cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1276785
title: Materials Data on MgMnO2 by Materials Project

description: MgMnO2 is Caswellsilverite-like structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share corners with four equivalent MnO6 octahedra, corners with eight equivalent MgO6 octahedra, edges with two equivalent MgO6 octahedra, edges with four equivalent MnO6 octahedra, and faces with two equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are four shorter (2.16 Å) and two longer (2.28 Å) Mg–O bond lengths. Mn2+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with four equivalent MgO6 octahedra, corners with eight equivalent MnO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four equivalent MgO6 octahedra, and faces with two equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are two shorter (2.19 Å) and four longer (2.25 Å) Mn–O bond lengths. O2- is bonded in a 6-coordinate geometry to three equivalent Mg2+ and three equivalent Mn2+ atoms.
DOI: 10.17188/1276786
title: Materials Data on KMnO2 by Materials Project

description: KMnO2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded to six equivalent O2- atoms to form distorted edge-sharing KO6 octahedra. There are four shorter (2.69 Å) and two longer (2.76 Å) K–O bond lengths. Mn3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Mn–O bond lengths are 1.95 Å. O2- is bonded in a 5-coordinate geometry to three equivalent K1+ and two equivalent Mn3+ atoms.
DOI: 10.17188/1276787
title: Materials Data on NaMn2O4 by Materials Project

description: NaMn2O4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.42 Å) and two longer (2.47 Å) Na–O bond lengths. There are two inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.98 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.24 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+ and three Mn+3.50+ atoms to form distorted ONaMn3 trigonal pyramids that share corners with four equivalent ONa2Mn3 square pyramids, corners with six equivalent ONaMn3 trigonal pyramids, edges with four equivalent ONa2Mn3 square pyramids, and an edgeedge with one ONaMn3 trigonal pyramid. In the second O2- site, O2- is bonded to two equivalent Na1+ and three Mn+3.50+ atoms to form distorted ONa2Mn3 square pyramids that share corners with five equivalent ONa2Mn3 square pyramids, corners with four equivalent ONaMn3 trigonal pyramids, edges with four equivalent ONa2Mn3 square pyramids, and edges with four equivalent ONaMn3 trigonal pyramids.
DOI: 10.17188/1276788
title: Materials Data on LiMnO2 by Materials Project

description: LiMnO2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with four equivalent MnO6 octahedra, corners with eight equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with four equivalent MnO6 octahedra, and faces with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–49°. There are two shorter (2.12 Å) and four longer (2.21 Å) Li–O bond lengths. Mn3+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with eight equivalent MnO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four equivalent LiO6 octahedra, and faces with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–49°. There are four shorter (1.97 Å) and two longer (2.34 Å) Mn–O bond lengths. O2- is bonded in a 6-coordinate geometry to three equivalent Li1+ and three equivalent Mn3+ atoms.
DOI: 10.17188/1276789
title: Materials Data on MnHO2 by Materials Project

description: MnOOH crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Mn3+ is bonded to six O2- atoms to form distorted edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.34 Å. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.46 Å) H–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Mn3+ and one H1+ atom. In the second O2- site, O2- is bonded to three equivalent Mn3+ and one H1+ atom to form distorted corner-sharing OMn3H tetrahedra.
DOI: 10.17188/1276790
title: Materials Data on KMnO2 by Materials Project

description: KMnO2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. K1+ is bonded to six equivalent O2- atoms to form a mixture of distorted corner and edge-sharing KO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are four shorter (2.77 Å) and two longer (2.79 Å) K–O bond lengths. Mn3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Mn–O bond lengths are 1.94 Å. O2- is bonded in a 5-coordinate geometry to three equivalent K1+ and two equivalent Mn3+ atoms.
DOI: 10.17188/1276791
title: Materials Data on Mn(SbS2)2 by Materials Project

description: MnSb2S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with two equivalent SbS5 square pyramids, edges with two equivalent MnS6 octahedra, and edges with three equivalent SbS5 square pyramids. There are a spread of Mn–S bond distances ranging from 2.51–2.70 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to five S2- atoms to form SbS5 square pyramids that share corners with two equivalent MnS6 octahedra, edges with three equivalent MnS6 octahedra, and edges with four equivalent SbS5 square pyramids. The corner-sharing octahedral tilt angles are 13°. There are a spread of Sb–S bond distances ranging from 2.52–2.93 Å. In the second Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Sb–S bond distances ranging from 2.45–3.23 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to one Mn2+ and four Sb3+ atoms. In the second S2- site, S2- is bonded to two equivalent Mn2+ and three equivalent Sb3+ atoms to form distorted edge-sharing SMn2Sb3 square pyramids. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Mn2+ and one Sb3+ atom. In the fourth S2- site, S2- is bonded in a distorted trigonal planar geometry to one Mn2+ and two equivalent Sb3+ atoms.
DOI: 10.17188/1276792
title: Materials Data on Eu(Ni2B)6 by Materials Project

description: Eu(Ni2B)6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Eu2+ is bonded in a hexagonal planar geometry to six equivalent B3- atoms. All Eu–B bond lengths are 3.16 Å. There are two inequivalent Ni+1.33+ sites. In the first Ni+1.33+ site, Ni+1.33+ is bonded in a T-shaped geometry to three equivalent B3- atoms. There are two shorter (2.07 Å) and one longer (2.09 Å) Ni–B bond lengths. In the second Ni+1.33+ site, Ni+1.33+ is bonded to four equivalent B3- atoms to form a mixture of distorted edge and corner-sharing NiB4 trigonal pyramids. There are two shorter (2.04 Å) and two longer (2.10 Å) Ni–B bond lengths. B3- is bonded in a 7-coordinate geometry to one Eu2+ and seven Ni+1.33+ atoms.
DOI: 10.17188/1276793
title: Materials Data on Hf6Si7Ni16 by Materials Project

description: Ni16Hf6Si7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hf is bonded in a 12-coordinate geometry to eight Ni and four equivalent Si atoms. There are four shorter (2.74 Å) and four longer (2.77 Å) Hf–Ni bond lengths. All Hf–Si bond lengths are 2.90 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Hf, six Ni, and three equivalent Si atoms. There are three shorter (2.57 Å) and three longer (2.64 Å) Ni–Ni bond lengths. All Ni–Si bond lengths are 2.33 Å. In the second Ni site, Ni is bonded in a 4-coordinate geometry to three equivalent Hf, six Ni, and four Si atoms. All Ni–Ni bond lengths are 2.69 Å. There are one shorter (2.33 Å) and three longer (2.52 Å) Ni–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded to four equivalent Hf and eight Ni atoms to form a mixture of face and corner-sharing SiHf4Ni8 cuboctahedra. In the second Si site, Si is bonded in a body-centered cubic geometry to eight equivalent Ni atoms.
DOI: 10.17188/1276794
title: Materials Data on Re3Se4Cl by Materials Project

description: Re3Se4Cl crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded to five Se2- atoms to form ReSe5 square pyramids that share corners with three ReSe4Cl square pyramids and edges with five ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.54–2.67 Å. In the second Re3+ site, Re3+ is bonded to four Se2- and one Cl1- atom to form a mixture of corner and edge-sharing ReSe4Cl square pyramids. There are two shorter (2.53 Å) and two longer (2.57 Å) Re–Se bond lengths. The Re–Cl bond length is 2.36 Å. In the third Re3+ site, Re3+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.53–2.67 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 7-coordinate geometry to three Re3+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to four Re3+ and one Cl1- atom. The Se–Cl bond length is 3.48 Å. In the third Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four Re3+ atoms. In the fourth Se2- site, Se2- is bonded in a 7-coordinate geometry to three Re3+ atoms. Cl1- is bonded in a single-bond geometry to one Re3+ and one Se2- atom.
DOI: 10.17188/1276795
title: Materials Data on Li(MoO3)3 (SG: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: 10.17188/1276796
title: Materials Data on Ca(BH)2 by Materials Project

description: CaB2H2 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two CaB2H2 sheets oriented in the (0, 0, 1) direction. Ca2+ is bonded in a distorted single-bond geometry to five H1- atoms. There are a spread of Ca–H bond distances ranging from 2.23–2.72 Å. There are two inequivalent B sites. In the first B site, B is bonded in a distorted single-bond geometry to three H1- atoms. There is one shorter (1.40 Å) and two longer (1.79 Å) B–H bond length. In the second B site, B is bonded in a distorted single-bond geometry to one H1- atom. The B–H bond length is 1.25 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a 3-coordinate geometry to one Ca2+ and two B atoms. In the second H1- site, H1- is bonded to four equivalent Ca2+ and two equivalent B atoms to form a mixture of distorted edge, corner, and face-sharing HCa4B2 octahedra. The corner-sharing octahedral tilt angles are 77°.
DOI: 10.17188/1276798
title: Materials Data on RbNdTe2 by Materials Project

description: RbNdTe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Rb1+ is bonded to six equivalent Te2- atoms to form distorted RbTe6 octahedra that share corners with six equivalent NdTe6 octahedra, edges with six equivalent RbTe6 octahedra, and edges with six equivalent NdTe6 octahedra. The corner-sharing octahedral tilt angles are 10°. All Rb–Te bond lengths are 3.69 Å. Nd3+ is bonded to six equivalent Te2- atoms to form NdTe6 octahedra that share corners with six equivalent RbTe6 octahedra, edges with six equivalent RbTe6 octahedra, and edges with six equivalent NdTe6 octahedra. The corner-sharing octahedral tilt angles are 10°. All Nd–Te bond lengths are 3.21 Å. Te2- is bonded to three equivalent Rb1+ and three equivalent Nd3+ atoms to form a mixture of edge and corner-sharing TeRb3Nd3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1276799
title: Materials Data on Ce3CCl5 by Materials Project

description: Ce3CCl5 is Baddeleyite-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to two equivalent C4- and five Cl1- atoms. There are one shorter (2.37 Å) and one longer (2.40 Å) Ce–C bond lengths. There are a spread of Ce–Cl bond distances ranging from 2.93–3.40 Å. In the second Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to one C4- and six Cl1- atoms. The Ce–C bond length is 2.32 Å. There are a spread of Ce–Cl bond distances ranging from 2.87–3.22 Å. In the third Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to one C4- and six Cl1- atoms. The Ce–C bond length is 2.32 Å. There are a spread of Ce–Cl bond distances ranging from 2.81–3.35 Å. C4- is bonded to four Ce3+ atoms to form CCe4 tetrahedra that share corners with three equivalent ClCe4 tetrahedra, an edgeedge with one CCe4 tetrahedra, and an edgeedge with one ClCe4 tetrahedra. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Ce3+ atoms. In the second Cl1- site, Cl1- is bonded to four Ce3+ atoms to form distorted ClCe4 tetrahedra that share corners with three equivalent CCe4 tetrahedra, an edgeedge with one CCe4 tetrahedra, and an edgeedge with one ClCe4 tetrahedra. In the third Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Ce3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Ce3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Ce3+ atoms.
DOI: 10.17188/1276800
title: Materials Data on ZrIN by Materials Project

description: ZrNI crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three ZrNI sheets oriented in the (0, 0, 1) direction. Zr4+ is bonded in a 4-coordinate geometry to four equivalent N3- and three equivalent I1- atoms. There are one shorter (2.17 Å) and three longer (2.21 Å) Zr–N bond lengths. All Zr–I bond lengths are 3.10 Å. N3- is bonded to four equivalent Zr4+ atoms to form a mixture of distorted edge and corner-sharing NZr4 trigonal pyramids. I1- is bonded in a 3-coordinate geometry to three equivalent Zr4+ atoms.
DOI: 10.17188/1276801
title: Materials Data on P(W2O7)2 (SG:19) 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: 10.17188/1276802
title: Materials Data on YGe2Ir by Materials Project

description: YIrGe2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 8-coordinate geometry to six equivalent Ir and nine Ge atoms. There are four shorter (3.25 Å) and two longer (3.28 Å) Y–Ir bond lengths. There are a spread of Y–Ge bond distances ranging from 2.96–3.50 Å. In the second Y site, Y is bonded in a 8-coordinate geometry to four equivalent Ir and ten Ge atoms. All Y–Ir bond lengths are 3.19 Å. There are a spread of Y–Ge bond distances ranging from 3.27–3.41 Å. Ir is bonded in a 10-coordinate geometry to five Y and five Ge atoms. There are a spread of Ir–Ge bond distances ranging from 2.48–2.63 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Y, two equivalent Ir, and one Ge atom. The Ge–Ge bond length is 2.49 Å. In the second Ge site, Ge is bonded in a 8-coordinate geometry to four Y, three equivalent Ir, and one Ge atom. The Ge–Ge bond length is 2.73 Å. In the third Ge site, Ge is bonded in a 2-coordinate geometry to five Y and two equivalent Ir atoms.
DOI: 10.17188/1276803
title: Materials Data on MgZn5 by Materials Project

description: MgZn5 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 11-coordinate geometry to three Mg and thirteen Zn atoms. All Mg–Mg bond lengths are 3.27 Å. There are a spread of Mg–Zn bond distances ranging from 2.97–3.32 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to two Mg and fourteen Zn atoms. The Mg–Mg bond length is 3.30 Å. There are a spread of Mg–Zn bond distances ranging from 2.84–3.27 Å. There are nine inequivalent Zn sites. In the first Zn site, Zn is bonded to two equivalent Mg and ten Zn atoms to form distorted ZnMg2Zn10 cuboctahedra that share edges with six ZnMg4Zn8 cuboctahedra and faces with six ZnMg5Zn7 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.56–3.02 Å. In the second Zn site, Zn is bonded in a 2-coordinate geometry to two equivalent Mg and eleven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.86–3.09 Å. In the third Zn site, Zn is bonded in a 1-coordinate geometry to one Mg and twelve Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.79–3.08 Å. In the fourth Zn site, Zn is bonded to five Mg and seven Zn atoms to form distorted ZnMg5Zn7 cuboctahedra that share corners with five ZnMg5Zn7 cuboctahedra, edges with four equivalent ZnMg5Zn7 cuboctahedra, and faces with six ZnMg2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.53–2.71 Å. In the fifth Zn site, Zn is bonded in a 12-coordinate geometry to three Mg and nine Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.49–2.70 Å. In the sixth Zn site, Zn is bonded in a 11-coordinate geometry to three Mg and eight Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.49–2.68 Å. In the seventh Zn site, Zn is bonded to three equivalent Mg and nine Zn atoms to form distorted ZnMg3Zn9 cuboctahedra that share corners with two equivalent ZnMg5Zn7 cuboctahedra, edges with six equivalent ZnMg3Zn9 cuboctahedra, and faces with five ZnMg2Zn10 cuboctahedra. The Zn–Zn bond length is 2.62 Å. In the eighth Zn site, Zn is bonded to four equivalent Mg and eight Zn atoms to form ZnMg4Zn8 cuboctahedra that share corners with four equivalent ZnMg5Zn7 cuboctahedra, edges with six ZnMg2Zn10 cuboctahedra, and faces with four ZnMg5Zn7 cuboctahedra. In the ninth Zn site, Zn is bonded in a 11-coordinate geometry to one Mg and ten Zn atoms.
DOI: 10.17188/1276804
title: Materials Data on AgI by Materials Project

description: AgI is Moissanite-4H structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to five I1- atoms to form distorted AgI5 trigonal bipyramids that share corners with three equivalent AgI4 tetrahedra, corners with eight equivalent AgI5 trigonal bipyramids, and edges with three equivalent AgI4 tetrahedra. There are a spread of Ag–I bond distances ranging from 2.81–3.80 Å. In the second Ag1+ site, Ag1+ is bonded to four I1- atoms to form distorted AgI4 tetrahedra that share corners with six equivalent AgI4 tetrahedra, corners with three equivalent AgI5 trigonal bipyramids, and edges with three equivalent AgI5 trigonal bipyramids. There are three shorter (2.85 Å) and one longer (3.12 Å) Ag–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 5-coordinate geometry to five Ag1+ atoms. In the second I1- site, I1- is bonded to four Ag1+ atoms to form corner-sharing IAg4 trigonal pyramids.
DOI: 10.17188/1276805
title: Materials Data on RbC2I3N2 by Materials Project

description: RbC2N2I3 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Rb1+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent N3- and two equivalent I1- atoms. There are two shorter (3.05 Å) and two longer (3.19 Å) Rb–N bond lengths. Both Rb–I bond lengths are 3.98 Å. C4+ is bonded in a distorted linear geometry to one N3- and one I1- atom. The C–N bond length is 1.17 Å. The C–I bond length is 2.07 Å. N3- is bonded in a 1-coordinate geometry to two equivalent Rb1+ and one C4+ atom. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted single-bond geometry to one C4+ and one I1- atom. The I–I bond length is 3.21 Å. In the second I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent Rb1+ and two equivalent I1- atoms.
DOI: 10.17188/1276806
title: Materials Data on Ga2NiCl8 by Materials Project

description: NiGa2Cl8 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two NiGa2Cl8 ribbons oriented in the (0, 0, 1) direction. Ni2+ is bonded to six Cl1- atoms to form NiCl6 octahedra that share corners with two equivalent GaCl4 tetrahedra and edges with two equivalent GaCl4 tetrahedra. There are a spread of Ni–Cl bond distances ranging from 2.41–2.46 Å. Ga3+ is bonded to four Cl1- atoms to form GaCl4 tetrahedra that share a cornercorner with one NiCl6 octahedra and an edgeedge with one NiCl6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Ga–Cl bond distances ranging from 2.14–2.24 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to one Ni2+ and one Ga3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the third Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Ni2+ and one Ga3+ atom. In the fourth Cl1- site, Cl1- is bonded in an L-shaped geometry to one Ni2+ and one Ga3+ atom.
DOI: 10.17188/1276807
title: Materials Data on EuC10 by Materials Project

description: EuC10 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Eu2+ is bonded in a 6-coordinate geometry to twenty-two C+0.20- atoms. There are a spread of Eu–C bond distances ranging from 2.98–3.29 Å. There are three inequivalent C+0.20- sites. In the first C+0.20- site, C+0.20- is bonded in a 3-coordinate geometry to three equivalent Eu2+ and three C+0.20- atoms. All C–C bond lengths are 1.45 Å. In the second C+0.20- site, C+0.20- is bonded in a 3-coordinate geometry to two equivalent Eu2+ and three C+0.20- atoms. There is one shorter (1.43 Å) and two longer (1.45 Å) C–C bond length. In the third C+0.20- site, C+0.20- is bonded in a distorted trigonal planar geometry to two equivalent Eu2+ and three C+0.20- atoms.
DOI: 10.17188/1276808
title: Materials Data on CsK2Sb by Materials Project

description: K2CsSb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight equivalent K1+ and six equivalent Sb3- atoms. All Cs–K bond lengths are 3.79 Å. All Cs–Sb bond lengths are 4.38 Å. K1+ is bonded in a distorted body-centered cubic geometry to four equivalent Cs1+ and four equivalent Sb3- atoms. All K–Sb bond lengths are 3.79 Å. Sb3- is bonded in a distorted body-centered cubic geometry to six equivalent Cs1+ and eight equivalent K1+ atoms.