cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1736426
title: Materials Data on K6Na2Pt(WO6)6 by Materials Project

description: K6Na2Pt(WO6)6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K is bonded in a 6-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.74–3.22 Å. Na is bonded in a 4-coordinate geometry to three equivalent O atoms. All Na–O bond lengths are 2.45 Å. W is bonded to six O atoms to form distorted WO6 octahedra that share an edgeedge with one PtO6 octahedra and edges with two equivalent WO6 octahedra. There are a spread of W–O bond distances ranging from 1.82–2.18 Å. Pt is bonded to six equivalent O atoms to form PtO6 octahedra that share edges with six equivalent WO6 octahedra. All Pt–O bond lengths are 2.04 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to two equivalent K and two equivalent O atoms. Both O–O bond lengths are 1.46 Å. In the second O site, O is bonded in a see-saw-like geometry to one K, one Na, and two equivalent O atoms. In the third O site, O is bonded in a water-like geometry to two equivalent W atoms. In the fourth O site, O is bonded to one K, two equivalent W, and one Pt atom to form a mixture of distorted corner and edge-sharing OKPtW2 trigonal pyramids. In the fifth O site, O is bonded in a 3-coordinate geometry to two equivalent K and one W atom.
DOI: 10.17188/1736427
title: Materials Data on TaSnRh by Materials Project

description: TaRhSn is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ta is bonded to four equivalent Rh and six equivalent Sn atoms to form a mixture of distorted face and corner-sharing TaSn6Rh4 tetrahedra. All Ta–Rh bond lengths are 2.69 Å. All Ta–Sn bond lengths are 3.10 Å. Rh is bonded in a body-centered cubic geometry to four equivalent Ta and four equivalent Sn atoms. All Rh–Sn bond lengths are 2.69 Å. Sn is bonded in a 4-coordinate geometry to six equivalent Ta and four equivalent Rh atoms.
DOI: 10.17188/1736428
title: Materials Data on La2(Ga3Ru)3 by Materials Project

description: La2(RuGa3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. La is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of La–Ga bond distances ranging from 3.12–3.21 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Ru–Ga bond distances ranging from 2.62–2.70 Å. In the second Ru site, Ru is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Ru–Ga bond distances ranging from 2.62–2.69 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent La, two equivalent Ru, and six Ga atoms. There are two shorter (2.73 Å) and four longer (2.81 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 3-coordinate geometry to three equivalent La, three Ru, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.79–3.00 Å. In the third Ga site, Ga is bonded in a 3-coordinate geometry to two equivalent La, three Ru, and five Ga atoms. There are one shorter (2.69 Å) and two longer (2.93 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent La, two equivalent Ru, and six Ga atoms. The Ga–Ga bond length is 2.71 Å.
DOI: 10.17188/1736429
title: Materials Data on CoN6(ClO)2 by Materials Project

description: (CoCl2)2(N2)5(NO2)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of twenty ammonia molecules; four cobaltchloride molecules; and four hydroxylamine, n-hydroxy- molecules.
DOI: 10.17188/1736430
title: Materials Data on Li3Cr2(PO4)3 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: 10.17188/1736432
title: Materials Data on Cs2LiMoCl6 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: 10.17188/1736434
title: Materials Data on MoC4IO4 by Materials Project

description: MoI(CO)4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of sixteen formaldehyde molecules and two MoI clusters. In one of the MoI clusters, Mo6+ is bonded in a distorted water-like geometry to two equivalent I1- atoms. There are one shorter (2.89 Å) and one longer (2.90 Å) Mo–I bond lengths. I1- is bonded in a 4-coordinate geometry to two equivalent Mo6+ atoms. In one of the MoI clusters, Mo6+ is bonded in a distorted water-like geometry to two equivalent I1- atoms. Both Mo–I bond lengths are 2.89 Å. I1- is bonded in a 2-coordinate geometry to two equivalent Mo6+ atoms.
DOI: 10.17188/1736435
title: Materials Data on LaU3C8 by Materials Project

description: U3LaC8 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. U+4.33+ is bonded to six C2- atoms to form UC6 octahedra that share corners with eight equivalent UC6 octahedra, corners with two equivalent CU3C tetrahedra, and edges with four equivalent LaC12 cuboctahedra. The corner-sharing octahedra tilt angles range from 68–71°. There are a spread of U–C bond distances ranging from 2.28–2.43 Å. La3+ is bonded to twelve equivalent C2- atoms to form LaC12 cuboctahedra that share edges with six equivalent LaC12 cuboctahedra and edges with twelve equivalent UC6 octahedra. There are six shorter (2.76 Å) and six longer (2.93 Å) La–C bond lengths. There are two inequivalent C2- sites. In the first C2- site, C2- is bonded in a 5-coordinate geometry to two equivalent U+4.33+, two equivalent La3+, and one C2- atom. The C–C bond length is 1.37 Å. In the second C2- site, C2- is bonded to three equivalent U+4.33+ and one C2- atom to form CU3C tetrahedra that share corners with three equivalent UC6 octahedra and corners with three equivalent CU3C tetrahedra. The corner-sharing octahedral tilt angles are 70°. The C–C bond length is 1.44 Å.
DOI: 10.17188/1736436
title: Materials Data on Rb2YInCl6 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: 10.17188/1736437
title: Materials Data on MnP2O7 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: 10.17188/1736438
title: Materials Data on Na2TlHg by Materials Project

description: Na2HgTl crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to four equivalent Tl atoms to form distorted corner-sharing NaTl4 tetrahedra. All Na–Tl bond lengths are 3.28 Å. In the second Na site, Na is bonded to four equivalent Hg atoms to form distorted corner-sharing NaHg4 tetrahedra. All Na–Hg bond lengths are 3.28 Å. Hg is bonded in a body-centered cubic geometry to four equivalent Na and four equivalent Tl atoms. All Hg–Tl bond lengths are 3.28 Å. Tl is bonded in a body-centered cubic geometry to four equivalent Na and four equivalent Hg atoms.
DOI: 10.17188/1736439
title: Materials Data on Nd3Tm by Materials Project

description: TmNd3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tm is bonded to twelve equivalent Nd atoms to form TmNd12 cuboctahedra that share corners with six equivalent TmNd12 cuboctahedra, corners with twelve equivalent NdNd8Tm4 cuboctahedra, edges with eighteen equivalent NdNd8Tm4 cuboctahedra, faces with eight equivalent TmNd12 cuboctahedra, and faces with twelve equivalent NdNd8Tm4 cuboctahedra. There are six shorter (3.64 Å) and six longer (3.66 Å) Tm–Nd bond lengths. Nd is bonded to four equivalent Tm and eight equivalent Nd atoms to form NdNd8Tm4 cuboctahedra that share corners with four equivalent TmNd12 cuboctahedra, corners with fourteen equivalent NdNd8Tm4 cuboctahedra, edges with six equivalent TmNd12 cuboctahedra, edges with twelve equivalent NdNd8Tm4 cuboctahedra, faces with four equivalent TmNd12 cuboctahedra, and faces with sixteen equivalent NdNd8Tm4 cuboctahedra. There are a spread of Nd–Nd bond distances ranging from 3.63–3.69 Å.
DOI: 10.17188/1736440
title: Materials Data on CrSn4Au by Materials Project

description: CrAuSn4 crystallizes in the tetragonal P4/mcc space group. The structure is three-dimensional. Cr is bonded in a 10-coordinate geometry to two equivalent Cr and eight equivalent Sn atoms. Both Cr–Cr bond lengths are 2.80 Å. All Cr–Sn bond lengths are 2.77 Å. Au is bonded to two equivalent Au and four equivalent Sn atoms to form distorted corner-sharing AuSn4Au2 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Au–Au bond lengths are 2.80 Å. All Au–Sn bond lengths are 2.82 Å. Sn is bonded in a 1-coordinate geometry to two equivalent Cr and one Au atom.
DOI: 10.17188/1736441
title: Materials Data on Ge3Mo5N9 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: 10.17188/1736442
title: Materials Data on Ba6Na2Cr2Ru2O17 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: 10.17188/1736444
title: Materials Data on CsSmO3 by Materials Project

description: CsSmO3 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 SmO6 octahedra. All Cs–O bond lengths are 3.29 Å. Sm is bonded to six equivalent O atoms to form SmO6 octahedra that share corners with six equivalent SmO6 octahedra and faces with eight equivalent CsO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sm–O bond lengths are 2.33 Å. O is bonded in a distorted linear geometry to four equivalent Cs and two equivalent Sm atoms.
DOI: 10.17188/1736445
title: Materials Data on Mn12O5F19 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: 10.17188/1736447
title: Materials Data on CeAlCo4 by Materials Project

description: CeCo4Al crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ce is bonded in a 2-coordinate geometry to fourteen Co and four equivalent Al atoms. There are a spread of Ce–Co bond distances ranging from 2.62–3.19 Å. All Ce–Al bond lengths are 3.21 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 1-coordinate geometry to three equivalent Ce, six Co, and two equivalent Al atoms. There are four shorter (2.43 Å) and two longer (2.68 Å) Co–Co bond lengths. Both Co–Al bond lengths are 2.60 Å. In the second Co site, Co is bonded to four equivalent Ce, six Co, and two equivalent Al atoms to form distorted CoCe4Al2Co6 cuboctahedra that share corners with four equivalent AlCe4Co8 cuboctahedra, corners with twelve equivalent CoCe4Al2Co6 cuboctahedra, edges with four equivalent AlCe4Co8 cuboctahedra, edges with six equivalent CoCe4Al2Co6 cuboctahedra, faces with four equivalent AlCe4Co8 cuboctahedra, and faces with six equivalent CoCe4Al2Co6 cuboctahedra. Both Co–Co bond lengths are 2.49 Å. Both Co–Al bond lengths are 2.46 Å. Al is bonded to four equivalent Ce and eight Co atoms to form distorted AlCe4Co8 cuboctahedra that share corners with eight equivalent CoCe4Al2Co6 cuboctahedra, corners with eight equivalent AlCe4Co8 cuboctahedra, edges with two equivalent AlCe4Co8 cuboctahedra, edges with eight equivalent CoCe4Al2Co6 cuboctahedra, faces with two equivalent AlCe4Co8 cuboctahedra, and faces with eight equivalent CoCe4Al2Co6 cuboctahedra.
DOI: 10.17188/1736448
title: Materials Data on P3H10N3O8 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: 10.17188/1736449
title: Materials Data on NaIn(NF3)2 by Materials Project

description: NaInF6N2 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight ammonia molecules and one NaInF6 framework. In the NaInF6 framework, Na1+ is bonded to six equivalent F1- atoms to form NaF6 octahedra that share corners with six equivalent InF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Na–F bond lengths are 2.25 Å. In3+ is bonded to six equivalent F1- atoms to form InF6 octahedra that share corners with six equivalent NaF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All In–F bond lengths are 2.10 Å. F1- is bonded in a linear geometry to one Na1+ and one In3+ atom.
DOI: 10.17188/1736450
title: Materials Data on GaH8N2OF5 by Materials Project

description: GaN2H8OF5 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two GaN2H8OF5 sheets oriented in the (0, 0, 1) direction. Ga3+ is bonded in an octahedral geometry to one O2- and five F1- atoms. The Ga–O bond length is 2.01 Å. There are a spread of Ga–F bond distances ranging from 1.90–1.96 Å. There are two inequivalent N2- sites. In the first N2- site, N2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. There are a spread of N–H bond distances ranging from 1.05–1.07 Å. In the second N2- site, N2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. There is two shorter (1.05 Å) and one longer (1.08 Å) N–H bond length. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the second H1+ site, H1+ is bonded in a distorted linear geometry to one O2- and one F1- atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.59 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fifth H1+ site, H1+ is bonded in a distorted linear geometry to one N2- and one F1- atom. The H–F bond length is 1.52 Å. In the sixth H1+ site, H1+ is bonded in a linear geometry to one N2- and one F1- atom. The H–F bond length is 1.51 Å. In the seventh H1+ site, H1+ is bonded in a distorted single-bond geometry to one N2- and one F1- atom. The H–F bond length is 1.62 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.68 Å. O2- is bonded in a distorted water-like geometry to one Ga3+ and two H1+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Ga3+ and two H1+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Ga3+ and one H1+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Ga3+ and one H1+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Ga3+ atom. In the fifth F1- site, F1- is bonded in a water-like geometry to one Ga3+ and one H1+ atom.
DOI: 10.17188/1736451
title: Materials Data on Li2Mn2(PO4)3 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: 10.17188/1736452
title: Materials Data on Hg3Rh by Materials Project

description: RhHg3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Rh is bonded to twelve equivalent Hg atoms to form RhHg12 cuboctahedra that share corners with six equivalent RhHg12 cuboctahedra, corners with twelve equivalent HgHg8Rh4 cuboctahedra, edges with eighteen equivalent HgHg8Rh4 cuboctahedra, faces with eight equivalent RhHg12 cuboctahedra, and faces with twelve equivalent HgHg8Rh4 cuboctahedra. There are six shorter (3.01 Å) and six longer (3.05 Å) Rh–Hg bond lengths. Hg is bonded to four equivalent Rh and eight equivalent Hg atoms to form distorted HgHg8Rh4 cuboctahedra that share corners with four equivalent RhHg12 cuboctahedra, corners with fourteen equivalent HgHg8Rh4 cuboctahedra, edges with six equivalent RhHg12 cuboctahedra, edges with twelve equivalent HgHg8Rh4 cuboctahedra, faces with four equivalent RhHg12 cuboctahedra, and faces with sixteen equivalent HgHg8Rh4 cuboctahedra. There are a spread of Hg–Hg bond distances ranging from 2.93–3.10 Å.
DOI: 10.17188/1736453
title: Materials Data on Ca2CoO3 by Materials Project

description: Ca2CoO3 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one Ca2CoO3 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to five O2- atoms to form CaO5 square pyramids that share corners with five CaO5 square pyramids, edges with four equivalent CoO6 octahedra, and edges with four equivalent CaO5 square pyramids. There are a spread of Ca–O bond distances ranging from 2.26–2.31 Å. In the second Ca2+ site, Ca2+ is bonded to five O2- atoms to form CaO5 square pyramids that share corners with five CaO5 square pyramids, edges with four equivalent CoO6 octahedra, and edges with four equivalent CaO5 square pyramids. There are a spread of Ca–O bond distances ranging from 2.26–2.31 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent CoO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with eight CaO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Co–O bond distances ranging from 2.21–2.41 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ca2+ and one Co2+ atom to form OCa4Co square pyramids that share corners with five OCa4Co square pyramids, edges with four equivalent OCa2Co4 octahedra, and edges with four equivalent OCa4Co square pyramids. In the second O2- site, O2- is bonded to two Ca2+ and four equivalent Co2+ atoms to form OCa2Co4 octahedra that share corners with four equivalent OCa2Co4 octahedra, edges with four equivalent OCa2Co4 octahedra, and edges with eight OCa4Co square pyramids. The corner-sharing octahedra tilt angles range from 0–5°. In the third O2- site, O2- is bonded to four equivalent Ca2+ and one Co2+ atom to form OCa4Co square pyramids that share corners with five OCa4Co square pyramids, edges with four equivalent OCa2Co4 octahedra, and edges with four equivalent OCa4Co square pyramids.
DOI: 10.17188/1736455
title: Materials Data on NaHg3 by Materials Project

description: NaHg3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na is bonded in a body-centered cubic geometry to fourteen Hg atoms. There are eight shorter (3.24 Å) and six longer (3.74 Å) Na–Hg bond lengths. There are two inequivalent Hg sites. In the first Hg site, Hg is bonded to four equivalent Na and four equivalent Hg atoms to form a mixture of distorted edge, face, and corner-sharing HgNa4Hg4 tetrahedra. All Hg–Hg bond lengths are 3.24 Å. In the second Hg site, Hg is bonded in a distorted body-centered cubic geometry to six equivalent Na and eight equivalent Hg atoms.
DOI: 10.17188/1736456
title: Materials Data on CoP2(H8O5)2 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: 10.17188/1736457
title: Materials Data on YCdBiO4 by Materials Project

description: CdBiYO4 is Aluminum carbonitride-derived structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Y3+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.14–2.92 Å. Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.28–2.62 Å. Bi3+ is bonded to five O2- atoms to form distorted corner-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.10–2.51 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Cd2+ and two equivalent Bi3+ atoms to form OCd2Bi2 tetrahedra that share corners with eight OCd2Bi2 tetrahedra and edges with two equivalent OY2CdBi tetrahedra. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Y3+, two equivalent Cd2+, and one Bi3+ atom. In the third O2- site, O2- is bonded to two equivalent Y3+, one Cd2+, and one Bi3+ atom to form a mixture of distorted edge and corner-sharing OY2CdBi tetrahedra.
DOI: 10.17188/1736458
title: Materials Data on CaMnFeGe2 by Materials Project

description: CaMnFeGe2 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to four equivalent Fe and eight equivalent Ge atoms. All Ca–Fe bond lengths are 3.40 Å. All Ca–Ge bond lengths are 3.09 Å. Mn is bonded to four equivalent Fe and four equivalent Ge atoms to form a mixture of distorted face and corner-sharing MnFe4Ge4 tetrahedra. All Mn–Fe bond lengths are 2.78 Å. All Mn–Ge bond lengths are 2.43 Å. Fe is bonded in a 12-coordinate geometry to four equivalent Ca, four equivalent Mn, and four equivalent Ge atoms. All Fe–Ge bond lengths are 2.43 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Ca, two equivalent Mn, two equivalent Fe, and one Ge atom. The Ge–Ge bond length is 2.70 Å.
DOI: 10.17188/1736460
title: Materials Data on Li4FeO3F 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: 10.17188/1736461
title: Materials Data on Li2RhAu by Materials Project

description: Li2RhAu crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Li2RhAu ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to one Rh and one Au atom. The Li–Rh bond length is 2.48 Å. The Li–Au bond length is 2.48 Å. Rh is bonded in a linear geometry to two equivalent Li atoms. Au is bonded in a linear geometry to two equivalent Li atoms.