cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1205624
title: Materials Data on HoGaPd by Materials Project

description: HoPdGa crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ho is bonded in a 1-coordinate geometry to six equivalent Pd and six equivalent Ga atoms. There are a spread of Ho–Pd bond distances ranging from 2.91–3.39 Å. There are a spread of Ho–Ga bond distances ranging from 3.11–3.20 Å. Pd is bonded in a 10-coordinate geometry to six equivalent Ho and four equivalent Ga atoms. There are a spread of Pd–Ga bond distances ranging from 2.60–2.75 Å. Ga is bonded in a 10-coordinate geometry to six equivalent Ho and four equivalent Pd atoms.
DOI: 10.17188/1205625
title: Materials Data on ErGaPd by Materials Project

description: ErPdGa crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Er is bonded in a 1-coordinate geometry to five equivalent Pd and six equivalent Ga atoms. There are a spread of Er–Pd bond distances ranging from 2.89–3.11 Å. There are a spread of Er–Ga bond distances ranging from 3.09–3.21 Å. Pd is bonded in a 9-coordinate geometry to five equivalent Er and four equivalent Ga atoms. There are three shorter (2.60 Å) and one longer (2.75 Å) Pd–Ga bond lengths. Ga is bonded in a 10-coordinate geometry to six equivalent Er and four equivalent Pd atoms.
DOI: 10.17188/1205626
title: Materials Data on Ca7Sn6 by Materials Project

description: Ca7Sn6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Ca–Sn bond distances ranging from 3.17–3.37 Å. In the second Ca site, Ca is bonded to seven Sn atoms to form distorted CaSn7 pentagonal bipyramids that share corners with two equivalent CaSn6 octahedra, corners with two equivalent CaSn7 pentagonal bipyramids, faces with two equivalent CaSn6 octahedra, and faces with three equivalent CaSn7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–48°. There are a spread of Ca–Sn bond distances ranging from 3.35–3.53 Å. In the third Ca site, Ca is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Ca–Sn bond distances ranging from 3.27–3.62 Å. In the fourth Ca site, Ca is bonded to six Sn atoms to form distorted CaSn6 octahedra that share corners with four equivalent CaSn6 octahedra, corners with four equivalent CaSn7 pentagonal bipyramids, and faces with four equivalent CaSn7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Ca–Sn bond distances ranging from 3.13–3.62 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to eight Ca and one Sn atom. The Sn–Sn bond length is 2.96 Å. In the second Sn site, Sn is bonded in a 9-coordinate geometry to eight Ca and one Sn atom. The Sn–Sn bond length is 2.91 Å. In the third Sn site, Sn is bonded in a 9-coordinate geometry to eight Ca and one Sn atom. In the fourth Sn site, Sn is bonded in a 9-coordinate geometry to seven Ca and two Sn atoms. The Sn–Sn bond length is 2.93 Å.
DOI: 10.17188/1205627
title: Materials Data on Th3Ge2 by Materials Project

description: Th3Ge2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded in a 6-coordinate geometry to six equivalent Ge atoms. There are two shorter (3.09 Å) and four longer (3.19 Å) Th–Ge bond lengths. In the second Th site, Th is bonded in a square co-planar geometry to four equivalent Ge atoms. All Th–Ge bond lengths are 3.19 Å. Ge is bonded in a 9-coordinate geometry to eight Th and one Ge atom. The Ge–Ge bond length is 2.74 Å.
DOI: 10.17188/1205628
title: Materials Data on Sm2GeRh3 by Materials Project

description: Sm2Rh3Ge crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sm is bonded in a 9-coordinate geometry to four equivalent Sm, nine equivalent Rh, and three equivalent Ge atoms. There are one shorter (3.10 Å) and three longer (3.40 Å) Sm–Sm bond lengths. There are three shorter (2.96 Å) and six longer (3.23 Å) Sm–Rh bond lengths. All Sm–Ge bond lengths are 3.31 Å. Rh is bonded to six equivalent Sm, four equivalent Rh, and two equivalent Ge atoms to form distorted RhSm6Ge2Rh4 cuboctahedra that share corners with four equivalent GeSm6Rh6 cuboctahedra, corners with fourteen equivalent RhSm6Ge2Rh4 cuboctahedra, edges with six equivalent RhSm6Ge2Rh4 cuboctahedra, faces with six equivalent GeSm6Rh6 cuboctahedra, and faces with twelve equivalent RhSm6Ge2Rh4 cuboctahedra. All Rh–Rh bond lengths are 2.84 Å. Both Rh–Ge bond lengths are 2.59 Å. Ge is bonded to six equivalent Sm and six equivalent Rh atoms to form distorted GeSm6Rh6 cuboctahedra that share corners with six equivalent GeSm6Rh6 cuboctahedra, corners with twelve equivalent RhSm6Ge2Rh4 cuboctahedra, edges with six equivalent GeSm6Rh6 cuboctahedra, and faces with eighteen equivalent RhSm6Ge2Rh4 cuboctahedra.
DOI: 10.17188/1205629
title: Materials Data on Al39Fe7Cu24 by Materials Project

description: Fe7Cu24Al39 crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. there are three inequivalent Fe sites. In the first Fe site, Fe is bonded to twelve equivalent Fe atoms to form face-sharing FeFe12 cuboctahedra. All Fe–Fe bond lengths are 2.46 Å. In the second Fe site, Fe is bonded to six Fe, three Cu, and three equivalent Al atoms to form distorted FeAl3Fe6Cu3 cuboctahedra that share a cornercorner with one FeAl3Fe6Cu3 cuboctahedra and faces with eleven FeFe12 cuboctahedra. There are one shorter (2.27 Å) and four longer (2.67 Å) Fe–Fe bond lengths. There are two shorter (2.60 Å) and one longer (2.93 Å) Fe–Cu bond lengths. There are one shorter (2.50 Å) and two longer (2.81 Å) Fe–Al bond lengths. In the third Fe site, Fe is bonded in a cuboctahedral geometry to twelve equivalent Al atoms. All Fe–Al bond lengths are 2.60 Å. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded in a 10-coordinate geometry to ten Al atoms. There are a spread of Cu–Al bond distances ranging from 2.55–2.80 Å. In the second Cu site, Cu is bonded in a 6-coordinate geometry to two equivalent Fe and six Al atoms. There are two shorter (2.46 Å) and four longer (2.55 Å) Cu–Al bond lengths. In the third Cu site, Cu is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Cu–Al bond distances ranging from 2.58–2.70 Å. In the fourth Cu site, Cu is bonded in a 7-coordinate geometry to one Fe and six Al atoms. There are a spread of Cu–Al bond distances ranging from 2.50–2.68 Å. There are six inequivalent Al sites. In the first Al site, Al is bonded in a 6-coordinate geometry to three equivalent Fe and five Cu atoms. In the second Al site, Al is bonded in a 6-coordinate geometry to six Cu atoms. In the third Al site, Al is bonded in a 2-coordinate geometry to one Fe and one Cu atom. In the fourth Al site, Al is bonded in a 4-coordinate geometry to four Cu atoms. In the fifth Al site, Al is bonded in a 11-coordinate geometry to five Cu atoms. In the sixth Al site, Al is bonded in a 5-coordinate geometry to five Cu atoms.
DOI: 10.17188/1205630
title: Materials Data on Mg5Si6 by Materials Project

description: Mg5Si6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to four Mg and four equivalent Si atoms. There are two shorter (2.81 Å) and two longer (2.88 Å) Mg–Mg bond lengths. All Mg–Si bond lengths are 2.98 Å. In the second Mg site, Mg is bonded in a 9-coordinate geometry to one Mg and eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.81–3.06 Å. In the third Mg site, Mg is bonded in a 8-coordinate geometry to one Mg and eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.81–2.95 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to eight Mg and two Si atoms. There are one shorter (2.54 Å) and one longer (2.65 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 8-coordinate geometry to five Mg and three equivalent Si atoms. There are one shorter (2.49 Å) and two longer (2.59 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms.
DOI: 10.17188/1205631
title: Materials Data on Mg4AlSi6 by Materials Project

description: Mg4AlSi6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 9-coordinate geometry to two Mg, one Al, and eight Si atoms. There are one shorter (2.95 Å) and one longer (3.19 Å) Mg–Mg bond lengths. The Mg–Al bond length is 2.99 Å. There are a spread of Mg–Si bond distances ranging from 2.95–3.04 Å. In the second Mg site, Mg is bonded in a 8-coordinate geometry to one Mg, one Al, and seven Si atoms. The Mg–Al bond length is 2.74 Å. There are a spread of Mg–Si bond distances ranging from 2.77–3.04 Å. Al is bonded in a 8-coordinate geometry to four Mg and four equivalent Si atoms. All Al–Si bond lengths are 2.62 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six Mg, two equivalent Al, and one Si atom. The Si–Si bond length is 2.40 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to five Mg and three equivalent Si atoms. There are two shorter (2.45 Å) and one longer (2.50 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms.
DOI: 10.17188/1205632
title: Materials Data on Bi2TeSe2 by Materials Project

description: Bi2Se2Te is Calaverite-derived structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Bi2Se2Te sheets oriented in the (0, 0, 1) direction. Bi3+ is bonded to three equivalent Te2- and three equivalent Se2- atoms to form a mixture of distorted edge and corner-sharing BiTe3Se3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Bi–Te bond lengths are 3.26 Å. All Bi–Se bond lengths are 2.90 Å. Te2- is bonded to six equivalent Bi3+ atoms to form edge-sharing TeBi6 octahedra. Se2- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms.
DOI: 10.17188/1205633
title: Materials Data on Ba5In4Bi5 by Materials Project

description: Ba5In4Bi5 crystallizes in the tetragonal P4nc space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 5-coordinate geometry to four equivalent In and five Bi atoms. All Ba–In bond lengths are 3.72 Å. All Ba–Bi bond lengths are 3.54 Å. In the second Ba site, Ba is bonded in a 5-coordinate geometry to four equivalent In and six Bi atoms. There are a spread of Ba–In bond distances ranging from 3.77–4.15 Å. There are a spread of Ba–Bi bond distances ranging from 3.58–4.25 Å. In is bonded in a 1-coordinate geometry to five Ba, two equivalent In, and three Bi atoms. Both In–In bond lengths are 3.02 Å. There are a spread of In–Bi bond distances ranging from 2.96–3.40 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 9-coordinate geometry to five Ba and four equivalent In atoms. In the second Bi site, Bi is bonded in a 7-coordinate geometry to six Ba and two equivalent In atoms.
DOI: 10.17188/1205634
title: Materials Data on Al4(B2O5)3 by Materials Project

description: Al4B6O15 crystallizes in the trigonal R3 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 edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–1.95 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There is three shorter (1.86 Å) and three longer (1.96 Å) Al–O bond length. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Al3+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Al3+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms.
DOI: 10.17188/1205635
title: Materials Data on ErInRh by Materials Project

description: ErRhIn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Er is bonded in a 11-coordinate geometry to five Rh and six equivalent In atoms. There are four shorter (3.00 Å) and one longer (3.04 Å) Er–Rh bond lengths. There are two shorter (3.19 Å) and four longer (3.31 Å) Er–In bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to three equivalent Er and six equivalent In atoms. All Rh–In bond lengths are 2.75 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to six equivalent Er and three equivalent In atoms. All Rh–In bond lengths are 2.82 Å. In is bonded in a 4-coordinate geometry to six equivalent Er and four Rh atoms.
DOI: 10.17188/1205636
title: Materials Data on Th(Al2Cr)4 by Materials Project

description: ThCr4Al8 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Th is bonded in a 12-coordinate geometry to eight equivalent Cr and twelve Al atoms. All Th–Cr bond lengths are 3.43 Å. There are four shorter (3.11 Å) and eight longer (3.22 Å) Th–Al bond lengths. Cr is bonded to two equivalent Th, two equivalent Cr, and eight Al atoms to form distorted CrTh2Al8Cr2 cuboctahedra that share corners with eight equivalent AlTh2Al6Cr4 cuboctahedra, corners with ten equivalent CrTh2Al8Cr2 cuboctahedra, edges with four equivalent CrTh2Al8Cr2 cuboctahedra, edges with four equivalent AlTh2Al6Cr4 cuboctahedra, faces with six equivalent CrTh2Al8Cr2 cuboctahedra, and faces with eight equivalent AlTh2Al6Cr4 cuboctahedra. Both Cr–Cr bond lengths are 2.51 Å. There are four shorter (2.59 Å) and four longer (2.72 Å) Cr–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded to two equivalent Th, four equivalent Cr, and six Al atoms to form distorted AlTh2Al6Cr4 cuboctahedra that share corners with eight equivalent CrTh2Al8Cr2 cuboctahedra, corners with ten equivalent AlTh2Al6Cr4 cuboctahedra, edges with three equivalent AlTh2Al6Cr4 cuboctahedra, edges with four equivalent CrTh2Al8Cr2 cuboctahedra, faces with seven equivalent AlTh2Al6Cr4 cuboctahedra, and faces with eight equivalent CrTh2Al8Cr2 cuboctahedra. There are two shorter (2.74 Å) and four longer (2.86 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 10-coordinate geometry to one Th, four equivalent Cr, and five Al atoms. The Al–Al bond length is 2.80 Å.
DOI: 10.17188/1205637
title: Materials Data on PrSnAu by Materials Project

description: PrAuSn crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Pr is bonded in a 12-coordinate geometry to six equivalent Au and six equivalent Sn atoms. There are three shorter (3.13 Å) and three longer (3.68 Å) Pr–Au bond lengths. There are three shorter (3.27 Å) and three longer (3.50 Å) Pr–Sn bond lengths. Au is bonded in a 10-coordinate geometry to six equivalent Pr and four equivalent Sn atoms. There are three shorter (2.86 Å) and one longer (3.19 Å) Au–Sn bond lengths. Sn is bonded in a 10-coordinate geometry to six equivalent Pr and four equivalent Au atoms.
DOI: 10.17188/1205638
title: Materials Data on TbSnAu by Materials Project

description: TbAuSn crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to six equivalent Au and six equivalent Sn atoms. There are three shorter (3.02 Å) and three longer (3.66 Å) Tb–Au bond lengths. There are three shorter (3.21 Å) and three longer (3.41 Å) Tb–Sn bond lengths. Au is bonded in a 10-coordinate geometry to six equivalent Tb and four equivalent Sn atoms. There are three shorter (2.83 Å) and one longer (2.99 Å) Au–Sn bond lengths. Sn is bonded in a 10-coordinate geometry to six equivalent Tb and four equivalent Au atoms.
DOI: 10.17188/1205639
title: Materials Data on DySnAu by Materials Project

description: DyAuSn crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to six equivalent Au and six equivalent Sn atoms. There are three shorter (3.01 Å) and three longer (3.66 Å) Dy–Au bond lengths. There are three shorter (3.20 Å) and three longer (3.40 Å) Dy–Sn bond lengths. Au is bonded in a 10-coordinate geometry to six equivalent Dy and four equivalent Sn atoms. There are three shorter (2.82 Å) and one longer (2.97 Å) Au–Sn bond lengths. Sn is bonded in a 10-coordinate geometry to six equivalent Dy and four equivalent Au atoms.
DOI: 10.17188/1205640
title: Materials Data on La3TaO7 by Materials Project

description: La3TaO7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.45 Å) and four longer (2.79 Å) La–O bond lengths. In the second La3+ site, La3+ is bonded to seven O2- atoms to form distorted LaO7 pentagonal bipyramids that share corners with two equivalent TaO6 octahedra, corners with three equivalent LaO7 pentagonal bipyramids, edges with two equivalent TaO6 octahedra, and edges with two equivalent LaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 39°. There are a spread of La–O bond distances ranging from 2.35–2.78 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four equivalent LaO7 pentagonal bipyramids, and edges with four equivalent LaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 27°. All Ta–O bond lengths are 2.01 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ta5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent La3+ and two equivalent Ta5+ atoms.
DOI: 10.17188/1205641
title: Materials Data on Ho3TaO7 by Materials Project

description: Ho3TaO7 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ho–O bond distances ranging from 2.32–2.39 Å. In the second Ho3+ site, Ho3+ is bonded to seven O2- atoms to form distorted HoO7 pentagonal bipyramids that share corners with two equivalent TaO6 octahedra, a cornercorner with one HoO7 pentagonal bipyramid, edges with two equivalent TaO6 octahedra, and edges with three equivalent HoO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 38–50°. There are a spread of Ho–O bond distances ranging from 2.21–2.45 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four equivalent HoO7 pentagonal bipyramids, and edges with four equivalent HoO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 43°. There are a spread of Ta–O bond distances ranging from 1.93–2.05 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ho3+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded to four Ho3+ atoms to form a mixture of edge and corner-sharing OHo4 tetrahedra. In the third O2- site, O2- is bonded to four Ho3+ atoms to form a mixture of edge and corner-sharing OHo4 tetrahedra. In the fourth O2- site, O2- is bonded to three Ho3+ and one Ta5+ atom to form a mixture of distorted edge and corner-sharing OHo3Ta tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ho3+ and one Ta5+ atom.
DOI: 10.17188/1205642
title: Materials Data on Nd3TaO7 by Materials Project

description: Nd3TaO7 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.75 Å. In the second Nd3+ site, Nd3+ is bonded to seven O2- atoms to form distorted NdO7 pentagonal bipyramids that share corners with two equivalent TaO6 octahedra, a cornercorner with one NdO7 pentagonal bipyramid, edges with two equivalent TaO6 octahedra, and edges with three equivalent NdO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–46°. There are a spread of Nd–O bond distances ranging from 2.31–2.62 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four equivalent NdO7 pentagonal bipyramids, and edges with four equivalent NdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 36°. There are four shorter (2.00 Å) and two longer (2.03 Å) Ta–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nd3+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of corner and edge-sharing ONd4 tetrahedra. In the third O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of corner and edge-sharing ONd4 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one Ta5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one Ta5+ atom.
DOI: 10.17188/1205643
title: Materials Data on La(SbO3)3 by Materials Project

description: La(SbO3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.72 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 34–52°. There are a spread of Sb–O bond distances ranging from 1.95–2.04 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are two shorter (2.02 Å) and four longer (2.03 Å) Sb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and two equivalent Sb5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb5+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one La3+ and two Sb5+ atoms.