cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1201076
title: Materials Data on Ti3O by Materials Project

description: Ti3O is Bismuth triodide-like structured and crystallizes in the trigonal P-31c space group. The structure is two-dimensional and consists of two Ti3O sheets oriented in the (0, 0, 1) direction. Ti is bonded in an L-shaped geometry to two equivalent O atoms. Both Ti–O bond lengths are 2.12 Å. O is bonded to six equivalent Ti atoms to form edge-sharing OTi6 octahedra.
DOI: 10.17188/1201077
title: Materials Data on Si2Mo by Materials Project

description: MoSi2 is Protactinium-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Mo is bonded in a distorted q6 geometry to ten equivalent Si atoms. There are eight shorter (2.62 Å) and two longer (2.64 Å) Mo–Si bond lengths. Si is bonded in a 10-coordinate geometry to five equivalent Mo and five equivalent Si atoms. There are one shorter (2.59 Å) and four longer (2.64 Å) Si–Si bond lengths.
DOI: 10.17188/1201078
title: Materials Data on Li3Bi2(PO4)3 by Materials Project

description: Li3Bi2(PO4)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two BiO6 octahedra, corners with two equivalent LiO4 tetrahedra, corners with four equivalent PO4 tetrahedra, and an edgeedge with one BiO6 octahedra. The corner-sharing octahedra tilt angles range from 65–74°. There are a spread of Li–O bond distances ranging from 1.94–2.12 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with six equivalent PO4 tetrahedra, and edges with three equivalent LiO4 tetrahedra. There are three shorter (2.31 Å) and three longer (2.45 Å) Bi–O bond lengths. In the second Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with three equivalent LiO4 tetrahedra and corners with six equivalent PO4 tetrahedra. There are three shorter (2.26 Å) and three longer (2.51 Å) Bi–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four BiO6 octahedra and corners with four equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–60°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Bi3+, and one P5+ atom. In the third O2- site, O2- is bonded to two equivalent Li1+, one Bi3+, and one P5+ atom to form distorted corner-sharing OLi2BiP tetrahedra. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi3+ and one P5+ atom.
DOI: 10.17188/1201079
title: Materials Data on AlNi3 by Materials Project

description: Ni3Al is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ni is bonded to eight equivalent Ni and four equivalent Al atoms to form NiAl4Ni8 cuboctahedra that share corners with twelve equivalent NiAl4Ni8 cuboctahedra, edges with eight equivalent AlNi12 cuboctahedra, edges with sixteen equivalent NiAl4Ni8 cuboctahedra, faces with four equivalent AlNi12 cuboctahedra, and faces with fourteen equivalent NiAl4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.52 Å. All Ni–Al bond lengths are 2.52 Å. Al is bonded to twelve equivalent Ni atoms to form AlNi12 cuboctahedra that share corners with twelve equivalent AlNi12 cuboctahedra, edges with twenty-four equivalent NiAl4Ni8 cuboctahedra, faces with six equivalent AlNi12 cuboctahedra, and faces with twelve equivalent NiAl4Ni8 cuboctahedra.
DOI: 10.17188/1201081
title: Materials Data on BiP2O7 by Materials Project

description: BiP2O7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.25–2.30 Å. There are two inequivalent P+4.50+ sites. In the first P+4.50+ site, P+4.50+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent BiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–51°. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. In the second P+4.50+ site, P+4.50+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent BiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–51°. There are a spread of P–O bond distances ranging from 1.53–1.63 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Bi5+ and one P+4.50+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi5+ and one P+4.50+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi5+ and one P+4.50+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Bi5+ and one P+4.50+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi5+ and one P+4.50+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Bi5+ and one P+4.50+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P+4.50+ atoms.
DOI: 10.17188/1201082
title: Materials Data on Li2CuP2O7 by Materials Project

description: Li2CuP2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.47 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.61 Å. Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with five PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.96–2.47 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with three equivalent CuO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with two equivalent CuO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.50–1.65 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one Cu2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Cu2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cu2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one Cu2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom.
DOI: 10.17188/1201084
title: Materials Data on SbP2O7 by Materials Project

description: SbP2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.09–2.20 Å. There are two inequivalent P+4.50+ sites. In the first P+4.50+ site, P+4.50+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent SbO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–53°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the second P+4.50+ site, P+4.50+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent SbO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–51°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb5+ and one P+4.50+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one P+4.50+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one P+4.50+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P+4.50+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one P+4.50+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb5+ and one P+4.50+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb5+ and one P+4.50+ atom.
DOI: 10.17188/1201085
title: Materials Data on LiBi(PO3)4 by Materials Project

description: LiBi(PO3)4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent BiO6 pentagonal pyramids. There are a spread of Li–O bond distances ranging from 1.94–2.40 Å. Bi3+ is bonded to six O2- atoms to form distorted BiO6 pentagonal pyramids that share corners with six PO4 tetrahedra and edges with two equivalent LiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.32–2.48 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra, a cornercorner with one BiO6 pentagonal pyramid, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–62°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent BiO6 pentagonal pyramids, and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom.
DOI: 10.17188/1201086
title: Materials Data on NpN by Materials Project

description: NpN is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Np3+ is bonded to six equivalent N3- atoms to form a mixture of edge and corner-sharing NpN6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Np–N bond lengths are 2.43 Å. N3- is bonded to six equivalent Np3+ atoms to form a mixture of edge and corner-sharing NNp6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1201087
title: Materials Data on Bi(PO3)4 by Materials Project

description: Bi(PO3)4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Bi5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.28–2.41 Å. There are two inequivalent P+4.75+ sites. In the first P+4.75+ site, P+4.75+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the second P+4.75+ site, P+4.75+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.60 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Bi5+ and one P+4.75+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Bi5+ and one P+4.75+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one P+4.75+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent P+4.75+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi5+ and one P+4.75+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two P+4.75+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P+4.75+ atoms.
DOI: 10.17188/1201088
title: Materials Data on InTe by Materials Project

description: InTe is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. In2+ is bonded to six equivalent Te2- atoms to form a mixture of edge and corner-sharing InTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. All In–Te bond lengths are 3.14 Å. Te2- is bonded to six equivalent In2+ atoms to form a mixture of edge and corner-sharing TeIn6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1201089
title: Materials Data on LiCu(PO3)2 by Materials Project

description: LiCu(PO3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. There are two shorter (1.90 Å) and two longer (2.10 Å) Li–O bond lengths. Cu1+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.88 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with two equivalent PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Cu1+, and one P5+ atom.
DOI: 10.17188/1201090
title: Materials Data on Cu(PO3)2 by Materials Project

description: Cu(PO3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.49 Å. P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cu2+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu2+ and one P5+ atom.
DOI: 10.17188/1201091
title: Materials Data on Ta5Sb4 by Materials Project

description: Ta5Sb4 is Titanium telluride structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 5-coordinate geometry to two equivalent Ta and five equivalent Sb atoms. Both Ta–Ta bond lengths are 2.95 Å. There are a spread of Ta–Sb bond distances ranging from 2.81–2.86 Å. In the second Ta site, Ta is bonded to eight equivalent Ta and four equivalent Sb atoms to form face-sharing TaTa8Sb4 cuboctahedra. All Ta–Sb bond lengths are 3.11 Å. Sb is bonded in a 6-coordinate geometry to six Ta atoms.
DOI: 10.17188/1201092
title: Materials Data on NdN by Materials Project

description: NdN is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Nd3+ is bonded to six equivalent N3- atoms to form a mixture of edge and corner-sharing NdN6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Nd–N bond lengths are 2.58 Å. N3- is bonded to six equivalent Nd3+ atoms to form a mixture of edge and corner-sharing NNd6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1201093
title: Materials Data on La by Materials Project

description: La is alpha La structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded to twelve La atoms to form a mixture of corner, edge, and face-sharing LaLa12 cuboctahedra. There are six shorter (3.72 Å) and six longer (3.77 Å) La–La bond lengths. In the second La site, La is bonded to twelve La atoms to form a mixture of corner, edge, and face-sharing LaLa12 cuboctahedra. All La–La bond lengths are 3.77 Å.
DOI: 10.17188/1201094
title: Materials Data on CrB by Materials Project

description: CrB crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cr3+ is bonded in a 7-coordinate geometry to seven equivalent B3- atoms. There are a spread of Cr–B bond distances ranging from 2.16–2.28 Å. B3- is bonded in a 9-coordinate geometry to seven equivalent Cr3+ and two equivalent B3- atoms. Both B–B bond lengths are 1.77 Å.
DOI: 10.17188/1201095
title: Materials Data on BaTe by Materials Project

description: BaTe is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight equivalent Te2- atoms. All Ba–Te bond lengths are 3.69 Å. Te2- is bonded in a body-centered cubic geometry to eight equivalent Ba2+ atoms.
DOI: 10.17188/1201096
title: Materials Data on NdAs by Materials Project

description: NdAs is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Nd3+ is bonded to six equivalent As3- atoms to form a mixture of edge and corner-sharing NdAs6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Nd–As bond lengths are 3.02 Å. As3- is bonded to six equivalent Nd3+ atoms to form a mixture of edge and corner-sharing AsNd6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1201097
title: Materials Data on MgTe2 by Materials Project

description: MgTe2 is Pyrite structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent Te1- atoms to form corner-sharing MgTe6 octahedra. The corner-sharing octahedral tilt angles are 65°. All Mg–Te bond lengths are 2.98 Å. Te1- is bonded in a 4-coordinate geometry to three equivalent Mg2+ and one Te1- atom. The Te–Te bond length is 2.79 Å.
DOI: 10.17188/1201098
title: Materials Data on CaO by Materials Project

description: CaO is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent O2- atoms to form a mixture of corner and edge-sharing CaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–O bond lengths are 2.42 Å. O2- is bonded to six equivalent Ca2+ atoms to form a mixture of corner and edge-sharing OCa6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1201099
title: Materials Data on BaPd5 by Materials Project

description: Pd5Ba crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ba is bonded in a 6-coordinate geometry to eighteen Pd atoms. There are six shorter (3.24 Å) and twelve longer (3.57 Å) Ba–Pd bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to four equivalent Ba and eight Pd atoms to form a mixture of corner, edge, and face-sharing PdBa4Pd8 cuboctahedra. There are four shorter (2.74 Å) and four longer (2.80 Å) Pd–Pd bond lengths. In the second Pd site, Pd is bonded in a 12-coordinate geometry to three equivalent Ba and six equivalent Pd atoms.
DOI: 10.17188/1201100
title: Materials Data on UGe3 by Materials Project

description: UGe3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. U is bonded to twelve equivalent Ge atoms to form UGe12 cuboctahedra that share corners with twelve equivalent UGe12 cuboctahedra, edges with twenty-four equivalent GeU4Ge8 cuboctahedra, faces with six equivalent UGe12 cuboctahedra, and faces with twelve equivalent GeU4Ge8 cuboctahedra. All U–Ge bond lengths are 2.97 Å. Ge is bonded to four equivalent U and eight equivalent Ge atoms to form distorted GeU4Ge8 cuboctahedra that share corners with twelve equivalent GeU4Ge8 cuboctahedra, edges with eight equivalent UGe12 cuboctahedra, edges with sixteen equivalent GeU4Ge8 cuboctahedra, faces with four equivalent UGe12 cuboctahedra, and faces with fourteen equivalent GeU4Ge8 cuboctahedra. All Ge–Ge bond lengths are 2.97 Å.
DOI: 10.17188/1201101
title: Materials Data on Bi2(PO4)3 by Materials Project

description: Bi2(PO4)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Bi5+ sites. In the first Bi5+ site, Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Bi–O bond lengths are 2.17 Å. In the second Bi5+ site, Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.27 Å) and three longer (2.29 Å) Bi–O bond lengths. P+4.67+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 32–52°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Bi5+ and one P+4.67+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi5+ and one P+4.67+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi5+ and one P+4.67+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi5+ and one P+4.67+ atom.
DOI: 10.17188/1201102
title: Materials Data on Ba3Al5 by Materials Project

description: Ba3Al5 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 6-coordinate geometry to six equivalent Ba and twelve Al atoms. All Ba–Ba bond lengths are 3.97 Å. There are six shorter (3.90 Å) and six longer (4.03 Å) Ba–Al bond lengths. In the second Ba site, Ba is bonded in a 4-coordinate geometry to three equivalent Ba and ten Al atoms. There are a spread of Ba–Al bond distances ranging from 3.51–3.56 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to seven Ba and three equivalent Al atoms. All Al–Al bond lengths are 2.74 Å. In the second Al site, Al is bonded in a 10-coordinate geometry to six Ba and four Al atoms. Both Al–Al bond lengths are 2.82 Å.