cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1279007
title: Materials Data on LiNd2Tl(MoO4)4 by Materials Project

description: LiNd2Tl(MoO4)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.06–2.65 Å. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.57 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.76–1.87 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.76–1.86 Å. Tl1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Tl–O bond distances ranging from 2.80–3.28 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Nd3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one Mo6+, and one Tl1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Nd3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Nd3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nd3+, one Mo6+, and one Tl1+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+, one Mo6+, and one Tl1+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one Mo6+, and one Tl1+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+, one Mo6+, and one Tl1+ atom.
DOI: 10.17188/1279024
title: Materials Data on Ni6Mo2P3 by Materials Project

description: Mo2Ni6P3 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Mo is bonded in a 12-coordinate geometry to two equivalent Mo, nine Ni, and four P atoms. Both Mo–Mo bond lengths are 3.05 Å. There are a spread of Mo–Ni bond distances ranging from 2.74–3.07 Å. There are a spread of Mo–P bond distances ranging from 2.45–2.52 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a 3-coordinate geometry to two equivalent Mo and three P atoms. There are one shorter (2.17 Å) and two longer (2.28 Å) Ni–P bond lengths. In the second Ni site, Ni is bonded to four equivalent Mo and four P atoms to form distorted face-sharing NiMo4P4 tetrahedra. There are two shorter (2.23 Å) and two longer (2.32 Å) Ni–P bond lengths. In the third Ni site, Ni is bonded in a distorted water-like geometry to four equivalent Mo and two equivalent P atoms. Both Ni–P bond lengths are 2.26 Å. In the fourth Ni site, Ni is bonded in a 1-coordinate geometry to two equivalent Mo and five P atoms. There are one shorter (2.29 Å) and four longer (2.56 Å) Ni–P bond lengths. There are two inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to three equivalent Mo and six Ni atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Mo and seven Ni atoms.
DOI: 10.17188/1279025
title: Materials Data on La3Cu4(P2O)2 by Materials Project

description: La(CuP)4(LaO)2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two La(CuP)4 sheets oriented in the (0, 0, 1) direction and two LaO sheets oriented in the (0, 0, 1) direction. In each La(CuP)4 sheet, La3+ is bonded to eight equivalent P3- atoms to form LaP8 hexagonal bipyramids that share corners with sixteen equivalent CuP4 tetrahedra, edges with four equivalent LaP8 hexagonal bipyramids, edges with eight equivalent CuP4 tetrahedra, and faces with four equivalent LaP8 hexagonal bipyramids. All La–P bond lengths are 3.08 Å. Cu+1.75+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with four equivalent LaP8 hexagonal bipyramids, corners with four equivalent CuP4 tetrahedra, edges with two equivalent LaP8 hexagonal bipyramids, and edges with four equivalent CuP4 tetrahedra. There are two shorter (2.35 Å) and two longer (2.47 Å) Cu–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to four equivalent La3+, four equivalent Cu+1.75+, and one P3- atom. The P–P bond length is 2.26 Å. In the second P3- site, P3- is bonded in a 4-coordinate geometry to four equivalent Cu+1.75+ atoms. In each LaO sheet, La3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All La–O bond lengths are 2.37 Å. O2- is bonded to four equivalent La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra.
DOI: 10.17188/1279026
title: Materials Data on Ba3Pb5 by Materials Project

description: Ba3Pb5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 9-coordinate geometry to nine Pb atoms. There are a spread of Ba–Pb bond distances ranging from 3.57–3.97 Å. In the second Ba site, Ba is bonded in a 10-coordinate geometry to ten Pb atoms. There are a spread of Ba–Pb bond distances ranging from 3.67–3.92 Å. There are three inequivalent Pb sites. In the first Pb site, Pb is bonded in a 9-coordinate geometry to six Ba and three Pb atoms. All Pb–Pb bond lengths are 3.23 Å. In the second Pb site, Pb is bonded in a 6-coordinate geometry to six Ba and three Pb atoms. The Pb–Pb bond length is 3.35 Å. In the third Pb site, Pb is bonded in a 5-coordinate geometry to five Ba and four Pb atoms.
DOI: 10.17188/1279027
title: Materials Data on Pb4SeBr6 by Materials Project

description: Pb4SeBr6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to one Se2- and six Br1- atoms. The Pb–Se bond length is 2.88 Å. There are a spread of Pb–Br bond distances ranging from 3.08–3.64 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Pb–Br bond distances ranging from 3.07–3.61 Å. In the third Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to two equivalent Se2- and two Br1- atoms. Both Pb–Se bond lengths are 2.87 Å. There are one shorter (3.06 Å) and one longer (3.09 Å) Pb–Br bond lengths. In the fourth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Pb–Br bond distances ranging from 3.10–3.40 Å. Se2- is bonded in a 3-coordinate geometry to three Pb2+ atoms. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to five Pb2+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to four Pb2+ atoms. In the third Br1- site, Br1- is bonded in a 2-coordinate geometry to three Pb2+ atoms. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Pb2+ atoms. In the fifth Br1- site, Br1- is bonded to four Pb2+ atoms to form distorted corner-sharing BrPb4 tetrahedra. In the sixth Br1- site, Br1- is bonded to four Pb2+ atoms to form distorted corner-sharing BrPb4 tetrahedra.
DOI: 10.17188/1279028
title: Materials Data on NaClO3 by Materials Project

description: NaClO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na is bonded in a 3-coordinate geometry to five O and two equivalent Cl atoms. There are a spread of Na–O bond distances ranging from 2.25–3.01 Å. There are one shorter (2.95 Å) and one longer (3.27 Å) Na–Cl bond lengths. There are three inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to two equivalent Na and one O atom. The O–O bond length is 1.26 Å. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one O atom. In the third O site, O is bonded in a trigonal planar geometry to two equivalent Na and one Cl atom. The O–Cl bond length is 1.64 Å. Cl is bonded in a 3-coordinate geometry to two equivalent Na and one O atom.
DOI: 10.17188/1279029
title: Materials Data on In3Ir by Materials Project

description: In3Ir crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Ir is bonded in a 8-coordinate geometry to eight In atoms. There are a spread of Ir–In bond distances ranging from 2.69–2.82 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 1-coordinate geometry to three equivalent Ir atoms. In the second In site, In is bonded in a linear geometry to two equivalent Ir atoms.
DOI: 10.17188/1279031
title: Materials Data on Ba3Y(BO3)3 by Materials Project

description: Ba3Y(BO3)3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are six shorter (2.80 Å) and three longer (3.04 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.00 Å. In the third Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are six shorter (2.81 Å) and three longer (2.95 Å) Ba–O bond lengths. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–2.96 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in an octahedral geometry to six O2- atoms. All Y–O bond lengths are 2.27 Å. In the second Y3+ site, Y3+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.24 Å) and three longer (2.29 Å) Y–O bond lengths. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.40 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Y3+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+, one Y3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+, one Y3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Y3+, and one B3+ atom.
DOI: 10.17188/1279032
title: Materials Data on EuCrO4 (SG:141) 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: 10.17188/1279033
title: Materials Data on La3Ga4Cl by Materials Project

description: La3Ga4Cl crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 2-coordinate geometry to eight equivalent Ga and two equivalent Cl atoms. There are a spread of La–Ga bond distances ranging from 3.23–3.45 Å. Both La–Cl bond lengths are 3.10 Å. In the second La site, La is bonded in a distorted linear geometry to eight equivalent Ga and two equivalent Cl atoms. All La–Ga bond lengths are 3.23 Å. Both La–Cl bond lengths are 2.86 Å. Ga is bonded in a 9-coordinate geometry to six La and three equivalent Ga atoms. There are two shorter (2.64 Å) and one longer (2.76 Å) Ga–Ga bond lengths. Cl is bonded to six La atoms to form corner-sharing ClLa6 octahedra. The corner-sharing octahedra tilt angles range from 0–39°.
DOI: 10.17188/1279034
title: Materials Data on Sr2CuCO5 by Materials Project

description: Sr2CuCO5 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–2.96 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.61 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.84 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.85 Å. Cu2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.97 Å) and two longer (1.98 Å) Cu–O bond length. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to four Sr2+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+ and one C4+ atom. In the fourth O2- site, O2- is bonded to four Sr2+ and two equivalent Cu2+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fifth O2- site, O2- is bonded to four Sr2+ and two equivalent Cu2+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1279035
title: Materials Data on LiVTeO5 by Materials Project

description: LiVTeO5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share corners with three equivalent VO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.18 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent LiO4 trigonal pyramids. There are a spread of V–O bond distances ranging from 1.66–1.88 Å. Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.81–2.00 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one Te4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one V5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V5+, and one Te4+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one Te4+ atom.
DOI: 10.17188/1279036
title: Materials Data on KMnRu by Materials Project

description: KMnRu is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. K is bonded to six equivalent Mn and four equivalent Ru atoms to form a mixture of distorted corner and face-sharing KMn6Ru4 tetrahedra. All K–Mn bond lengths are 3.27 Å. All K–Ru bond lengths are 2.83 Å. Mn is bonded in a 4-coordinate geometry to six equivalent K and four equivalent Ru atoms. All Mn–Ru bond lengths are 2.83 Å. Ru is bonded in a body-centered cubic geometry to four equivalent K and four equivalent Mn atoms.
DOI: 10.17188/1279037
title: Materials Data on InSiIr by Materials Project

description: IrInSi is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ir3+ is bonded to six equivalent Si4- atoms to form distorted IrSi6 octahedra that share corners with six equivalent IrSi6 octahedra, corners with twelve equivalent InSi4 tetrahedra, edges with twelve equivalent IrSi6 octahedra, and faces with four equivalent InSi4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. All Ir–Si bond lengths are 3.11 Å. In1+ is bonded to four equivalent Si4- atoms to form InSi4 tetrahedra that share corners with twelve equivalent IrSi6 octahedra, corners with twelve equivalent InSi4 tetrahedra, and faces with four equivalent IrSi6 octahedra. The corner-sharing octahedral tilt angles are 55°. All In–Si bond lengths are 2.69 Å. Si4- is bonded in a 4-coordinate geometry to six equivalent Ir3+ and four equivalent In1+ atoms.
DOI: 10.17188/1279038
title: Materials Data on FeNiMo by Materials Project

description: NiFeMo is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mo is bonded to four equivalent Fe and six equivalent Ni atoms to form a mixture of distorted face and corner-sharing MoFe4Ni6 tetrahedra. All Mo–Fe bond lengths are 2.42 Å. All Mo–Ni bond lengths are 2.79 Å. Fe is bonded in a body-centered cubic geometry to four equivalent Mo and four equivalent Ni atoms. All Fe–Ni bond lengths are 2.42 Å. Ni is bonded in a 10-coordinate geometry to six equivalent Mo and four equivalent Fe atoms.
DOI: 10.17188/1279039
title: Materials Data on AsSeBr by Materials Project

description: BrSeAs is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. As3+ is bonded to four equivalent Se2- atoms to form AsSe4 tetrahedra that share corners with four equivalent BrSe4 tetrahedra, corners with twelve equivalent AsSe4 tetrahedra, and edges with six equivalent BrSe4 tetrahedra. All As–Se bond lengths are 2.96 Å. Se2- is bonded in a body-centered cubic geometry to four equivalent As3+ and four equivalent Br1- atoms. All Se–Br bond lengths are 2.96 Å. Br1- is bonded to four equivalent Se2- atoms to form BrSe4 tetrahedra that share corners with four equivalent AsSe4 tetrahedra, corners with twelve equivalent BrSe4 tetrahedra, and edges with six equivalent AsSe4 tetrahedra.
DOI: 10.17188/1279040
title: Materials Data on TaFeSb by Materials Project

description: TaFeSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ta is bonded in a body-centered cubic geometry to four equivalent Fe and four equivalent Sb atoms. All Ta–Fe bond lengths are 2.68 Å. All Ta–Sb bond lengths are 2.68 Å. Fe is bonded to four equivalent Ta and six equivalent Sb atoms to form distorted FeTa4Sb6 tetrahedra that share corners with four equivalent SbTa4Fe6 tetrahedra, corners with six equivalent FeTa4Sb6 tetrahedra, edges with six equivalent SbTa4Fe6 tetrahedra, and faces with twelve equivalent FeTa4Sb6 tetrahedra. All Fe–Sb bond lengths are 3.09 Å. Sb is bonded to four equivalent Ta and six equivalent Fe atoms to form distorted SbTa4Fe6 tetrahedra that share corners with four equivalent FeTa4Sb6 tetrahedra, corners with six equivalent SbTa4Fe6 tetrahedra, edges with six equivalent FeTa4Sb6 tetrahedra, and faces with twelve equivalent SbTa4Fe6 tetrahedra.
DOI: 10.17188/1279041
title: Materials Data on LiIrRh by Materials Project

description: LiIrRh is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to four equivalent Ir and four equivalent Rh atoms. All Li–Ir bond lengths are 2.39 Å. All Li–Rh bond lengths are 2.39 Å. Ir is bonded to four equivalent Li atoms to form IrLi4 tetrahedra that share corners with four equivalent RhLi4 tetrahedra, corners with twelve equivalent IrLi4 tetrahedra, and edges with six equivalent RhLi4 tetrahedra. Rh is bonded to four equivalent Li atoms to form RhLi4 tetrahedra that share corners with four equivalent IrLi4 tetrahedra, corners with twelve equivalent RhLi4 tetrahedra, and edges with six equivalent IrLi4 tetrahedra.
DOI: 10.17188/1279042
title: Materials Data on ZnFePb by Materials Project

description: FeZnPb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Fe is bonded to four equivalent Pb atoms to form distorted FePb4 tetrahedra that share corners with four equivalent ZnPb4 tetrahedra, corners with twelve equivalent FePb4 tetrahedra, and edges with six equivalent ZnPb4 tetrahedra. All Fe–Pb bond lengths are 2.69 Å. Zn is bonded to four equivalent Pb atoms to form distorted ZnPb4 tetrahedra that share corners with four equivalent FePb4 tetrahedra, corners with twelve equivalent ZnPb4 tetrahedra, and edges with six equivalent FePb4 tetrahedra. All Zn–Pb bond lengths are 2.69 Å. Pb is bonded in a body-centered cubic geometry to four equivalent Fe and four equivalent Zn atoms.
DOI: 10.17188/1279043
title: Materials Data on KFeP by Materials Project

description: KFeP is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. K1+ is bonded in a 4-coordinate geometry to four equivalent Fe2+ and six equivalent P3- atoms. All K–Fe bond lengths are 2.77 Å. All K–P bond lengths are 3.20 Å. Fe2+ is bonded in a body-centered cubic geometry to four equivalent K1+ and four equivalent P3- atoms. All Fe–P bond lengths are 2.77 Å. P3- is bonded in a 10-coordinate geometry to six equivalent K1+ and four equivalent Fe2+ atoms.
DOI: 10.17188/1279044
title: Materials Data on SrCrW2 by Materials Project

description: SrW2Cr is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr is bonded in a body-centered cubic geometry to eight equivalent W atoms. All Sr–W bond lengths are 2.84 Å. W is bonded in a body-centered cubic geometry to four equivalent Sr and four equivalent Cr atoms. All W–Cr bond lengths are 2.84 Å. Cr is bonded in a distorted body-centered cubic geometry to eight equivalent W atoms.
DOI: 10.17188/1279045
title: Materials Data on MnTcOs by Materials Project

description: TcMnOs is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Tc3- is bonded in a body-centered cubic geometry to four equivalent Mn2+ and four equivalent Os1+ atoms. All Tc–Mn bond lengths are 2.53 Å. All Tc–Os bond lengths are 2.53 Å. Mn2+ is bonded to four equivalent Tc3- atoms to form MnTc4 tetrahedra that share corners with four equivalent OsTc4 tetrahedra, corners with twelve equivalent MnTc4 tetrahedra, and edges with six equivalent OsTc4 tetrahedra. Os1+ is bonded to four equivalent Tc3- atoms to form OsTc4 tetrahedra that share corners with four equivalent MnTc4 tetrahedra, corners with twelve equivalent OsTc4 tetrahedra, and edges with six equivalent MnTc4 tetrahedra.
DOI: 10.17188/1279046
title: Materials Data on LaGeOs by Materials Project

description: LaOsGe is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. La is bonded in a body-centered cubic geometry to four equivalent Os and four equivalent Ge atoms. All La–Os bond lengths are 2.92 Å. All La–Ge bond lengths are 2.92 Å. Os is bonded to four equivalent La atoms to form OsLa4 tetrahedra that share corners with four equivalent GeLa4 tetrahedra, corners with twelve equivalent OsLa4 tetrahedra, and edges with six equivalent GeLa4 tetrahedra. Ge is bonded to four equivalent La atoms to form GeLa4 tetrahedra that share corners with four equivalent OsLa4 tetrahedra, corners with twelve equivalent GeLa4 tetrahedra, and edges with six equivalent OsLa4 tetrahedra.