cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1276227
title: Materials Data on PdSe by Materials Project

description: PdSe crystallizes in the tetragonal P4_2/mbc space group. The structure is three-dimensional. there are three inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four Se2- atoms. There are two shorter (2.45 Å) and two longer (2.49 Å) Pd–Se bond lengths. In the second Pd2+ site, Pd2+ is bonded in a rectangular see-saw-like geometry to four equivalent Se2- atoms. There are two shorter (2.49 Å) and two longer (2.52 Å) Pd–Se bond lengths. In the third Pd2+ site, Pd2+ is bonded in a rectangular see-saw-like geometry to four Se2- atoms. All Pd–Se bond lengths are 2.48 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Pd2+ atoms to form a mixture of distorted edge and corner-sharing SePd4 tetrahedra. In the second Se2- site, Se2- is bonded to four Pd2+ atoms to form a mixture of distorted edge and corner-sharing SePd4 tetrahedra.
DOI: 10.17188/1276228
title: Materials Data on KMnAg3(CN)6 by Materials Project

description: KMnAg3(CN)6 crystallizes in the trigonal P312 space group. The structure is three-dimensional. K1+ is bonded to six equivalent N3- atoms to form distorted KN6 octahedra that share edges with three equivalent MnN6 octahedra. All K–N bond lengths are 2.94 Å. Mn2+ is bonded to six equivalent N3- atoms to form MnN6 octahedra that share edges with three equivalent KN6 octahedra. All Mn–N bond lengths are 2.23 Å. Ag1+ is bonded in a linear geometry to two equivalent C2+ atoms. Both Ag–C bond lengths are 2.06 Å. C2+ is bonded in a linear geometry to one Ag1+ and one N3- atom. The C–N bond length is 1.17 Å. N3- is bonded in a 3-coordinate geometry to one K1+, one Mn2+, and one C2+ atom.
DOI: 10.17188/1276229
title: Materials Data on CuCl by Materials Project

description: CuCl is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cu1+ is bonded to six equivalent Cl1- atoms to form a mixture of edge and corner-sharing CuCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Cl bond lengths are 2.56 Å. Cl1- is bonded to six equivalent Cu1+ atoms to form a mixture of edge and corner-sharing ClCu6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1276230
title: Materials Data on MgCl2 by Materials Project

description: MgCl2 crystallizes in the orthorhombic Pmma space group. The structure is two-dimensional and consists of one MgCl2 sheet oriented in the (0, 0, 1) direction. Mg2+ is bonded to six Cl1- atoms to form a mixture of edge, face, and corner-sharing MgCl6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are two shorter (2.38 Å) and four longer (2.67 Å) Mg–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Mg2+ atoms. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four equivalent Mg2+ atoms.
DOI: 10.17188/1276231
title: Materials Data on Cs2LiCl3 by Materials Project

description: Cs2LiCl3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a body-centered cubic geometry to eight equivalent Cl1- atoms. There are four shorter (3.52 Å) and four longer (3.62 Å) Cs–Cl bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.53–3.98 Å. Li1+ is bonded to four Cl1- atoms to form corner-sharing LiCl4 tetrahedra. There are two shorter (2.40 Å) and two longer (2.49 Å) Li–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to four equivalent Cs1+ and two equivalent Li1+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to six Cs1+ and one Li1+ atom.
DOI: 10.17188/1276232
title: Materials Data on KC2N3 by Materials Project

description: KC2N3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of K–N bond distances ranging from 2.84–3.20 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.30 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.19 Å) and one longer (1.30 Å) C–N bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to four equivalent K1+ and one C4+ atom. In the second N3- site, N3- is bonded in a 1-coordinate geometry to two equivalent K1+ and one C4+ atom. In the third N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and two C4+ atoms.
DOI: 10.17188/1276234
title: Materials Data on TmCo3B2 by Materials Project

description: TmCo3B2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Tm3+ is bonded in a hexagonal planar geometry to six equivalent B3- atoms. All Tm–B bond lengths are 2.86 Å. Co1+ is bonded in a square co-planar geometry to four equivalent B3- atoms. All Co–B bond lengths are 2.08 Å. B3- is bonded in a 6-coordinate geometry to three equivalent Tm3+ and six equivalent Co1+ atoms.
DOI: 10.17188/1276235
title: Materials Data on Dy3Se4 by Materials Project

description: Dy3Se4 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Dy is bonded to eight equivalent Se atoms to form a mixture of distorted edge, corner, and face-sharing DySe8 hexagonal bipyramids. There are four shorter (2.90 Å) and four longer (3.12 Å) Dy–Se bond lengths. Se is bonded to six equivalent Dy atoms to form a mixture of distorted edge, corner, and face-sharing SeDy6 octahedra. The corner-sharing octahedra tilt angles range from 18–49°.
DOI: 10.17188/1276236
title: Materials Data on Zr2Al3C5 by Materials Project

description: Zr2Al3C5 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr4+ is bonded to six C+3.40- atoms to form ZrC6 octahedra that share corners with three equivalent ZrC6 octahedra, corners with three equivalent AlC6 octahedra, edges with three equivalent AlC6 octahedra, and edges with nine equivalent ZrC6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are three shorter (2.33 Å) and three longer (2.36 Å) Zr–C bond lengths. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six C+3.40- atoms to form distorted AlC6 octahedra that share corners with three equivalent ZrC6 octahedra, corners with three equivalent CAl6C pentagonal bipyramids, edges with three equivalent ZrC6 octahedra, and edges with six equivalent AlC6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are three shorter (2.10 Å) and three longer (2.47 Å) Al–C bond lengths. In the second Al3+ site, Al3+ is bonded in a 6-coordinate geometry to six equivalent C+3.40- atoms. All Al–C bond lengths are 2.04 Å. There are three inequivalent C+3.40- sites. In the first C+3.40- site, C+3.40- is bonded to six Al3+ and one C+3.40- atom to form distorted CAl6C pentagonal bipyramids that share corners with three equivalent AlC6 octahedra, corners with three equivalent CZr3Al3 octahedra, corners with six equivalent CAl6C pentagonal bipyramids, edges with three equivalent CZr3Al3 octahedra, edges with six equivalent CAl6C pentagonal bipyramids, and a faceface with one CAl6C pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 14–49°. The C–C bond length is 1.59 Å. In the second C+3.40- site, C+3.40- is bonded to three equivalent Zr4+ and three equivalent Al3+ atoms to form CZr3Al3 octahedra that share corners with three equivalent CZr6 octahedra, corners with three equivalent CAl6C pentagonal bipyramids, edges with nine CZr3Al3 octahedra, and edges with three equivalent CAl6C pentagonal bipyramids. The corner-sharing octahedral tilt angles are 1°. In the third C+3.40- site, C+3.40- is bonded to six equivalent Zr4+ atoms to form a mixture of edge and corner-sharing CZr6 octahedra. The corner-sharing octahedral tilt angles are 1°.
DOI: 10.17188/1276237
title: Materials Data on Hg3(SeI)2 by Materials Project

description: Hg3Se2I2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to two Se2- and four I1- atoms. There are one shorter (2.58 Å) and one longer (2.60 Å) Hg–Se bond lengths. There are a spread of Hg–I bond distances ranging from 3.17–3.93 Å. In the second Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to two equivalent Se2- and four I1- atoms. Both Hg–Se bond lengths are 2.57 Å. There are a spread of Hg–I bond distances ranging from 3.22–3.88 Å. In the third Hg2+ site, Hg2+ is bonded to two Se2- and four I1- atoms to form a mixture of distorted corner and edge-sharing HgSe2I4 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. Both Hg–Se bond lengths are 2.57 Å. There are a spread of Hg–I bond distances ranging from 3.40–3.69 Å. In the fourth Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to two equivalent Se2- and two I1- atoms. Both Hg–Se bond lengths are 2.60 Å. There are one shorter (3.07 Å) and one longer (3.23 Å) Hg–I bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three Hg2+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Hg2+ atoms. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to four Hg2+ atoms. In the second I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to three Hg2+ atoms. In the third I1- site, I1- is bonded in a 6-coordinate geometry to six Hg2+ atoms. In the fourth I1- site, I1- is bonded in a 8-coordinate geometry to eight Hg2+ atoms. In the fifth I1- site, I1- is bonded in a 4-coordinate geometry to ten Hg2+ atoms.
DOI: 10.17188/1276238
title: Materials Data on NdTl by Materials Project

description: NdTl is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Nd is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Nd–Tl bond lengths are 3.39 Å. Tl is bonded in a body-centered cubic geometry to eight equivalent Nd atoms.
DOI: 10.17188/1276239
title: Materials Data on Ga2Pt by Materials Project

description: PtGa2 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 8-coordinate geometry to eight Ga atoms. There are four shorter (2.60 Å) and four longer (2.64 Å) Pt–Ga bond lengths. In the second Pt site, Pt is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Pt–Ga bond distances ranging from 2.58–2.66 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to four Pt atoms to form a mixture of distorted corner and edge-sharing GaPt4 tetrahedra. In the second Ga site, Ga is bonded to four Pt atoms to form a mixture of distorted corner and edge-sharing GaPt4 tetrahedra.
DOI: 10.17188/1276240
title: Materials Data on UPb by Materials Project

description: UPb crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. U is bonded in a 12-coordinate geometry to eight equivalent Pb atoms. There are four shorter (3.24 Å) and four longer (3.46 Å) U–Pb bond lengths. Pb is bonded in a 12-coordinate geometry to eight equivalent U atoms.
DOI: 10.17188/1276241
title: Materials Data on Cs2Li3Br5 by Materials Project

description: Cs2Li3Br5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.65–4.18 Å. There are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four Br1- atoms to form LiBr4 tetrahedra that share corners with three equivalent LiBr4 tetrahedra and edges with two equivalent LiBr6 octahedra. There are a spread of Li–Br bond distances ranging from 2.50–2.57 Å. In the second Li1+ site, Li1+ is bonded to six Br1- atoms to form LiBr6 octahedra that share edges with two equivalent LiBr6 octahedra and edges with four equivalent LiBr4 tetrahedra. There are two shorter (2.85 Å) and four longer (2.91 Å) Li–Br bond lengths. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to three equivalent Cs1+ and three Li1+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to three equivalent Cs1+ and three Li1+ atoms. In the third Br1- site, Br1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Li1+ atoms.
DOI: 10.17188/1276242
title: Materials Data on CsZr6BI14 by Materials Project

description: CsZr6BI14 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Cs1+ is bonded to twelve I1- atoms to form CsI12 cuboctahedra that share corners with eight equivalent ZrBI5 octahedra, edges with four equivalent ZrBI5 octahedra, and edges with four equivalent ZrBI4 square pyramids. The corner-sharing octahedra tilt angles range from 36–42°. There are a spread of Cs–I bond distances ranging from 3.95–4.43 Å. There are two inequivalent Zr+2.67+ sites. In the first Zr+2.67+ site, Zr+2.67+ is bonded to one B3- and four I1- atoms to form distorted ZrBI4 square pyramids that share a cornercorner with one ZrBI4 square pyramid, edges with two equivalent CsI12 cuboctahedra, and edges with four equivalent ZrBI5 octahedra. The Zr–B bond length is 2.34 Å. All Zr–I bond lengths are 2.89 Å. In the second Zr+2.67+ site, Zr+2.67+ is bonded to one B3- and five I1- atoms to form distorted ZrBI5 octahedra that share corners with two equivalent CsI12 cuboctahedra, corners with two equivalent ZrBI5 octahedra, an edgeedge with one CsI12 cuboctahedra, edges with two equivalent ZrBI5 octahedra, and edges with two equivalent ZrBI4 square pyramids. The corner-sharing octahedra tilt angles range from 0–45°. The Zr–B bond length is 2.42 Å. There are a spread of Zr–I bond distances ranging from 2.88–3.25 Å. B3- is bonded in an octahedral geometry to six Zr+2.67+ atoms. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to one Cs1+ and two Zr+2.67+ atoms. In the second I1- site, I1- is bonded in a distorted bent 150 degrees geometry to two equivalent Zr+2.67+ atoms. In the third I1- site, I1- is bonded in a 2-coordinate geometry to one Cs1+ and two Zr+2.67+ atoms. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to one Cs1+ and two equivalent Zr+2.67+ atoms. In the fifth I1- site, I1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Zr+2.67+ atoms.
DOI: 10.17188/1276244
title: Materials Data on KNa(BH4)2 by Materials Project

description: NaK(BH4)2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. K1+ is bonded in a 12-coordinate geometry to twelve H+0.50+ atoms. There are a spread of K–H bond distances ranging from 2.72–2.92 Å. Na1+ is bonded in a 9-coordinate geometry to nine H+0.50+ atoms. There are three shorter (2.45 Å) and six longer (2.48 Å) Na–H bond lengths. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. All B–H bond lengths are 1.23 Å. In the second B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There is one shorter (1.22 Å) and three longer (1.23 Å) B–H bond length. There are four inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to three equivalent K1+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to three equivalent K1+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to two equivalent Na1+ and one B3- atom. In the fourth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to two equivalent K1+, one Na1+, and one B3- atom.
DOI: 10.17188/1276245
title: Materials Data on Ba3(PSe4)2 by Materials Project

description: Ba3(PSe4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.34–3.85 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.40–3.82 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.38–3.71 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of P–Se bond distances ranging from 2.22–2.24 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four Se2- atoms. There are three shorter (2.23 Å) and one longer (2.24 Å) P–Se bond lengths. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to three Ba2+ and one P5+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to four Ba2+ and one P5+ atom. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to three Ba2+ and one P5+ atom. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Ba2+ and one P5+ atom. In the fifth Se2- site, Se2- is bonded in a 1-coordinate geometry to three equivalent Ba2+ and one P5+ atom. In the sixth Se2- site, Se2- is bonded in a 1-coordinate geometry to three Ba2+ and one P5+ atom. In the seventh Se2- site, Se2- is bonded in a 1-coordinate geometry to four Ba2+ and one P5+ atom. In the eighth Se2- site, Se2- is bonded in a 1-coordinate geometry to three Ba2+ and one P5+ atom.
DOI: 10.17188/1276246
title: Materials Data on Sr14Al8Ge3 by Materials Project

description: Sr14Al8Ge3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are seven inequivalent Sr sites. In the first Sr site, Sr is bonded in a 5-coordinate geometry to two Al and three equivalent Ge atoms. There are one shorter (3.43 Å) and one longer (3.44 Å) Sr–Al bond lengths. There are a spread of Sr–Ge bond distances ranging from 3.29–3.35 Å. In the second Sr site, Sr is bonded in a 5-coordinate geometry to three Al and two equivalent Ge atoms. There are a spread of Sr–Al bond distances ranging from 3.50–3.59 Å. There are one shorter (3.29 Å) and one longer (3.73 Å) Sr–Ge bond lengths. In the third Sr site, Sr is bonded to three Al and one Ge atom to form distorted SrAl3Ge tetrahedra that share a cornercorner with one SrGe6 octahedra and corners with two equivalent SrAl3Ge tetrahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Sr–Al bond distances ranging from 3.32–3.57 Å. The Sr–Ge bond length is 3.42 Å. In the fourth Sr site, Sr is bonded in a 6-coordinate geometry to five Al and one Ge atom. There are a spread of Sr–Al bond distances ranging from 3.36–3.55 Å. The Sr–Ge bond length is 3.28 Å. In the fifth Sr site, Sr is bonded in a 6-coordinate geometry to three equivalent Al and three equivalent Ge atoms. All Sr–Al bond lengths are 3.47 Å. All Sr–Ge bond lengths are 3.32 Å. In the sixth Sr site, Sr is bonded in a 12-coordinate geometry to six equivalent Al atoms. All Sr–Al bond lengths are 3.74 Å. In the seventh Sr site, Sr is bonded to six equivalent Ge atoms to form distorted corner-sharing SrGe6 octahedra. All Sr–Ge bond lengths are 3.54 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 9-coordinate geometry to five Sr and three Al atoms. There are two shorter (2.70 Å) and one longer (2.73 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 9-coordinate geometry to six Sr and three Al atoms. There are two shorter (2.70 Å) and one longer (2.73 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 9-coordinate geometry to six Sr and three equivalent Al atoms. In the fourth Al site, Al is bonded in a 9-coordinate geometry to six Sr and three equivalent Al atoms. Ge is bonded in a 9-coordinate geometry to nine Sr atoms.
DOI: 10.17188/1276247
title: Materials Data on RbYbBr3 by Materials Project

description: RbYbBr3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.49–3.86 Å. Yb2+ is bonded to six Br1- atoms to form corner-sharing YbBr6 octahedra. The corner-sharing octahedra tilt angles range from 24–28°. There are two shorter (2.89 Å) and four longer (2.90 Å) Yb–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to three equivalent Rb1+ and two equivalent Yb2+ atoms. In the second Br1- site, Br1- is bonded to two equivalent Rb1+ and two equivalent Yb2+ atoms to form distorted corner-sharing BrRb2Yb2 tetrahedra.
DOI: 10.17188/1276249
title: Materials Data on Ba(NiP2)2 by Materials Project

description: Ba(NiP2)2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to sixteen P1- atoms. There are a spread of Ba–P bond distances ranging from 3.31–3.72 Å. Ni1+ is bonded to four P1- atoms to form edge-sharing NiP4 tetrahedra. There are two shorter (2.22 Å) and two longer (2.25 Å) Ni–P bond lengths. There are two inequivalent P1- sites. In the first P1- site, P1- is bonded in a 2-coordinate geometry to four equivalent Ba2+ and two equivalent Ni1+ atoms. In the second P1- site, P1- is bonded in a 2-coordinate geometry to four equivalent Ba2+ and two equivalent Ni1+ atoms.
DOI: 10.17188/1276250
title: Materials Data on LaAl4 (SG:44) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1276251
title: Materials Data on TiCl3 by Materials Project

description: TiCl3 is Chromium trichloride-like structured and crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two TiCl3 sheets oriented in the (0, 0, 1) direction. Ti3+ is bonded to six Cl1- atoms to form edge-sharing TiCl6 octahedra. There are a spread of Ti–Cl bond distances ranging from 2.40–2.47 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Ti3+ atoms. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Ti3+ atoms. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Ti3+ atoms.