cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1651662
title: Materials Data on TmMn6GaGe5 by Materials Project

description: TmMn6Ge5Ga1 crystallizes in the hexagonal P6mm space group. The structure is three-dimensional. Tm is bonded to one Ga and seven Ge atoms to form distorted TmGaGe7 hexagonal bipyramids that share a cornercorner with one GeTmMn6Ga hexagonal bipyramid and edges with six equivalent TmGaGe7 hexagonal bipyramids. The Tm–Ga bond length is 2.81 Å. There are one shorter (2.80 Å) and six longer (2.99 Å) Tm–Ge bond lengths. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 12-coordinate geometry to six Ge atoms. There are a spread of Mn–Ge bond distances ranging from 2.52–2.70 Å. In the second Mn site, Mn is bonded in a 12-coordinate geometry to two equivalent Ga and four Ge atoms. Both Mn–Ga bond lengths are 2.72 Å. There are two shorter (2.51 Å) and two longer (2.52 Å) Mn–Ge bond lengths. Ga is bonded in a 8-coordinate geometry to one Tm, six equivalent Mn, and one Ge atom. The Ga–Ge bond length is 2.51 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to three equivalent Tm and six Mn atoms. In the second Ge site, Ge is bonded in a 6-coordinate geometry to six Mn atoms. In the third Ge site, Ge is bonded to one Tm, six equivalent Mn, and one Ga atom to form distorted GeTmMn6Ga hexagonal bipyramids that share a cornercorner with one TmGaGe7 hexagonal bipyramid and corners with six equivalent GeTmMn6Ga hexagonal bipyramids.
DOI: 10.17188/1651663
title: Materials Data on Na2AgRuF6 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: 10.17188/1651664
title: Materials Data on Ti3VO8 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: 10.17188/1651665
title: Materials Data on LaCO4 by Materials Project

description: LaCO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. La is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of La–O bond distances ranging from 2.43–2.70 Å. C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.28 Å) and two longer (1.30 Å) C–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two equivalent La and one C atom. In the second O site, O is bonded in a single-bond geometry to three equivalent La and one C atom. In the third O site, O is bonded in a water-like geometry to two equivalent La atoms.
DOI: 10.17188/1651666
title: Materials Data on CeTmIn2 by Materials Project

description: TmCeIn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tm is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Tm–In bond lengths are 3.32 Å. Ce is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Ce–In bond lengths are 3.32 Å. In is bonded in a body-centered cubic geometry to four equivalent Tm and four equivalent Ce atoms.
DOI: 10.17188/1651667
title: Materials Data on Li2MnCu(PO4)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: 10.17188/1651668
title: Materials Data on Pr4CdPd by Materials Project

description: Pr4PdCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded in a 3-coordinate geometry to three equivalent Pd and three equivalent Cd atoms. All Pr–Pd bond lengths are 2.97 Å. All Pr–Cd bond lengths are 3.57 Å. In the second Pr site, Pr is bonded in a distorted bent 150 degrees geometry to two equivalent Pd and two equivalent Cd atoms. Both Pr–Pd bond lengths are 2.98 Å. Both Pr–Cd bond lengths are 3.63 Å. In the third Pr site, Pr is bonded in a 4-coordinate geometry to two equivalent Pd and two equivalent Cd atoms. Both Pr–Pd bond lengths are 3.68 Å. Both Pr–Cd bond lengths are 3.46 Å. Pd is bonded in a 6-coordinate geometry to nine Pr atoms. Cd is bonded to nine Pr and three equivalent Cd atoms to form a mixture of distorted corner and face-sharing CdPr9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.21 Å.
DOI: 10.17188/1651669
title: Materials Data on Li2VCo3O8 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: 10.17188/1651670
title: Materials Data on CuAs2H3OF13 by Materials Project

description: CuAs2H3OF13 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two CuAs2H3OF13 ribbons oriented in the (1, 0, 0) direction. Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent CuF6 octahedra and corners with four AsF6 octahedra. The corner-sharing octahedra tilt angles range from 42–44°. There are a spread of Cu–F bond distances ranging from 1.88–2.38 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to six F1- atoms to form AsF6 octahedra that share corners with two equivalent CuF6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of As–F bond distances ranging from 1.74–1.80 Å. In the second As5+ site, As5+ is bonded to six F1- atoms to form AsF6 octahedra that share corners with two equivalent CuF6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of As–F bond distances ranging from 1.74–1.84 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to one O2- and one F1- atom. The H–O bond length is 1.02 Å. The H–F bond length is 1.53 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Cu2+ and one As5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Cu2+ atoms. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to one As5+ and one H1+ atom. In the ninth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cu2+ and one As5+ atom.
DOI: 10.17188/1651671
title: Materials Data on Ho3Ge13Rh4 by Materials Project

description: Ho3Rh4Ge13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Ho is bonded in a 8-coordinate geometry to four equivalent Rh and twelve equivalent Ge atoms. All Ho–Rh bond lengths are 3.20 Å. There are eight shorter (3.14 Å) and four longer (3.23 Å) Ho–Ge bond lengths. Rh is bonded in a 6-coordinate geometry to three equivalent Ho and six equivalent Ge atoms. All Rh–Ge bond lengths are 2.50 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to three equivalent Ho, two equivalent Rh, and one Ge atom. The Ge–Ge bond length is 3.11 Å. In the second Ge site, Ge is bonded in a cuboctahedral geometry to twelve equivalent Ge atoms.
DOI: 10.17188/1651672
title: Materials Data on Gd2Fe17C by Materials Project

description: Gd2Fe17C crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Gd is bonded in a distorted single-bond geometry to fourteen Fe and one C atom. There are a spread of Gd–Fe bond distances ranging from 2.98–3.29 Å. The Gd–C bond length is 2.48 Å. There are seven inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Gd and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.38–2.69 Å. In the second Fe site, Fe is bonded in a single-bond geometry to seven Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.44–2.52 Å. The Fe–C bond length is 1.87 Å. In the third Fe site, Fe is bonded to three equivalent Gd and nine Fe atoms to form FeGd3Fe9 cuboctahedra that share corners with twelve FeGd3Fe9 cuboctahedra, corners with two equivalent CGd2Fe4 octahedra, edges with six FeGd3Fe9 cuboctahedra, faces with seven FeGd3Fe9 cuboctahedra, and a faceface with one CGd2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 65–70°. There are a spread of Fe–Fe bond distances ranging from 2.41–2.61 Å. In the fourth Fe site, Fe is bonded in a single-bond geometry to eight Fe and one C atom. There are two shorter (2.39 Å) and two longer (2.40 Å) Fe–Fe bond lengths. The Fe–C bond length is 1.86 Å. In the fifth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Gd and ten Fe atoms. There are one shorter (2.38 Å) and two longer (2.40 Å) Fe–Fe bond lengths. In the sixth Fe site, Fe is bonded to two equivalent Gd and ten Fe atoms to form FeGd2Fe10 cuboctahedra that share corners with eight FeGd3Fe9 cuboctahedra, corners with two equivalent CGd2Fe4 octahedra, edges with four equivalent FeGd3Fe9 cuboctahedra, and faces with eight FeGd3Fe9 cuboctahedra. The corner-sharing octahedral tilt angles are 46°. In the seventh Fe site, Fe is bonded to two equivalent Gd and ten Fe atoms to form distorted FeGd2Fe10 cuboctahedra that share corners with twelve FeGd3Fe9 cuboctahedra, edges with four equivalent FeGd3Fe9 cuboctahedra, faces with eight FeGd3Fe9 cuboctahedra, and faces with two equivalent CGd2Fe4 octahedra. C is bonded to two equivalent Gd and four Fe atoms to form CGd2Fe4 octahedra that share corners with ten FeGd2Fe10 cuboctahedra and faces with eight FeGd2Fe10 cuboctahedra.
DOI: 10.17188/1651673
title: Materials Data on Na2Sr3As4 by Materials Project

description: Na2Sr3As4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five As2- atoms to form distorted corner-sharing NaAs5 square pyramids. There are a spread of Na–As bond distances ranging from 2.96–3.38 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six As2- atoms. There are a spread of Na–As bond distances ranging from 3.08–3.25 Å. There are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven As2- atoms. There are a spread of Sr–As bond distances ranging from 3.23–3.78 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven As2- atoms. There are a spread of Sr–As bond distances ranging from 3.24–3.79 Å. In the third Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six As2- atoms. There are a spread of Sr–As bond distances ranging from 3.08–3.24 Å. There are four inequivalent As2- sites. In the first As2- site, As2- is bonded in a 8-coordinate geometry to three Na1+, four Sr2+, and one As2- atom. The As–As bond length is 2.54 Å. In the second As2- site, As2- is bonded in a 9-coordinate geometry to two Na1+, six Sr2+, and one As2- atom. The As–As bond length is 2.61 Å. In the third As2- site, As2- is bonded in a 9-coordinate geometry to three Na1+, five Sr2+, and one As2- atom. The As–As bond length is 2.57 Å. In the fourth As2- site, As2- is bonded in a 9-coordinate geometry to three Na1+, five Sr2+, and one As2- atom.
DOI: 10.17188/1651674
title: Materials Data on Na2NiSn by Materials Project

description: Na2NiSn crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to four equivalent Na, four equivalent Ni, and four equivalent Sn atoms to form NaNa4Ni4Sn4 cuboctahedra that share corners with twelve equivalent NaNa4Ni4Sn4 cuboctahedra, edges with eight equivalent NaNa4Ni4Sn4 cuboctahedra, edges with eight equivalent NiNa8Sn4 cuboctahedra, edges with eight equivalent SnNa8Ni4 cuboctahedra, faces with four equivalent NiNa8Sn4 cuboctahedra, faces with four equivalent SnNa8Ni4 cuboctahedra, and faces with ten NaNa4Ni4Sn4 cuboctahedra. All Na–Na bond lengths are 2.82 Å. All Na–Ni bond lengths are 3.34 Å. All Na–Sn bond lengths are 3.16 Å. In the second Na site, Na is bonded to four equivalent Na, four equivalent Ni, and four equivalent Sn atoms to form NaNa4Ni4Sn4 cuboctahedra that share corners with twelve equivalent NaNa4Ni4Sn4 cuboctahedra, edges with eight equivalent NaNa4Ni4Sn4 cuboctahedra, edges with eight equivalent NiNa8Sn4 cuboctahedra, edges with eight equivalent SnNa8Ni4 cuboctahedra, faces with four equivalent NiNa8Sn4 cuboctahedra, faces with four equivalent SnNa8Ni4 cuboctahedra, and faces with ten NaNa4Ni4Sn4 cuboctahedra. All Na–Ni bond lengths are 3.16 Å. All Na–Sn bond lengths are 3.34 Å. Ni is bonded to eight Na and four equivalent Sn atoms to form NiNa8Sn4 cuboctahedra that share corners with twelve equivalent NiNa8Sn4 cuboctahedra, edges with eight equivalent SnNa8Ni4 cuboctahedra, edges with sixteen NaNa4Ni4Sn4 cuboctahedra, faces with four equivalent SnNa8Ni4 cuboctahedra, faces with six equivalent NiNa8Sn4 cuboctahedra, and faces with eight NaNa4Ni4Sn4 cuboctahedra. All Ni–Sn bond lengths are 2.82 Å. Sn is bonded to eight Na and four equivalent Ni atoms to form SnNa8Ni4 cuboctahedra that share corners with twelve equivalent SnNa8Ni4 cuboctahedra, edges with eight equivalent NiNa8Sn4 cuboctahedra, edges with sixteen NaNa4Ni4Sn4 cuboctahedra, faces with four equivalent NiNa8Sn4 cuboctahedra, faces with six equivalent SnNa8Ni4 cuboctahedra, and faces with eight NaNa4Ni4Sn4 cuboctahedra.
DOI: 10.17188/1651676
title: Materials Data on LaCeC4 by Materials Project

description: CeLaC4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ce3+ is bonded in a distorted q4 geometry to ten C+1.50- atoms. There are two shorter (2.58 Å) and eight longer (2.82 Å) Ce–C bond lengths. La3+ is bonded in a distorted q4 geometry to ten C+1.50- atoms. There are two shorter (2.58 Å) and eight longer (2.82 Å) La–C bond lengths. There are two inequivalent C+1.50- sites. In the first C+1.50- site, C+1.50- is bonded in a 6-coordinate geometry to three equivalent Ce3+, two equivalent La3+, and one C+1.50- atom. The C–C bond length is 1.31 Å. In the second C+1.50- site, C+1.50- is bonded in a 6-coordinate geometry to two equivalent Ce3+, three equivalent La3+, and one C+1.50- atom. The C–C bond length is 1.30 Å.
DOI: 10.17188/1651678
title: Materials Data on Y2(WO4)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: 10.17188/1651679
title: Materials Data on Na2Ti3Cr(PO4)6 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: 10.17188/1651680
title: Materials Data on U(AlAu)2 by Materials Project

description: UAu2Al2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. U is bonded in a 12-coordinate geometry to eight Au and eight Al atoms. There are four shorter (3.31 Å) and four longer (3.38 Å) U–Au bond lengths. There are four shorter (3.29 Å) and four longer (3.41 Å) U–Al bond lengths. There are two inequivalent Au sites. In the first Au site, Au is bonded to four equivalent U and four equivalent Al atoms to form distorted AuU4Al4 tetrahedra that share corners with twelve equivalent AlU4Au4 tetrahedra, edges with two equivalent AlU4Au4 tetrahedra, edges with four equivalent AuU4Al4 tetrahedra, and faces with four equivalent AuU4Al4 tetrahedra. All Au–Al bond lengths are 2.58 Å. In the second Au site, Au is bonded in a 5-coordinate geometry to four equivalent U and five Al atoms. There are one shorter (2.44 Å) and four longer (2.57 Å) Au–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded to four equivalent U and four equivalent Au atoms to form AlU4Au4 tetrahedra that share corners with twelve equivalent AuU4Al4 tetrahedra, edges with two equivalent AuU4Al4 tetrahedra, edges with four equivalent AlU4Au4 tetrahedra, and faces with four equivalent AlU4Au4 tetrahedra. In the second Al site, Al is bonded in a 5-coordinate geometry to four equivalent U and five Au atoms.
DOI: 10.17188/1651681
title: Materials Data on MgTl2Pb16(Br9O4)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: 10.17188/1651682
title: Materials Data on MgCu2(SnO4)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: 10.17188/1651683
title: Materials Data on GeH12N3F7 by Materials Project

description: (NH4)3GeF7 crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of eight GeF6 clusters and eight N3H12F clusters. In each GeF6 cluster, Ge4+ is bonded in an octahedral geometry to six equivalent F1- atoms. All Ge–F bond lengths are 1.84 Å. F1- is bonded in a single-bond geometry to one Ge4+ atom. In each N3H12F cluster, N3- is bonded in a tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.03–1.07 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to one N3- and one F1- atom. The H–F bond length is 1.57 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. F1- is bonded in a trigonal non-coplanar geometry to three equivalent H1+ atoms.
DOI: 10.17188/1651684
title: Materials Data on InGa2(AgSe2)3 by Materials Project

description: InGa2(AgSe2)3 is Stannite-like structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four Se2- atoms to form AgSe4 tetrahedra that share corners with two equivalent InSe4 tetrahedra, corners with four AgSe4 tetrahedra, and corners with six GaSe4 tetrahedra. There are two shorter (2.68 Å) and two longer (2.70 Å) Ag–Se bond lengths. In the second Ag1+ site, Ag1+ is bonded to four equivalent Se2- atoms to form AgSe4 tetrahedra that share corners with four equivalent AgSe4 tetrahedra, corners with four equivalent InSe4 tetrahedra, and corners with four equivalent GaSe4 tetrahedra. All Ag–Se bond lengths are 2.67 Å. In the third Ag1+ site, Ag1+ is bonded to four equivalent Se2- atoms to form AgSe4 tetrahedra that share corners with four equivalent AgSe4 tetrahedra and corners with eight GaSe4 tetrahedra. All Ag–Se bond lengths are 2.69 Å. In the fourth Ag1+ site, Ag1+ is bonded to four Se2- atoms to form AgSe4 tetrahedra that share corners with four AgSe4 tetrahedra, corners with four equivalent InSe4 tetrahedra, and corners with four GaSe4 tetrahedra. There are two shorter (2.65 Å) and two longer (2.67 Å) Ag–Se bond lengths. In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with four GaSe4 tetrahedra and corners with eight AgSe4 tetrahedra. All In–Se bond lengths are 2.64 Å. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with two equivalent InSe4 tetrahedra, corners with two equivalent GaSe4 tetrahedra, and corners with eight AgSe4 tetrahedra. There are two shorter (2.46 Å) and two longer (2.47 Å) Ga–Se bond lengths. In the second Ga3+ site, Ga3+ is bonded to four equivalent Se2- atoms to form GaSe4 tetrahedra that share corners with four equivalent InSe4 tetrahedra and corners with eight AgSe4 tetrahedra. All Ga–Se bond lengths are 2.45 Å. In the third Ga3+ site, Ga3+ is bonded to four equivalent Se2- atoms to form GaSe4 tetrahedra that share corners with four equivalent GaSe4 tetrahedra and corners with eight AgSe4 tetrahedra. All Ga–Se bond lengths are 2.48 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two Ag1+, one In3+, and one Ga3+ atom to form corner-sharing SeInGaAg2 tetrahedra. In the second Se2- site, Se2- is bonded to two Ag1+, one In3+, and one Ga3+ atom to form corner-sharing SeInGaAg2 tetrahedra. In the third Se2- site, Se2- is bonded to two Ag1+ and two Ga3+ atoms to form corner-sharing SeGa2Ag2 tetrahedra.
DOI: 10.17188/1651686
title: Materials Data on YbAlGa by Materials Project

description: YbGaAl is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Yb is bonded to six equivalent Ga and six equivalent Al atoms to form a mixture of face and edge-sharing YbAl6Ga6 cuboctahedra. All Yb–Ga bond lengths are 3.18 Å. All Yb–Al bond lengths are 3.18 Å. Ga is bonded in a 9-coordinate geometry to six equivalent Yb and three equivalent Al atoms. All Ga–Al bond lengths are 2.63 Å. Al is bonded in a 3-coordinate geometry to six equivalent Yb and three equivalent Ga atoms.
DOI: 10.17188/1651688
title: Materials Data on Rb2CuSbBr6 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: 10.17188/1651689
title: Materials Data on BeFeRu2 by Materials Project

description: BeRu2Fe crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two BeRu2Fe ribbons oriented in the (1, 0, 0) direction. Be is bonded in a linear geometry to two equivalent Ru atoms. Both Be–Ru bond lengths are 2.16 Å. Ru is bonded in a linear geometry to one Be and one Fe atom. The Ru–Fe bond length is 2.30 Å. Fe is bonded in a linear geometry to two equivalent Ru atoms.