cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1289824
title: Materials Data on Tl6S by Materials Project

description: STl6 is Hg_xSn structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one STl6 cluster. there are six inequivalent Tl sites. In the first Tl site, Tl is bonded in a single-bond geometry to one S atom. The Tl–S bond length is 2.90 Å. In the second Tl site, Tl is bonded in a single-bond geometry to one S atom. The Tl–S bond length is 2.85 Å. In the third Tl site, Tl is bonded in a single-bond geometry to one S atom. The Tl–S bond length is 2.86 Å. In the fourth Tl site, Tl is bonded in a single-bond geometry to one S atom. The Tl–S bond length is 2.90 Å. In the fifth Tl site, Tl is bonded in a single-bond geometry to one S atom. The Tl–S bond length is 2.85 Å. In the sixth Tl site, Tl is bonded in a single-bond geometry to one S atom. The Tl–S bond length is 2.90 Å. S is bonded in an octahedral geometry to six Tl atoms.
DOI: 10.17188/1289825
title: Materials Data on Al2O3 by Materials Project

description: Al2O3 is Corundum-like structured and crystallizes in the trigonal P-31c 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 distorted corner, edge, and face-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There is three shorter (1.85 Å) and three longer (2.01 Å) Al–O bond length. 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 44–53°. 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 corner and edge-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 44°. All Al–O bond lengths are 1.94 Å. O2- is bonded to four Al3+ atoms to form a mixture of corner and edge-sharing OAl4 trigonal pyramids.
DOI: 10.17188/1289826
title: Materials Data on EuSeO3 by Materials Project

description: EuSeO3 is Potassium chlorate structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Eu2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Eu–O bond distances ranging from 2.62–3.04 Å. Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.74 Å) and two longer (1.75 Å) Se–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Eu2+ and one Se4+ atom. In the second O2- site, O2- is bonded to three equivalent Eu2+ and one Se4+ atom to form a mixture of distorted edge and corner-sharing OEu3Se tetrahedra.
DOI: 10.17188/1289827
title: Materials Data on DyTlO2 by Materials Project

description: DyTlO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Dy3+ is bonded to six equivalent O2- atoms to form edge-sharing DyO6 octahedra. All Dy–O bond lengths are 2.31 Å. Tl1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Tl–O bond lengths are 2.95 Å. O2- is bonded in a 6-coordinate geometry to three equivalent Dy3+ and three equivalent Tl1+ atoms.
DOI: 10.17188/1289828
title: Materials Data on Sm2Se2O by Materials Project

description: Sm2Se2O crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 3-coordinate geometry to five Se2- and three equivalent O2- atoms. There are a spread of Sm–Se bond distances ranging from 3.09–3.25 Å. There are one shorter (2.35 Å) and two longer (2.36 Å) Sm–O bond lengths. In the second Sm3+ site, Sm3+ is bonded to five Se2- and one O2- atom to form a mixture of distorted edge and corner-sharing SmSe5O octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Sm–Se bond distances ranging from 2.88–3.01 Å. The Sm–O bond length is 2.30 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to five Sm3+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to five Sm3+ atoms. O2- is bonded to four Sm3+ atoms to form a mixture of edge and corner-sharing OSm4 tetrahedra.
DOI: 10.17188/1289829
title: Materials Data on LiSbPHO5 by Materials Project

description: LiSbPHO5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with two equivalent SbO6 octahedra, corners with two equivalent PO4 tetrahedra, edges with two equivalent SbO6 octahedra, an edgeedge with one LiO5 square pyramid, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–62°. There are a spread of Li–O bond distances ranging from 1.99–2.50 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent LiO5 square pyramids, and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Sb–O bond distances ranging from 2.29–2.34 Å. In the second Sb3+ site, Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent PO4 tetrahedra, and edges with four equivalent LiO5 square pyramids. The corner-sharing octahedral tilt angles are 62°. There are a spread of Sb–O bond distances ranging from 2.26–2.38 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four SbO6 octahedra, corners with two equivalent LiO5 square pyramids, and an edgeedge with one LiO5 square pyramid. The corner-sharing octahedra tilt angles range from 35–60°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, two Sb3+, and one H1+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Sb3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Sb3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Sb3+, and one P5+ atom.
DOI: 10.17188/1289830
title: Materials Data on Er(ReO4)2 by Materials Project

description: Er(ReO4)2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Er(ReO4)2 sheet oriented in the (0, 0, 1) direction. Er3+ is bonded to six O2- atoms to form ErO6 octahedra that share corners with six equivalent ReO4 tetrahedra. There are three shorter (2.23 Å) and three longer (2.24 Å) Er–O bond lengths. Re+6.50+ is bonded to four O2- atoms to form ReO4 tetrahedra that share corners with three equivalent ErO6 octahedra. The corner-sharing octahedra tilt angles range from 19–20°. There is one shorter (1.75 Å) and three longer (1.78 Å) Re–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Er3+ and one Re+6.50+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Er3+ and one Re+6.50+ atom. The O–Re bond length is 1.78 Å. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+ and one Re+6.50+ atom. The O–Re bond length is 1.78 Å. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Re+6.50+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Re+6.50+ atom. The O–Re bond length is 1.75 Å. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+ and one Re+6.50+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+ and one Re+6.50+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+ and one Re+6.50+ atom. The O–Re bond length is 1.78 Å.
DOI: 10.17188/1289831
title: Materials Data on Cs3LaO3 by Materials Project

description: Cs3LaO3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 2.81–3.47 Å. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. There are two shorter (2.94 Å) and two longer (3.51 Å) Cs–O bond lengths. In the third Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. There are two shorter (3.10 Å) and two longer (3.44 Å) Cs–O bond lengths. La3+ is bonded to four O2- atoms to form edge-sharing LaO4 tetrahedra. There are a spread of La–O bond distances ranging from 2.26–2.34 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+ and two equivalent La3+ atoms. In the second O2- site, O2- is bonded in a 7-coordinate geometry to six Cs1+ and one La3+ atom.
DOI: 10.17188/1289834
title: Materials Data on Y4Cu2O7 by Materials Project

description: Y4Cu2O7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.22–2.60 Å. In the second Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.25–2.75 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.84 Å) and two longer (2.36 Å) Cu–O bond lengths. In the second Cu1+ site, Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.82 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Y3+ atoms to form OY4 tetrahedra that share corners with six equivalent OY4Cu2 octahedra, corners with four OY4 tetrahedra, an edgeedge with one OY4Cu2 octahedra, and edges with four OY4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–65°. In the second O2- site, O2- is bonded in a distorted linear geometry to four Y3+ and two equivalent Cu1+ atoms. In the third O2- site, O2- is bonded to four Y3+ and two Cu1+ atoms to form distorted OY4Cu2 octahedra that share corners with two equivalent OY4Cu2 octahedra, corners with twelve OY4 tetrahedra, edges with two equivalent OY4Cu2 octahedra, and edges with two OY4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded to four Y3+ atoms to form OY4 tetrahedra that share corners with six equivalent OY4Cu2 octahedra, corners with four OY4 tetrahedra, an edgeedge with one OY4Cu2 octahedra, and edges with four OY4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–85°.
DOI: 10.17188/1289835
title: Materials Data on YbCO3 by Materials Project

description: YbCO3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Yb2+ sites. In the first Yb2+ site, Yb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Yb–O bond distances ranging from 2.37–2.64 Å. In the second Yb2+ site, Yb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Yb–O bond distances ranging from 2.37–2.64 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Yb2+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Yb2+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Yb2+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Yb2+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Yb2+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Yb2+ and one C4+ atom.
DOI: 10.17188/1289836
title: Materials Data on TmBiO3 by Materials Project

description: TmBiO3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Tm3+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.21 Å) and three longer (2.32 Å) Tm–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 (2.48 Å) Bi–O bond lengths. O2- is bonded in a distorted see-saw-like geometry to two equivalent Tm3+ and two equivalent Bi3+ atoms.
DOI: 10.17188/1289837
title: Materials Data on Cs2BaO2 by Materials Project

description: Cs2BaO2 is Bixbyite (Mn,Fe)2O4-like structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Cs1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. There are a spread of Cs–O bond distances ranging from 2.94–3.46 Å. Ba2+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- atoms. There are two shorter (2.58 Å) and two longer (2.63 Å) Ba–O bond lengths. O2- is bonded in a 6-coordinate geometry to four equivalent Cs1+ and two equivalent Ba2+ atoms.
DOI: 10.17188/1289838
title: Materials Data on ScTlO2 by Materials Project

description: ScTlO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sc3+ is bonded to six equivalent O2- atoms to form edge-sharing ScO6 octahedra. All Sc–O bond lengths are 2.16 Å. Tl1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Tl–O bond lengths are 2.88 Å. O2- is bonded in a 6-coordinate geometry to three equivalent Sc3+ and three equivalent Tl1+ atoms.
DOI: 10.17188/1289839
title: Materials Data on Li8ZrO6 by Materials Project

description: Li8ZrO6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with two equivalent ZrO6 octahedra, corners with four equivalent LiO6 octahedra, corners with six equivalent LiO4 tetrahedra, an edgeedge with one ZrO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with three equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–60°. There are a spread of Li–O bond distances ranging from 1.91–2.04 Å. In the second Li1+ site, Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with twelve equivalent LiO4 tetrahedra, edges with three equivalent LiO6 octahedra, edges with three equivalent ZrO6 octahedra, and edges with six equivalent LiO4 tetrahedra. There are three shorter (2.16 Å) and three longer (2.44 Å) Li–O bond lengths. Zr4+ is bonded to six equivalent O2- atoms to form ZrO6 octahedra that share corners with twelve equivalent LiO4 tetrahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent LiO4 tetrahedra. All Zr–O bond lengths are 2.14 Å. O2- is bonded in a 7-coordinate geometry to six Li1+ and one Zr4+ atom.
DOI: 10.17188/1289840
title: Materials Data on La2Tb2O7 by Materials Project

description: Tb2La2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Tb4+ is bonded to six equivalent O2- atoms to form distorted corner-sharing TbO6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Tb–O bond lengths are 2.27 Å. La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.43 Å) and six longer (2.62 Å) La–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Tb4+ and two equivalent La3+ atoms to form a mixture of distorted edge and corner-sharing OLa2Tb2 tetrahedra. In the second O2- site, O2- is bonded to four equivalent La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra.
DOI: 10.17188/1289841
title: Materials Data on LiTeO3 by Materials Project

description: LiTeO3 is Ilmenite-like structured and crystallizes in the orthorhombic Pnn2 space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are two shorter (2.00 Å) and two longer (2.18 Å) Li–O bond lengths. In the second Li site, Li is bonded in a 4-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.03–2.62 Å. There are two inequivalent Te sites. In the first Te site, Te is bonded to six O atoms to form a mixture of corner and edge-sharing TeO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Te–O bond distances ranging from 2.14–2.30 Å. In the second Te site, Te is bonded to six O atoms to form a mixture of corner and edge-sharing TeO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There is two shorter (1.93 Å) and four longer (1.99 Å) Te–O bond length. There are three inequivalent O sites. In the first O site, O is bonded to two Li and two Te atoms to form distorted corner-sharing OLi2Te2 trigonal pyramids. In the second O site, O is bonded in a 3-coordinate geometry to two Li and two Te atoms. In the third O site, O is bonded in a 3-coordinate geometry to one Li and two Te atoms.
DOI: 10.17188/1289842
title: Materials Data on HoTiO3 by Materials Project

description: HoTiO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Ho3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.22–2.71 Å. Ti3+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 37–40°. There are a spread of Ti–O bond distances ranging from 2.04–2.06 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ho3+ and two equivalent Ti3+ atoms to form distorted corner-sharing OHo2Ti2 trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ho3+ and two equivalent Ti3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ho3+ and two equivalent Ti3+ atoms.
DOI: 10.17188/1289843
title: Materials Data on Ga2HgO4 by Materials Project

description: HgGa2O4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Hg2+ is bonded to four equivalent O2- atoms to form HgO4 tetrahedra that share corners with twelve equivalent GaO6 octahedra. The corner-sharing octahedral tilt angles are 62°. All Hg–O bond lengths are 2.22 Å. Ga3+ is bonded to six equivalent O2- atoms to form GaO6 octahedra that share corners with six equivalent HgO4 tetrahedra and edges with six equivalent GaO6 octahedra. All Ga–O bond lengths are 2.05 Å. O2- is bonded to one Hg2+ and three equivalent Ga3+ atoms to form a mixture of distorted edge and corner-sharing OGa3Hg tetrahedra.
DOI: 10.17188/1289844
title: Materials Data on AsAuO3 by Materials Project

description: AuAsO3 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two AuAsO3 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Au1+ sites. In the first Au1+ site, Au1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Au–O bond lengths are 2.06 Å. In the second Au1+ site, Au1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Au–O bond lengths are 2.07 Å. As5+ is bonded to four O2- atoms to form corner-sharing AsO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.68–1.81 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Au1+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Au1+ and one As5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent As5+ atoms.
DOI: 10.17188/1289845
title: Materials Data on Li5CuSO2 by Materials Project

description: Li5CuSO2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a linear geometry to four equivalent S2- and two equivalent O2- atoms. All Li–S bond lengths are 2.73 Å. Both Li–O bond lengths are 2.05 Å. In the second Li1+ site, Li1+ is bonded in a distorted bent 150 degrees geometry to two equivalent S2- and two equivalent O2- atoms. Both Li–S bond lengths are 2.59 Å. Both Li–O bond lengths are 1.96 Å. Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.82 Å. S2- is bonded to twelve Li1+ atoms to form SLi12 cuboctahedra that share corners with four equivalent SLi12 cuboctahedra, faces with four equivalent SLi12 cuboctahedra, and faces with eight equivalent OLi5Cu octahedra. O2- is bonded to five Li1+ and one Cu1+ atom to form OLi5Cu octahedra that share corners with six equivalent OLi5Cu octahedra and faces with four equivalent SLi12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–19°.
DOI: 10.17188/1289846
title: Materials Data on LiCuPO4 by Materials Project

description: LiCuPO4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (1.98 Å) and two longer (2.09 Å) Li–O bond lengths. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent PO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are two shorter (1.96 Å) and four longer (2.22 Å) Cu–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There is two shorter (1.54 Å) and two longer (1.57 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Cu2+, and one P5+ atom.
DOI: 10.17188/1289847
title: Materials Data on Gd2HfO5 by Materials Project

description: Gd2HfO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Gd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Gd–O bond distances ranging from 2.22–2.63 Å. Hf4+ is bonded to six O2- atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Hf–O bond distances ranging from 2.08–2.15 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Gd3+ and one Hf4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Gd3+ and one Hf4+ atom. In the third O2- site, O2- is bonded to two equivalent Gd3+ and two equivalent Hf4+ atoms to form distorted corner-sharing OGd2Hf2 trigonal pyramids.