cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1204598
title: Materials Data on PrAl3Ni2 by Materials Project

description: PrNi2Al3 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Pr is bonded in a 6-coordinate geometry to six equivalent Ni and twelve equivalent Al atoms. All Pr–Ni bond lengths are 3.10 Å. All Pr–Al bond lengths are 3.35 Å. Ni is bonded in a 9-coordinate geometry to three equivalent Pr and six equivalent Al atoms. All Ni–Al bond lengths are 2.54 Å. Al is bonded to four equivalent Pr and four equivalent Ni atoms to form a mixture of distorted face, edge, and corner-sharing AlPr4Ni4 cuboctahedra.
DOI: 10.17188/1204599
title: Materials Data on ThAl3Ni2 by Materials Project

description: ThNi2Al3 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Th is bonded in a distorted hexagonal planar geometry to six equivalent Ni and twelve equivalent Al atoms. All Th–Ni bond lengths are 3.07 Å. All Th–Al bond lengths are 3.35 Å. Ni is bonded in a 9-coordinate geometry to three equivalent Th and six equivalent Al atoms. All Ni–Al bond lengths are 2.55 Å. Al is bonded in a 12-coordinate geometry to four equivalent Th and four equivalent Ni atoms.
DOI: 10.17188/1204600
title: Materials Data on ZrAl5Ni2 by Materials Project

description: ZrNi2Al5 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Zr is bonded to twelve Al atoms to form ZrAl12 cuboctahedra that share corners with four equivalent ZrAl12 cuboctahedra, faces with four equivalent ZrAl12 cuboctahedra, and faces with four equivalent AlZr4Al8 cuboctahedra. There are four shorter (2.84 Å) and eight longer (2.95 Å) Zr–Al bond lengths. Ni is bonded in a body-centered cubic geometry to eight equivalent Al atoms. There are four shorter (2.42 Å) and four longer (2.60 Å) Ni–Al bond lengths. There are four inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Zr and eight Al atoms to form distorted AlZr4Al8 cuboctahedra that share corners with four equivalent AlZr4Al8 cuboctahedra, faces with four equivalent ZrAl12 cuboctahedra, and faces with four equivalent AlZr4Al8 cuboctahedra. All Al–Al bond lengths are 2.95 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Zr, four equivalent Ni, and two equivalent Al atoms. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Zr, four equivalent Ni, and two equivalent Al atoms. There are two shorter (2.42 Å) and two longer (2.60 Å) Al–Ni bond lengths. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Zr, four equivalent Ni, and two equivalent Al atoms. There are two shorter (2.42 Å) and two longer (2.60 Å) Al–Ni bond lengths.
DOI: 10.17188/1204601
title: Materials Data on H4C7O by Materials Project

description: (CH)2C5H2O crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two 2,3-dimethyl-5,6-bis(methylene)-1,4-benzoquinone molecules and eight methane molecules.
DOI: 10.17188/1204602
title: Materials Data on BaSi23 by Materials Project

description: BaSi23 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Ba is bonded in a 8-coordinate geometry to twenty Si atoms. There are eight shorter (3.29 Å) and twelve longer (3.40 Å) Ba–Si bond lengths. There are three inequivalent Si sites. In the first Si site, Si is bonded in a distorted pentagonal planar geometry to one Ba and four Si atoms. There are one shorter (2.32 Å) and three longer (2.40 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a tetrahedral geometry to four equivalent Si atoms. All Si–Si bond lengths are 2.39 Å. In the third Si site, Si is bonded in a 5-coordinate geometry to one Ba and four Si atoms. The Si–Si bond length is 2.40 Å.
DOI: 10.17188/1204603
title: Materials Data on Ba3Si23 by Materials Project

description: Ba3Si23 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 12-coordinate geometry to twenty-four Si atoms. There are a spread of Ba–Si bond distances ranging from 3.50–3.95 Å. In the second Ba site, Ba is bonded in a 12-coordinate geometry to twenty-four Si atoms. There are a spread of Ba–Si bond distances ranging from 3.50–3.95 Å. There are ten inequivalent Si sites. In the first Si site, Si is bonded in a 6-coordinate geometry to three equivalent Ba and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.36–2.49 Å. In the second Si site, Si is bonded to four Ba and four Si atoms to form distorted SiBa4Si4 tetrahedra that share corners with twenty-two SiBa4Si4 tetrahedra, edges with two equivalent SiBa4Si4 tetrahedra, and faces with eight SiBa3Si4 tetrahedra. All Si–Si bond lengths are 2.42 Å. In the third Si site, Si is bonded to four equivalent Ba and four equivalent Si atoms to form distorted SiBa4Si4 tetrahedra that share corners with twenty-four SiBa4Si4 tetrahedra and faces with eight equivalent SiBa3Si4 tetrahedra. All Si–Si bond lengths are 2.42 Å. In the fourth Si site, Si is bonded in a distorted body-centered cubic geometry to four equivalent Ba and four equivalent Si atoms. In the fifth Si site, Si is bonded to three Ba and four Si atoms to form SiBa3Si4 tetrahedra that share corners with nineteen SiBa4Si4 tetrahedra, edges with three SiBa3Si4 tetrahedra, and faces with four SiBa4Si4 tetrahedra. There are one shorter (2.35 Å) and three longer (2.36 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded to three Ba and four Si atoms to form SiBa3Si4 tetrahedra that share corners with twenty-one SiBa4Si4 tetrahedra, edges with three SiBa3Si4 tetrahedra, and faces with three SiBa4Si4 tetrahedra. The Si–Ba bond length is 3.83 Å. There are one shorter (2.35 Å) and two longer (2.36 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded in a 6-coordinate geometry to three equivalent Ba and four Si atoms. In the eighth Si site, Si is bonded in a 6-coordinate geometry to three Ba and four Si atoms. The Si–Ba bond length is 3.95 Å. The Si–Si bond length is 2.49 Å. In the ninth Si site, Si is bonded in a 6-coordinate geometry to three Ba and four Si atoms. The Si–Si bond length is 2.49 Å. In the tenth Si site, Si is bonded in a 6-coordinate geometry to three Ba and four Si atoms. The Si–Si bond length is 2.49 Å.
DOI: 10.17188/1204604
title: Materials Data on Ga2Te4O11 by Materials Project

description: Ga2Te4O11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded in a trigonal bipyramidal geometry to five O2- atoms. There are a spread of Ga–O bond distances ranging from 1.89–2.16 Å. In the second Ga3+ site, Ga3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Ga–O bond distances ranging from 1.87–1.90 Å. There are four inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is one shorter (1.91 Å) and two longer (1.92 Å) Te–O bond length. In the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.21 Å. In the third Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–1.93 Å. In the fourth Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.36 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ga3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Te4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ga3+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ga3+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ga3+ and two Te4+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Te4+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ga3+ and one Te4+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ga3+ and one Te4+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one Te4+ atom.
DOI: 10.17188/1204605
title: Materials Data on K5(DyI4)3 by Materials Project

description: K5(DyI4)3 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to seven I atoms. There are a spread of K–I bond distances ranging from 3.56–3.69 Å. In the second K site, K is bonded to six equivalent I atoms to form distorted KI6 pentagonal pyramids that share corners with six equivalent DyI6 octahedra and faces with two equivalent KI6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 70°. All K–I bond lengths are 3.64 Å. Dy is bonded to six I atoms to form DyI6 octahedra that share corners with four equivalent KI6 pentagonal pyramids and edges with two equivalent DyI6 octahedra. There are a spread of Dy–I bond distances ranging from 3.08–3.13 Å. There are three inequivalent I sites. In the first I site, I is bonded in a rectangular see-saw-like geometry to two equivalent K and two equivalent Dy atoms. In the second I site, I is bonded to four K and one Dy atom to form a mixture of distorted corner and edge-sharing IK4Dy trigonal bipyramids. In the third I site, I is bonded in a 3-coordinate geometry to one K and two equivalent Dy atoms.
DOI: 10.17188/1204606
title: Materials Data on Tl4SnTe3 by Materials Project

description: Tl4SnTe3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Tl1+ is bonded in a 5-coordinate geometry to five Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.19–3.60 Å. Sn2+ is bonded to six Te2- atoms to form corner-sharing SnTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–39°. There are four shorter (3.32 Å) and two longer (3.37 Å) Sn–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 10-coordinate geometry to eight equivalent Tl1+ and two equivalent Sn2+ atoms. In the second Te2- site, Te2- is bonded in a 8-coordinate geometry to six equivalent Tl1+ and two equivalent Sn2+ atoms.
DOI: 10.17188/1204607
title: Materials Data on UMo13P9 by Materials Project

description: UMo13P9 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. U is bonded to six equivalent Mo and six equivalent P atoms to form distorted face-sharing UMo6P6 cuboctahedra. All U–Mo bond lengths are 3.12 Å. All U–P bond lengths are 2.91 Å. There are four inequivalent Mo sites. In the first Mo site, Mo is bonded in a 5-coordinate geometry to five P atoms. There are four shorter (2.46 Å) and one longer (2.72 Å) Mo–P bond lengths. In the second Mo site, Mo is bonded in a 6-coordinate geometry to two equivalent U and four P atoms. There are two shorter (2.41 Å) and two longer (2.53 Å) Mo–P bond lengths. In the third Mo site, Mo is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Mo–P bond distances ranging from 2.42–2.71 Å. In the fourth Mo site, Mo is bonded in a 6-coordinate geometry to six equivalent P atoms. All Mo–P bond lengths are 2.47 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 8-coordinate geometry to two equivalent U and six Mo atoms. In the second P site, P is bonded in a 8-coordinate geometry to eight Mo atoms. In the third P site, P is bonded in a 7-coordinate geometry to seven Mo atoms.
DOI: 10.17188/1204610
title: Materials Data on Pr4Se3O4 by Materials Project

description: Pr4Se3O4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Pr+3.50+ sites. In the first Pr+3.50+ site, Pr+3.50+ is bonded in a 4-coordinate geometry to four Se2- and four O2- atoms. There are two shorter (3.19 Å) and two longer (3.35 Å) Pr–Se bond lengths. There are a spread of Pr–O bond distances ranging from 2.38–2.42 Å. In the second Pr+3.50+ site, Pr+3.50+ is bonded in a 4-coordinate geometry to four equivalent Se2- and four O2- atoms. All Pr–Se bond lengths are 3.20 Å. There are two shorter (2.38 Å) and two longer (2.41 Å) Pr–O bond lengths. In the third Pr+3.50+ site, Pr+3.50+ is bonded in a 6-coordinate geometry to two equivalent Se2- and four O2- atoms. Both Pr–Se bond lengths are 3.19 Å. There are two shorter (2.34 Å) and two longer (2.38 Å) Pr–O bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to four Pr+3.50+ and one Se2- atom. The Se–Se bond length is 2.54 Å. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to six Pr+3.50+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pr+3.50+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the second O2- site, O2- is bonded to four Pr+3.50+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the third O2- site, O2- is bonded to four Pr+3.50+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra.
DOI: 10.17188/1204611
title: Materials Data on HoCuP2 by Materials Project

description: HoCuP2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ho3+ is bonded in a 8-coordinate geometry to eight P2- atoms. There are four shorter (2.84 Å) and four longer (2.91 Å) Ho–P bond lengths. Cu1+ is bonded to four equivalent P2- atoms to form a mixture of edge and corner-sharing CuP4 tetrahedra. All Cu–P bond lengths are 2.40 Å. There are two inequivalent P2- sites. In the first P2- site, P2- is bonded in a 8-coordinate geometry to four equivalent Ho3+ and four equivalent P2- atoms. All P–P bond lengths are 2.62 Å. In the second P2- site, P2- is bonded in a 8-coordinate geometry to four equivalent Ho3+ and four equivalent Cu1+ atoms.
DOI: 10.17188/1204612
title: Materials Data on ErCuP2 by Materials Project

description: ErCuP2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Er3+ is bonded in a 8-coordinate geometry to eight P2- atoms. There are a spread of Er–P bond distances ranging from 2.82–2.99 Å. Cu1+ is bonded to four equivalent P2- atoms to form a mixture of edge and corner-sharing CuP4 tetrahedra. There are a spread of Cu–P bond distances ranging from 2.40–2.42 Å. There are two inequivalent P2- sites. In the first P2- site, P2- is bonded in a 6-coordinate geometry to four equivalent Er3+ and two equivalent P2- atoms. Both P–P bond lengths are 2.37 Å. In the second P2- site, P2- is bonded in a 8-coordinate geometry to four equivalent Er3+ and four equivalent Cu1+ atoms.
DOI: 10.17188/1204613
title: Materials Data on K3ErCl6 by Materials Project

description: K3ErCl6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.14–3.71 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.04–3.62 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.24–3.50 Å. There are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in an octahedral geometry to six Cl1- atoms. There are four shorter (2.61 Å) and two longer (2.66 Å) Er–Cl bond lengths. In the second Er3+ site, Er3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Er–Cl bond distances ranging from 2.62–2.65 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Er3+ atom. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three K1+ and one Er3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted see-saw-like geometry to three K1+ and one Er3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Er3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four K1+ and one Er3+ atom. In the sixth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Er3+ atom.
DOI: 10.17188/1204615
title: Materials Data on BaNbO3 by Materials Project

description: BaNbO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight equivalent NbO6 octahedra. All Ba–O bond lengths are 2.94 Å. Nb4+ is bonded to six equivalent O2- atoms to form NbO6 octahedra that share corners with six equivalent NbO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Nb–O bond lengths are 2.08 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Nb4+ atoms.
DOI: 10.17188/1204616
title: Materials Data on Bi2CO5 by Materials Project

description: Bi2O2CO3 crystallizes in the orthorhombic Imm2 space group. The structure is two-dimensional and consists of two Bi2O2CO3 sheets oriented in the (0, 0, 1) direction. C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.29 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are two shorter (2.32 Å) and six longer (2.54 Å) Bi–O bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.23 Å) and two longer (2.48 Å) Bi–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one C4+ and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the fourth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra.
DOI: 10.17188/1204617
title: Materials Data on Sc6AgTe2 by Materials Project

description: Sc6AgTe2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are six inequivalent Sc sites. In the first Sc site, Sc is bonded in a 1-coordinate geometry to one Ag and one Te atom. The Sc–Ag bond length is 3.21 Å. The Sc–Te bond length is 2.98 Å. In the second Sc site, Sc is bonded in a 4-coordinate geometry to four Te atoms. There are two shorter (2.96 Å) and two longer (2.98 Å) Sc–Te bond lengths. In the third Sc site, Sc is bonded to three equivalent Ag and two equivalent Te atoms to form distorted ScAg3Te2 trigonal bipyramids that share corners with two equivalent ScAg2Te3 square pyramids, edges with three equivalent ScAg2Te3 square pyramids, and edges with four equivalent ScAg3Te2 trigonal bipyramids. There are two shorter (2.90 Å) and one longer (3.02 Å) Sc–Ag bond lengths. Both Sc–Te bond lengths are 3.00 Å. In the fourth Sc site, Sc is bonded in a 3-coordinate geometry to two equivalent Ag and one Te atom. Both Sc–Ag bond lengths are 2.86 Å. The Sc–Te bond length is 3.00 Å. In the fifth Sc site, Sc is bonded to two equivalent Ag and three Te atoms to form distorted ScAg2Te3 square pyramids that share corners with two equivalent ScAg3Te2 trigonal bipyramids, edges with two equivalent ScAg2Te3 square pyramids, and edges with three equivalent ScAg3Te2 trigonal bipyramids. Both Sc–Ag bond lengths are 2.85 Å. There are one shorter (2.93 Å) and two longer (2.97 Å) Sc–Te bond lengths. In the sixth Sc site, Sc is bonded in a 4-coordinate geometry to one Ag and four Te atoms. The Sc–Ag bond length is 3.37 Å. There are a spread of Sc–Te bond distances ranging from 2.94–3.15 Å. Ag is bonded in a 9-coordinate geometry to nine Sc atoms. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 8-coordinate geometry to eight Sc atoms. In the second Te site, Te is bonded to seven Sc atoms to form distorted edge-sharing TeSc7 pentagonal bipyramids.
DOI: 10.17188/1204618
title: Materials Data on CsClO4 by Materials Project

description: CsClO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Cs–O bond distances ranging from 3.24–3.69 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to three equivalent Cs and one Cl atom. The O–Cl bond length is 1.46 Å. In the second O site, O is bonded in a distorted single-bond geometry to three equivalent Cs and one Cl atom. The O–Cl bond length is 1.47 Å. In the third O site, O is bonded in a distorted single-bond geometry to three equivalent Cs and one Cl atom. The O–Cl bond length is 1.46 Å. Cl is bonded in a tetrahedral geometry to four O atoms.
DOI: 10.17188/1204619
title: Materials Data on La3GaBr3 by Materials Project

description: La3Br3Ga crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. La is bonded to two equivalent Ga and four equivalent Br atoms to form a mixture of corner and edge-sharing LaGa2Br4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both La–Ga bond lengths are 3.07 Å. All La–Br bond lengths are 3.07 Å. Ga is bonded to six equivalent La atoms to form corner-sharing GaLa6 octahedra. The corner-sharing octahedral tilt angles are 0°. Br is bonded in a square co-planar geometry to four equivalent La atoms.
DOI: 10.17188/1204620
title: Materials Data on YCuP2 by Materials Project

description: YCuP2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight P2- atoms. There are four shorter (2.86 Å) and four longer (2.93 Å) Y–P bond lengths. Cu1+ is bonded to four equivalent P2- atoms to form a mixture of edge and corner-sharing CuP4 tetrahedra. All Cu–P bond lengths are 2.40 Å. There are two inequivalent P2- sites. In the first P2- site, P2- is bonded in a 8-coordinate geometry to four equivalent Y3+ and four equivalent Cu1+ atoms. In the second P2- site, P2- is bonded in a 8-coordinate geometry to four equivalent Y3+ and four equivalent P2- atoms. All P–P bond lengths are 2.64 Å.
DOI: 10.17188/1204621
title: Materials Data on LiBH4 by Materials Project

description: LiBH4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five H+0.50+ atoms. There are a spread of Li–H bond distances ranging from 1.98–2.14 Å. B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There is three shorter (1.22 Å) and one longer (1.23 Å) B–H bond length. There are three inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a 1-coordinate geometry to one Li1+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a water-like geometry to one Li1+ and one B3- atom.