
DOI: 10.17188/1206535
title: Materials Data on Fe5CuO8 by Materials Project

description: Fe5CuO8 is Spinel-like structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four equivalent O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. All Fe–O bond lengths are 1.96 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent FeO4 tetrahedra, corners with three equivalent CuO4 tetrahedra, and edges with six equivalent FeO6 octahedra. There are three shorter (2.02 Å) and three longer (2.10 Å) Fe–O bond lengths. Cu1+ is bonded to four equivalent O2- atoms to form CuO4 tetrahedra that share corners with twelve equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Cu–O bond lengths are 2.01 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Fe3+ and one Cu1+ atom to form a mixture of distorted edge and corner-sharing OFe3Cu trigonal pyramids. In the second O2- site, O2- is bonded to four Fe3+ atoms to form distorted OFe4 trigonal pyramids that share corners with twelve OFe3Cu trigonal pyramids and edges with three equivalent OFe4 trigonal pyramids.
DOI: 10.17188/1206537
title: Materials Data on Nd2UTe4 by Materials Project

description: UNd2Te4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. U3+ is bonded to eight equivalent Te2- atoms to form distorted UTe8 hexagonal bipyramids that share corners with eight equivalent NdTe8 hexagonal bipyramids, edges with four equivalent UTe8 hexagonal bipyramids, and faces with eight equivalent NdTe8 hexagonal bipyramids. There are four shorter (3.19 Å) and four longer (3.33 Å) U–Te bond lengths. Nd+2.50+ is bonded to eight equivalent Te2- atoms to form distorted NdTe8 hexagonal bipyramids that share corners with four equivalent UTe8 hexagonal bipyramids, corners with four equivalent NdTe8 hexagonal bipyramids, edges with four equivalent NdTe8 hexagonal bipyramids, faces with four equivalent UTe8 hexagonal bipyramids, and faces with four equivalent NdTe8 hexagonal bipyramids. There are a spread of Nd–Te bond distances ranging from 3.21–3.38 Å. Te2- is bonded in a 6-coordinate geometry to two equivalent U3+ and four equivalent Nd+2.50+ atoms.
DOI: 10.17188/1206538
title: Materials Data on Li3Mn2O4 by Materials Project

description: Li3Mn2O4 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four Li1+ and four O2- atoms to form LiLi4O4 tetrahedra that share corners with twelve MnO6 octahedra, corners with six equivalent OLi4Mn3 pentagonal bipyramids, corners with four equivalent LiLi4O4 tetrahedra, faces with four LiLi2O6 octahedra, and faces with two equivalent OLi4Mn3 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 52–58°. There is two shorter (1.86 Å) and two longer (1.93 Å) Li–Li bond length. All Li–O bond lengths are 1.90 Å. In the second Li1+ site, Li1+ is bonded to two equivalent Li1+ and six O2- atoms to form distorted LiLi2O6 octahedra that share corners with six equivalent MnO6 octahedra, corners with four equivalent OLi4Mn3 pentagonal bipyramids, edges with six MnO6 octahedra, faces with six LiLi2O6 octahedra, and faces with two equivalent LiLi4O4 tetrahedra. The corner-sharing octahedral tilt angles are 2°. There are four shorter (2.21 Å) and two longer (2.27 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to two equivalent Li1+ and six O2- atoms to form distorted LiLi2O6 octahedra that share corners with six equivalent MnO6 octahedra, corners with four equivalent OLi4Mn3 pentagonal bipyramids, edges with six MnO6 octahedra, faces with six LiLi2O6 octahedra, and faces with two equivalent LiLi4O4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are two shorter (2.08 Å) and four longer (2.19 Å) Li–O bond lengths. There are two inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent LiLi2O6 octahedra, corners with six equivalent LiLi4O4 tetrahedra, edges with six LiLi2O6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are two shorter (2.16 Å) and four longer (2.25 Å) Mn–O bond lengths. In the second Mn+2.50+ site, Mn+2.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent LiLi2O6 octahedra, corners with six equivalent LiLi4O4 tetrahedra, edges with six LiLi2O6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are two shorter (1.98 Å) and four longer (2.22 Å) Mn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+ and three Mn+2.50+ atoms. In the second O2- site, O2- is bonded to four Li1+ and three Mn+2.50+ atoms to form distorted OLi4Mn3 pentagonal bipyramids that share corners with four LiLi2O6 octahedra, corners with six equivalent OLi4Mn3 pentagonal bipyramids, corners with three equivalent LiLi4O4 tetrahedra, edges with three equivalent OLi4Mn3 pentagonal bipyramids, a faceface with one OLi4Mn3 pentagonal bipyramid, and a faceface with one LiLi4O4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–113°.
DOI: 10.17188/1206540
title: Materials Data on Pr3NF6 by Materials Project

description: Pr3NF6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to two equivalent N3- and six F1- atoms. There are one shorter (2.43 Å) and one longer (2.51 Å) Pr–N bond lengths. There are a spread of Pr–F bond distances ranging from 2.47–2.75 Å. In the second Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to one N3- and seven F1- atoms. The Pr–N bond length is 2.34 Å. There are a spread of Pr–F bond distances ranging from 2.39–2.60 Å. In the third Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to one N3- and seven F1- atoms. The Pr–N bond length is 2.37 Å. There are a spread of Pr–F bond distances ranging from 2.37–2.63 Å. N3- is bonded in a 4-coordinate geometry to four Pr3+ atoms. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded to four Pr3+ atoms to form distorted corner-sharing FPr4 tetrahedra. In the second F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Pr3+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Pr3+ atoms. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to four Pr3+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Pr3+ atoms.
DOI: 10.17188/1206541
title: Materials Data on NaCrSe2 by Materials Project

description: NaCrSe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent Se2- atoms to form distorted NaSe6 octahedra that share corners with six equivalent CrSe6 octahedra, edges with six equivalent NaSe6 octahedra, and edges with six equivalent CrSe6 octahedra. The corner-sharing octahedral tilt angles are 11°. All Na–Se bond lengths are 3.00 Å. Cr3+ is bonded to six equivalent Se2- atoms to form CrSe6 octahedra that share corners with six equivalent NaSe6 octahedra, edges with six equivalent NaSe6 octahedra, and edges with six equivalent CrSe6 octahedra. The corner-sharing octahedral tilt angles are 11°. All Cr–Se bond lengths are 2.57 Å. Se2- is bonded to three equivalent Na1+ and three equivalent Cr3+ atoms to form a mixture of corner and edge-sharing SeNa3Cr3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1206542
title: Materials Data on CaUS2 by Materials Project

description: CaUS2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Ca is bonded in a distorted rectangular see-saw-like geometry to four equivalent S atoms. All Ca–S bond lengths are 2.72 Å. U is bonded in a 4-coordinate geometry to four equivalent S atoms. There are two shorter (2.74 Å) and two longer (2.76 Å) U–S bond lengths. S is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca and two equivalent U atoms.
DOI: 10.17188/1206555
title: Materials Data on LiHoSe2 by Materials Project

description: LiHoSe2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Li1+ is bonded to six Se2- atoms to form LiSe6 octahedra that share corners with two equivalent HoSe6 octahedra, corners with four equivalent LiSe6 octahedra, edges with four equivalent LiSe6 octahedra, and edges with eight equivalent HoSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are four shorter (2.84 Å) and two longer (2.93 Å) Li–Se bond lengths. Ho3+ is bonded to six Se2- atoms to form HoSe6 octahedra that share corners with two equivalent LiSe6 octahedra, corners with four equivalent HoSe6 octahedra, edges with four equivalent HoSe6 octahedra, and edges with eight equivalent LiSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. All Ho–Se bond lengths are 2.84 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Li1+ and three equivalent Ho3+ atoms to form a mixture of corner and edge-sharing SeLi3Ho3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second Se2- site, Se2- is bonded to three equivalent Li1+ and three equivalent Ho3+ atoms to form a mixture of corner and edge-sharing SeLi3Ho3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the third Se2- site, Se2- is bonded to three equivalent Li1+ and three equivalent Ho3+ atoms to form a mixture of corner and edge-sharing SeLi3Ho3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fourth Se2- site, Se2- is bonded to three equivalent Li1+ and three equivalent Ho3+ atoms to form a mixture of corner and edge-sharing SeLi3Ho3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.84 Å) and one longer (2.93 Å) Se–Li bond lengths. All Se–Ho bond lengths are 2.84 Å.
DOI: 10.17188/1206557
title: Materials Data on Eu(NiGe)2 by Materials Project

description: EuNi2Ge2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Eu is bonded in a 8-coordinate geometry to eight equivalent Ni and eight equivalent Ge atoms. All Eu–Ni bond lengths are 3.26 Å. All Eu–Ge bond lengths are 3.22 Å. Ni is bonded in a 4-coordinate geometry to four equivalent Eu and four equivalent Ge atoms. All Ni–Ge bond lengths are 2.38 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Eu, four equivalent Ni, and one Ge atom. The Ge–Ge bond length is 2.70 Å.
DOI: 10.17188/1206558
title: Materials Data on Co5SbO8 by Materials Project

description: Co5SbO8 is Spinel-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Co+2.20+ sites. In the first Co+2.20+ site, Co+2.20+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three equivalent SbO6 octahedra and corners with nine equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are one shorter (2.00 Å) and three longer (2.01 Å) Co–O bond lengths. In the second Co+2.20+ site, Co+2.20+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent CoO4 tetrahedra, edges with two equivalent SbO6 octahedra, and edges with four equivalent CoO6 octahedra. There are two shorter (2.02 Å) and four longer (2.12 Å) Co–O bond lengths. Sb5+ is bonded to six equivalent O2- atoms to form SbO6 octahedra that share corners with six equivalent CoO4 tetrahedra and edges with six equivalent CoO6 octahedra. All Sb–O bond lengths are 2.02 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Co+2.20+ and one Sb5+ atom to form a mixture of distorted edge and corner-sharing OCo3Sb trigonal pyramids. In the second O2- site, O2- is bonded to four Co+2.20+ atoms to form a mixture of distorted edge and corner-sharing OCo4 trigonal pyramids.
DOI: 10.17188/1206559
title: Materials Data on NaSbSe2 by Materials Project

description: NaSbSe2 is Caswellsilverite-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Na1+ is bonded to six Se2- atoms to form NaSe6 octahedra that share corners with two equivalent SbSe6 octahedra, corners with four equivalent NaSe6 octahedra, edges with four equivalent NaSe6 octahedra, and edges with eight equivalent SbSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Na–Se bond distances ranging from 2.91–3.14 Å. Sb3+ is bonded to six Se2- atoms to form SbSe6 octahedra that share corners with two equivalent NaSe6 octahedra, corners with four equivalent SbSe6 octahedra, edges with four equivalent SbSe6 octahedra, and edges with eight equivalent NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Sb–Se bond distances ranging from 2.85–2.93 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Na1+ and three equivalent Sb3+ atoms to form a mixture of edge and corner-sharing SeNa3Sb3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the second Se2- site, Se2- is bonded to three equivalent Na1+ and three equivalent Sb3+ atoms to form a mixture of edge and corner-sharing SeNa3Sb3 octahedra. The corner-sharing octahedra tilt angles range from 0–6°.
DOI: 10.17188/1206561
title: Materials Data on LiGa3Te5 by Materials Project

description: LiGa3Te5 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six Te2- atoms to form distorted LiTe6 octahedra that share corners with four equivalent LiTe6 octahedra, corners with four GaTe4 tetrahedra, and edges with four GaTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–26°. There are a spread of Li–Te bond distances ranging from 3.01–3.42 Å. In the second Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three equivalent Te2- atoms. All Li–Te bond lengths are 2.86 Å. There are four inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share a cornercorner with one LiTe6 octahedra, corners with six GaTe4 tetrahedra, and an edgeedge with one LiTe6 octahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of Ga–Te bond distances ranging from 2.65–2.72 Å. In the second Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share a cornercorner with one LiTe6 octahedra, corners with four GaTe4 tetrahedra, an edgeedge with one LiTe6 octahedra, and an edgeedge with one GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Ga–Te bond distances ranging from 2.62–2.72 Å. In the third Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share a cornercorner with one LiTe6 octahedra, corners with four GaTe4 tetrahedra, an edgeedge with one LiTe6 octahedra, and an edgeedge with one GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Ga–Te bond distances ranging from 2.62–2.70 Å. In the fourth Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share a cornercorner with one LiTe6 octahedra, corners with six GaTe4 tetrahedra, and an edgeedge with one LiTe6 octahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of Ga–Te bond distances ranging from 2.65–2.71 Å. There are eight inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ga3+ atoms. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two Ga3+ atoms. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ga3+ atoms. In the fourth Te2- site, Te2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two Ga3+ atoms. In the fifth Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ga3+ atoms. In the sixth Te2- site, Te2- is bonded in a 3-coordinate geometry to one Li1+ and two Ga3+ atoms. In the seventh Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ga3+ atoms. In the eighth Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Ga3+ atoms.
DOI: 10.17188/1206562
title: Materials Data on Ba3Ti3O8 by Materials Project

description: Ba3Ti3O8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.83–2.94 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.86–2.90 Å. There are two inequivalent Ti+3.33+ sites. In the first Ti+3.33+ site, Ti+3.33+ is bonded to five O2- atoms to form TiO5 square pyramids that share corners with three equivalent TiO6 octahedra and corners with two equivalent TiO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Ti–O bond distances ranging from 1.90–2.03 Å. In the second Ti+3.33+ site, Ti+3.33+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. There are four shorter (2.05 Å) and two longer (2.06 Å) Ti–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ti+3.33+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ti+3.33+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ti+3.33+ atoms.
DOI: 10.17188/1206564
title: Materials Data on Tm2Sn2O7 by Materials Project

description: Tm2Sn2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Tm3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.26 Å) and six longer (2.47 Å) Tm–O bond lengths. Sn4+ is bonded to six equivalent O2- atoms to form corner-sharing SnO6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Sn–O bond lengths are 2.07 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Tm3+ atoms to form OTm4 tetrahedra that share corners with sixteen OTm4 tetrahedra and edges with six equivalent OTm2Sn2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Tm3+ and two equivalent Sn4+ atoms to form a mixture of distorted edge and corner-sharing OTm2Sn2 tetrahedra.
DOI: 10.17188/1206565
title: Materials Data on Sm2Ti2O7 by Materials Project

description: Sm2Ti2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Sm3+ is bonded to eight O2- atoms to form distorted SmO8 hexagonal bipyramids that share edges with six equivalent SmO8 hexagonal bipyramids and edges with six equivalent TiO6 octahedra. There are two shorter (2.23 Å) and six longer (2.55 Å) Sm–O bond lengths. Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra and edges with six equivalent SmO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 47°. All Ti–O bond lengths are 1.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sm3+ atoms to form corner-sharing OSm4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sm3+ and two equivalent Ti4+ atoms.
DOI: 10.17188/1206566
title: Materials Data on LaGaO3 by Materials Project

description: LaGaO3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. La3+ is bonded in a 3-coordinate geometry to nine equivalent O2- atoms. There are three shorter (2.41 Å) and six longer (2.79 Å) La–O bond lengths. Ga3+ is bonded to six equivalent O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedral tilt angles are 22°. All Ga–O bond lengths are 2.00 Å. O2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two equivalent Ga3+ atoms.