cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1736578
title: Materials Data on Ba2IBrF2 by Materials Project

description: Ba2IBrF2 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to four equivalent I1-, one Br1-, and four equivalent F1- atoms. All Ba–I bond lengths are 3.59 Å. The Ba–Br bond length is 3.89 Å. All Ba–F bond lengths are 2.70 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to one I1-, four equivalent Br1-, and four equivalent F1- atoms. The Ba–I bond length is 3.65 Å. All Ba–Br bond lengths are 3.50 Å. All Ba–F bond lengths are 2.73 Å. I1- is bonded in a 5-coordinate geometry to five Ba2+, four equivalent Br1-, and four equivalent F1- atoms. All I–Br bond lengths are 4.06 Å. All I–F bond lengths are 3.70 Å. Br1- is bonded in a 4-coordinate geometry to five Ba2+, four equivalent I1-, and four equivalent F1- atoms. All Br–F bond lengths are 3.55 Å. F1- is bonded to four Ba2+, two equivalent I1-, and two equivalent Br1- atoms to form a mixture of edge and face-sharing FBa4I2Br2 tetrahedra.
DOI: 10.17188/1736579
title: Materials Data on Li4Ni3SbO8 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: 10.17188/1736580
title: Materials Data on CsSrO3 by Materials Project

description: CsSrO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs is bonded to twelve equivalent O atoms to form CsO12 cuboctahedra that share corners with twelve equivalent CsO12 cuboctahedra, faces with six equivalent CsO12 cuboctahedra, and faces with eight equivalent SrO6 octahedra. All Cs–O bond lengths are 3.49 Å. Sr is bonded to six equivalent O atoms to form SrO6 octahedra that share corners with six equivalent SrO6 octahedra and faces with eight equivalent CsO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sr–O bond lengths are 2.46 Å. O is bonded in a distorted linear geometry to four equivalent Cs and two equivalent Sr atoms.
DOI: 10.17188/1736583
title: Materials Data on Lu3Sc by Materials Project

description: Lu3Sc is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Lu is bonded to eight equivalent Lu and four equivalent Sc atoms to form LuLu8Sc4 cuboctahedra that share corners with four equivalent ScLu12 cuboctahedra, corners with fourteen equivalent LuLu8Sc4 cuboctahedra, edges with six equivalent ScLu12 cuboctahedra, edges with twelve equivalent LuLu8Sc4 cuboctahedra, faces with four equivalent ScLu12 cuboctahedra, and faces with sixteen equivalent LuLu8Sc4 cuboctahedra. There are a spread of Lu–Lu bond distances ranging from 3.38–3.51 Å. There are two shorter (3.36 Å) and two longer (3.47 Å) Lu–Sc bond lengths. Sc is bonded to twelve equivalent Lu atoms to form ScLu12 cuboctahedra that share corners with six equivalent ScLu12 cuboctahedra, corners with twelve equivalent LuLu8Sc4 cuboctahedra, edges with eighteen equivalent LuLu8Sc4 cuboctahedra, faces with eight equivalent ScLu12 cuboctahedra, and faces with twelve equivalent LuLu8Sc4 cuboctahedra.
DOI: 10.17188/1736584
title: Materials Data on Sr2La(FeO3)3 by Materials Project

description: Sr2La(FeO3)3 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with three equivalent LaO12 cuboctahedra, corners with nine equivalent SrO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, faces with three equivalent LaO12 cuboctahedra, and faces with eight FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.77–2.81 Å. La is bonded to twelve O atoms to form LaO12 cuboctahedra that share corners with six equivalent SrO12 cuboctahedra, corners with six equivalent LaO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, and faces with eight FeO6 octahedra. There are six shorter (2.72 Å) and six longer (2.77 Å) La–O bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six equivalent O atoms to form FeO6 octahedra that share corners with six equivalent FeO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. All Fe–O bond lengths are 1.96 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, faces with three equivalent LaO12 cuboctahedra, and faces with five equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There is three shorter (1.95 Å) and three longer (1.96 Å) Fe–O bond length. There are two inequivalent O sites. In the first O site, O is bonded to three equivalent Sr, one La, and two Fe atoms to form a mixture of distorted corner, edge, and face-sharing OSr3LaFe2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the second O site, O is bonded in a distorted linear geometry to two equivalent Sr, two equivalent La, and two equivalent Fe atoms.
DOI: 10.17188/1736585
title: Materials Data on MgSb by Materials Project

description: MgSb is Tetraauricupride structured and crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Mg2+ is bonded in a body-centered cubic geometry to eight equivalent Sb2- atoms. There are a spread of Mg–Sb bond distances ranging from 3.20–3.24 Å. Sb2- is bonded in a 8-coordinate geometry to eight equivalent Mg2+ and two equivalent Sb2- atoms. Both Sb–Sb bond lengths are 3.13 Å.
DOI: 10.17188/1736587
title: Materials Data on Lu2SeO2 by Materials Project

description: Lu2SeO2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Lu3+ is bonded in a 4-coordinate geometry to three equivalent Se2- and four equivalent O2- atoms. All Lu–Se bond lengths are 2.92 Å. There are one shorter (2.23 Å) and three longer (2.24 Å) Lu–O bond lengths. Se2- is bonded to six equivalent Lu3+ atoms to form distorted SeLu6 octahedra that share corners with twelve equivalent OLu4 tetrahedra, edges with six equivalent SeLu6 octahedra, and edges with six equivalent OLu4 tetrahedra. O2- is bonded to four equivalent Lu3+ atoms to form OLu4 tetrahedra that share corners with six equivalent SeLu6 octahedra, corners with six equivalent OLu4 tetrahedra, edges with three equivalent SeLu6 octahedra, and edges with three equivalent OLu4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–48°.
DOI: 10.17188/1736588
title: Materials Data on LiBH4 by Materials Project

description: LiBH4 is Iron carbide-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Li1+ is bonded in a 12-coordinate geometry to twelve equivalent H+0.50+ atoms. All Li–H bond lengths are 2.37 Å. B3- is bonded in a tetrahedral geometry to four equivalent H+0.50+ atoms. All B–H bond lengths are 1.22 Å. H+0.50+ is bonded in a single-bond geometry to three equivalent Li1+ and one B3- atom.
DOI: 10.17188/1736589
title: Materials Data on Tb5Ga3 by Materials Project

description: Tb5Ga3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded to six Ga atoms to form distorted TbGa6 octahedra that share corners with six equivalent TbGa6 octahedra, corners with sixteen equivalent TbGa5 trigonal bipyramids, and faces with eight equivalent TbGa5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–54°. There are four shorter (3.06 Å) and two longer (3.54 Å) Tb–Ga bond lengths. In the second Tb site, Tb is bonded to five Ga atoms to form distorted TbGa5 trigonal bipyramids that share corners with four equivalent TbGa6 octahedra, corners with twelve equivalent TbGa5 trigonal bipyramids, edges with seven equivalent TbGa5 trigonal bipyramids, faces with two equivalent TbGa6 octahedra, and a faceface with one TbGa5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 43–63°. There are a spread of Tb–Ga bond distances ranging from 3.08–3.21 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to ten Tb atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to eight Tb and one Ga atom. The Ga–Ga bond length is 2.65 Å.
DOI: 10.17188/1736590
title: Materials Data on CeSe2 by Materials Project

description: CeSe2 crystallizes in the trigonal P-31m space group. The structure is three-dimensional. Ce4+ is bonded to four Se2- atoms to form distorted corner-sharing CeSe4 trigonal pyramids. There are a spread of Ce–Se bond distances ranging from 2.70–2.83 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a linear geometry to two equivalent Ce4+ atoms. In the second Se2- site, Se2- is bonded in a linear geometry to two equivalent Ce4+ atoms. In the third Se2- site, Se2- is bonded in a linear geometry to two equivalent Ce4+ atoms.
DOI: 10.17188/1736591
title: Materials Data on Na2LiPrCl6 by Materials Project

description: (Na)2LiPrCl6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight sodium molecules and one LiPrCl6 framework. In the LiPrCl6 framework, Li1+ is bonded to six equivalent Cl1- atoms to form LiCl6 octahedra that share corners with six equivalent PrCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Li–Cl bond lengths are 2.53 Å. Pr3+ is bonded to six equivalent Cl1- atoms to form PrCl6 octahedra that share corners with six equivalent LiCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Pr–Cl bond lengths are 2.73 Å. Cl1- is bonded in a linear geometry to one Li1+ and one Pr3+ atom.
DOI: 10.17188/1736592
title: Materials Data on Ga(W3O10)4 by Materials Project

description: Ga(W3O10)4 is Tungsten structured and crystallizes in the cubic I-43m space group. The structure is zero-dimensional and consists of two Ga(W3O10)4 clusters. W is bonded in a 6-coordinate geometry to six O atoms. There are a spread of W–O bond distances ranging from 1.73–2.32 Å. Ga is bonded in a tetrahedral geometry to four equivalent O atoms. All Ga–O bond lengths are 1.83 Å. There are four inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two equivalent W atoms. In the second O site, O is bonded in a single-bond geometry to one W atom. In the third O site, O is bonded in a distorted single-bond geometry to three equivalent W and one Ga atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two equivalent W atoms.
DOI: 10.17188/1736594
title: Materials Data on LaB5IO11 by Materials Project

description: LaB5O9O2I crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four O2I clusters and two LaB5O9 sheets oriented in the (0, 1, 0) direction. In each O2I cluster, there are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.85 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one I5+ atom. The O–I bond length is 1.83 Å. I5+ is bonded in a distorted water-like geometry to two O2- atoms. In each LaB5O9 sheet, La2+ is bonded in a 1-coordinate geometry to one O2- atom. The La–O bond length is 2.17 Å. There are five 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 1.37–1.39 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.52 Å. In the third 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 1.35–1.39 Å. In the fourth 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 1.35–1.40 Å. In the fifth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.52 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La2+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms.
DOI: 10.17188/1736595
title: Materials Data on V6O7F5 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: 10.17188/1736596
title: Materials Data on Tm2(Al3Ir)3 by Materials Project

description: Tm2(IrAl3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tm is bonded in a 11-coordinate geometry to six Ir and eleven Al atoms. There are a spread of Tm–Ir bond distances ranging from 3.41–3.45 Å. There are a spread of Tm–Al bond distances ranging from 3.03–3.13 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to four equivalent Tm and eight Al atoms. There are a spread of Ir–Al bond distances ranging from 2.55–2.62 Å. In the second Ir site, Ir is bonded in a 8-coordinate geometry to four equivalent Tm and eight Al atoms. There are a spread of Ir–Al bond distances ranging from 2.54–2.61 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to two equivalent Tm and two equivalent Ir atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Tm and three Ir atoms. In the third Al site, Al is bonded in a 3-coordinate geometry to two equivalent Tm and three Ir atoms. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Tm and two equivalent Ir atoms.
DOI: 10.17188/1736597
title: Materials Data on Zr5AlPb3 by Materials Project

description: Zr5AlPb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to six equivalent Pb atoms. All Zr–Pb bond lengths are 3.13 Å. In the second Zr site, Zr is bonded to two equivalent Al and five equivalent Pb atoms to form a mixture of distorted corner, edge, and face-sharing ZrAl2Pb5 pentagonal bipyramids. Both Zr–Al bond lengths are 2.79 Å. There are a spread of Zr–Pb bond distances ranging from 3.04–3.18 Å. Al is bonded to six equivalent Zr atoms to form distorted face-sharing AlZr6 octahedra. Pb is bonded in a 9-coordinate geometry to nine Zr atoms.
DOI: 10.17188/1736598
title: Materials Data on Mo(NO4)2 by Materials Project

description: MoO2(NO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two MoO2(NO3)2 ribbons oriented in the (0, 1, 0) direction. Mo6+ is bonded to seven O2- atoms to form distorted corner-sharing MoO7 pentagonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.71–2.24 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.20–1.32 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.20–1.32 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Mo6+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted L-shaped geometry to one Mo6+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a distorted L-shaped geometry to one Mo6+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a distorted L-shaped geometry to one Mo6+ and one N5+ atom. In the eighth O2- site, O2- is bonded in a distorted L-shaped geometry to one Mo6+ and one N5+ atom.
DOI: 10.17188/1736599
title: Materials Data on RbPuO3 by Materials Project

description: RbPuO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent O2- atoms to form RbO12 cuboctahedra that share corners with twelve equivalent RbO12 cuboctahedra, faces with six equivalent RbO12 cuboctahedra, and faces with eight equivalent PuO6 octahedra. All Rb–O bond lengths are 3.05 Å. Pu5+ is bonded to six equivalent O2- atoms to form PuO6 octahedra that share corners with six equivalent PuO6 octahedra and faces with eight equivalent RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pu–O bond lengths are 2.16 Å. O2- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent Pu5+ atoms.
DOI: 10.17188/1736602
title: Materials Data on BAu by Materials Project

description: BAu is Wurtzite structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Au3+ is bonded to four equivalent B3- atoms to form corner-sharing AuB4 tetrahedra. There are three shorter (2.17 Å) and one longer (2.19 Å) Au–B bond lengths. B3- is bonded to four equivalent Au3+ atoms to form corner-sharing BAu4 tetrahedra.
DOI: 10.17188/1736603
title: Materials Data on TbMg(BO2)5 by Materials Project

description: MgTb(BO2)5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.08–2.37 Å. Tb3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Tb–O bond distances ranging from 2.29–2.98 Å. There are five inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.49 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.50 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.38 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.51 Å. In the fifth 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 1.35–1.40 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Tb3+ and two B3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Tb3+, and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Tb3+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+, one Tb3+, and two B3+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Mg2+, one Tb3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Tb3+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tb3+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tb3+ and two B3+ atoms.
DOI: 10.17188/1736604
title: Materials Data on Sr2AgHg by Materials Project

description: Sr2AgHg crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Sr2AgHg ribbons oriented in the (0, 1, 0) direction. Sr is bonded in a linear geometry to one Ag and one Hg atom. The Sr–Ag bond length is 3.18 Å. The Sr–Hg bond length is 3.59 Å. Ag is bonded in a linear geometry to two equivalent Sr atoms. Hg is bonded in a linear geometry to two equivalent Sr atoms.
DOI: 10.17188/1736605
title: Materials Data on DyI6 by Materials Project

description: DyI4(I)2 crystallizes in the orthorhombic Cmmm space group. The structure is zero-dimensional and consists of four hydriodic acid molecules and two DyI4 clusters. In each DyI4 cluster, Dy is bonded in a square co-planar geometry to four equivalent I atoms. All Dy–I bond lengths are 2.90 Å. I is bonded in a single-bond geometry to one Dy atom.
DOI: 10.17188/1736607
title: Materials Data on BePNO4 by Materials Project

description: (BePO4)2N2 is Low Tridymite-derived structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional and consists of four ammonia molecules and one BePO4 framework. In the BePO4 framework, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. There is one shorter (1.60 Å) and three longer (1.62 Å) Be–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent BeO4 tetrahedra. There is one shorter (1.52 Å) and three longer (1.54 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Be2+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Be2+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Be2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Be2+ and one P5+ atom.
DOI: 10.17188/1736610
title: Materials Data on LiAlGa2 by Materials Project

description: LiGa2Al crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiGa2Al ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to two equivalent Ga atoms. Both Li–Ga bond lengths are 2.65 Å. Ga is bonded in a linear geometry to one Li and one Al atom. The Ga–Al bond length is 2.52 Å. Al is bonded in a linear geometry to two equivalent Ga atoms.
DOI: 10.17188/1736611
title: Materials Data on KCdN 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