cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1736817
title: Materials Data on GeH4 by Materials Project

description: GeH4 crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of two hydrogen molecules and one GeH2 sheet oriented in the (0, 0, 1) direction. In the GeH2 sheet, Ge2+ is bonded in a square co-planar geometry to four equivalent H+0.50- atoms. All Ge–H bond lengths are 1.79 Å. H+0.50- is bonded in a linear geometry to two equivalent Ge2+ atoms.
DOI: 10.17188/1736818
title: Materials Data on Cd(N2Cl3)2 by Materials Project

description: CdN(NCl2)3 crystallizes in the trigonal R-3c space group. The structure is one-dimensional and consists of eighteen dichloramine molecules and three CdN ribbons oriented in the (0, 0, 1) direction. In each CdN ribbon, Cd2+ is bonded in a linear geometry to two equivalent N1+ atoms. Both Cd–N bond lengths are 1.98 Å. N1+ is bonded in a linear geometry to two equivalent Cd2+ atoms.
DOI: 10.17188/1736819
title: Materials Data on CsPr2Ag3Te5 by Materials Project

description: CsPr2Ag3Te5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.87–3.99 Å. Pr3+ is bonded to six Te2- atoms to form PrTe6 octahedra that share a cornercorner with one PrTe6 octahedra, corners with four equivalent AgAgTe4 tetrahedra, edges with four equivalent PrTe6 octahedra, and edges with five AgTe4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Pr–Te bond distances ranging from 3.16–3.26 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four Te2- atoms to form AgTe4 tetrahedra that share corners with six AgTe4 tetrahedra and edges with four equivalent PrTe6 octahedra. There are two shorter (2.85 Å) and two longer (2.96 Å) Ag–Te bond lengths. In the second Ag1+ site, Ag1+ is bonded to one Ag1+ and four Te2- atoms to form distorted AgAgTe4 tetrahedra that share corners with two equivalent TeCsPr3Ag2 octahedra, corners with four equivalent PrTe6 octahedra, corners with four AgTe4 tetrahedra, edges with three equivalent PrTe6 octahedra, and an edgeedge with one AgAgTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–63°. The Ag–Ag bond length is 3.04 Å. There are a spread of Ag–Te bond distances ranging from 2.88–2.95 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two equivalent Pr3+, and two equivalent Ag1+ atoms. In the second Te2- site, Te2- is bonded in a 7-coordinate geometry to two equivalent Cs1+, two equivalent Pr3+, and three Ag1+ atoms. In the third Te2- site, Te2- is bonded to one Cs1+, three equivalent Pr3+, and two equivalent Ag1+ atoms to form distorted TeCsPr3Ag2 octahedra that share a cornercorner with one TeCsPr3Ag2 octahedra, corners with two equivalent AgAgTe4 tetrahedra, and edges with four equivalent TeCsPr3Ag2 octahedra. The corner-sharing octahedral tilt angles are 59°.
DOI: 10.17188/1736820
title: Materials Data on V2CuO6 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: 10.17188/1736821
title: Materials Data on LuTe3 by Materials Project

description: LuTe3 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two LuTe3 sheets oriented in the (0, 1, 0) direction. Lu3+ is bonded in a 9-coordinate geometry to nine Te1- atoms. There are a spread of Lu–Te bond distances ranging from 3.15–3.25 Å. There are three inequivalent Te1- sites. In the first Te1- site, Te1- is bonded in a 5-coordinate geometry to five equivalent Lu3+ atoms. In the second Te1- site, Te1- is bonded in a 6-coordinate geometry to two equivalent Lu3+ and four equivalent Te1- atoms. All Te–Te bond lengths are 3.05 Å. In the third Te1- site, Te1- is bonded in a 6-coordinate geometry to two equivalent Lu3+ and four equivalent Te1- atoms.
DOI: 10.17188/1736823
title: Materials Data on Li4Fe(BO3)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: 10.17188/1736824
title: Materials Data on CsRb3 by Materials Project

description: CsRb3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cs is bonded to twelve equivalent Rb atoms to form a mixture of face and corner-sharing CsRb12 cuboctahedra. There are six shorter (5.14 Å) and six longer (5.19 Å) Cs–Rb bond lengths. Rb is bonded in a 4-coordinate geometry to four equivalent Cs and six equivalent Rb atoms. There are four shorter (5.09 Å) and two longer (5.12 Å) Rb–Rb bond lengths.
DOI: 10.17188/1736825
title: Materials Data on LiCr2O3 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: 10.17188/1736826
title: Materials Data on Pr2Si2PbSe8 by Materials Project

description: Pr2PbSi2Se8 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pr–Se bond distances ranging from 2.97–3.27 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pr–Se bond distances ranging from 2.96–3.32 Å. Pb2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pb–Se bond distances ranging from 2.96–3.67 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Si–Se bond distances ranging from 2.28–2.31 Å. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are three shorter (2.29 Å) and one longer (2.30 Å) Si–Se bond lengths. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to two Pr3+, one Pb2+, and one Si4+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to two Pr3+, one Pb2+, and one Si4+ atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to two Pr3+, one Pb2+, and one Si4+ atom. In the fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to one Pr3+, two equivalent Pb2+, and one Si4+ atom. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Pr3+ and one Si4+ atom. In the sixth Se2- site, Se2- is bonded in a distorted T-shaped geometry to two Pr3+, one Pb2+, and one Si4+ atom. In the seventh Se2- site, Se2- is bonded in a distorted T-shaped geometry to two equivalent Pr3+, one Pb2+, and one Si4+ atom. In the eighth Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Pr3+, one Pb2+, and one Si4+ atom.
DOI: 10.17188/1736827
title: Materials Data on GdFe4(BiO4)3 by Materials Project

description: GdFe4(BiO4)3 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.29–2.69 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 31–34°. There are a spread of Fe–O bond distances ranging from 2.03–2.07 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 31–34°. There are a spread of Fe–O bond distances ranging from 2.04–2.08 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.31–2.71 Å. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.29–2.74 Å. In the third Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.31–2.80 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to one Gd3+, two equivalent Fe3+, and one Bi3+ atom to form distorted corner-sharing OGdFe2Bi tetrahedra. In the second O2- site, O2- is bonded to one Gd3+, two equivalent Fe3+, and one Bi3+ atom to form distorted corner-sharing OGdFe2Bi tetrahedra. In the third O2- site, O2- is bonded to two equivalent Fe3+ and two Bi3+ atoms to form distorted corner-sharing OFe2Bi2 tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Fe3+ and two Bi3+ atoms to form distorted corner-sharing OFe2Bi2 tetrahedra. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Gd3+, two Fe3+, and two Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two Fe3+ and three Bi3+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to one Gd3+, two Fe3+, and two Bi3+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to one Gd3+, two Fe3+, and two Bi3+ atoms.
DOI: 10.17188/1736828
title: Materials Data on Sr3CeMn4O12 by Materials Project

description: Sr3CeMn4O12 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Sr2+ is bonded to twelve equivalent O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent CeO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with two equivalent CeO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. There are eight shorter (2.76 Å) and four longer (2.85 Å) Sr–O bond lengths. Ce3+ is bonded to twelve equivalent O2- atoms to form CeO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. All Ce–O bond lengths are 2.66 Å. Mn+3.75+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra, faces with two equivalent CeO12 cuboctahedra, and faces with six equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 5°. All Mn–O bond lengths are 1.95 Å. O2- is bonded in a distorted linear geometry to three equivalent Sr2+, one Ce3+, and two equivalent Mn+3.75+ atoms.
DOI: 10.17188/1736829
title: Materials Data on TmCo2B2C by Materials Project

description: TmCo2B2C crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tm3+ is bonded in a square co-planar geometry to four equivalent C2- atoms. All Tm–C bond lengths are 2.46 Å. Co+2.50+ is bonded to four equivalent B3- atoms to form CoB4 tetrahedra that share corners with four equivalent CTm4B2 octahedra, corners with four equivalent CoB4 tetrahedra, and edges with four equivalent CoB4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. All Co–B bond lengths are 2.06 Å. B3- is bonded in a distorted single-bond geometry to four equivalent Co+2.50+ and one C2- atom. The B–C bond length is 1.50 Å. C2- is bonded to four equivalent Tm3+ and two equivalent B3- atoms to form distorted CTm4B2 octahedra that share corners with four equivalent CTm4B2 octahedra, corners with eight equivalent CoB4 tetrahedra, and edges with four equivalent CTm4B2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1736830
title: Materials Data on Ce4Cu5Sb8 by Materials Project

description: Ce4Cu5Sb8 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are four inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight Sb+2.25- atoms. There are four shorter (3.33 Å) and four longer (3.35 Å) Ce–Sb bond lengths. In the second Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight Sb+2.25- atoms. There are four shorter (3.30 Å) and four longer (3.37 Å) Ce–Sb bond lengths. In the third Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight Sb+2.25- atoms. There are four shorter (3.42 Å) and four longer (3.49 Å) Ce–Sb bond lengths. In the fourth Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight Sb+2.25- atoms. There are four shorter (3.33 Å) and four longer (3.37 Å) Ce–Sb bond lengths. There are three inequivalent Cu+1.20+ sites. In the first Cu+1.20+ site, Cu+1.20+ is bonded to four Sb+2.25- atoms to form a mixture of edge and corner-sharing CuSb4 tetrahedra. There are two shorter (2.64 Å) and two longer (2.74 Å) Cu–Sb bond lengths. In the second Cu+1.20+ site, Cu+1.20+ is bonded to four Sb+2.25- atoms to form a mixture of edge and corner-sharing CuSb4 tetrahedra. All Cu–Sb bond lengths are 2.73 Å. In the third Cu+1.20+ site, Cu+1.20+ is bonded in a 5-coordinate geometry to five Sb+2.25- atoms. There are one shorter (2.48 Å) and four longer (2.65 Å) Cu–Sb bond lengths. There are six inequivalent Sb+2.25- sites. In the first Sb+2.25- site, Sb+2.25- is bonded in a 10-coordinate geometry to four Ce3+, two equivalent Cu+1.20+, and four equivalent Sb+2.25- atoms. All Sb–Sb bond lengths are 3.20 Å. In the second Sb+2.25- site, Sb+2.25- is bonded in a 8-coordinate geometry to four Ce3+ and four equivalent Sb+2.25- atoms. All Sb–Sb bond lengths are 3.20 Å. In the third Sb+2.25- site, Sb+2.25- is bonded in a 9-coordinate geometry to four equivalent Ce3+ and five Cu+1.20+ atoms. In the fourth Sb+2.25- site, Sb+2.25- is bonded in a 8-coordinate geometry to four equivalent Ce3+ and four equivalent Cu+1.20+ atoms. In the fifth Sb+2.25- site, Sb+2.25- is bonded in a 8-coordinate geometry to four equivalent Ce3+ and four equivalent Cu+1.20+ atoms. In the sixth Sb+2.25- site, Sb+2.25- is bonded in a 8-coordinate geometry to four equivalent Ce3+ and four equivalent Cu+1.20+ atoms.
DOI: 10.17188/1736831
title: Materials Data on Li3Mo3P3O17 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: 10.17188/1736832
title: Materials Data on Cs2AlTlF6 by Materials Project

description: Cs2TlAlF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form distorted CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, faces with four equivalent TlF6 octahedra, and faces with four equivalent AlF6 octahedra. All Cs–F bond lengths are 3.29 Å. Tl1+ is bonded to six equivalent F1- atoms to form TlF6 octahedra that share corners with six equivalent AlF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–F bond lengths are 2.75 Å. Al3+ is bonded to six equivalent F1- atoms to form AlF6 octahedra that share corners with six equivalent TlF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–F bond lengths are 1.85 Å. F1- is bonded in a distorted single-bond geometry to four equivalent Cs1+, one Tl1+, and one Al3+ atom.
DOI: 10.17188/1736833
title: Materials Data on Tm2(Ni2B)5 by Materials Project

description: Tm2(Ni2B)5 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 2-coordinate geometry to fourteen Ni and five B atoms. There are a spread of Tm–Ni bond distances ranging from 2.77–3.15 Å. There are a spread of Tm–B bond distances ranging from 2.69–3.03 Å. In the second Tm site, Tm is bonded in a 4-coordinate geometry to fifteen Ni and three B atoms. There are a spread of Tm–Ni bond distances ranging from 2.74–3.33 Å. There are a spread of Tm–B bond distances ranging from 2.70–2.84 Å. There are ten inequivalent Ni sites. In the first Ni site, Ni is bonded in a 3-coordinate geometry to three equivalent Tm and three B atoms. There are a spread of Ni–B bond distances ranging from 1.95–2.04 Å. In the second Ni site, Ni is bonded in a 2-coordinate geometry to three Tm and three B atoms. There are a spread of Ni–B bond distances ranging from 2.02–2.13 Å. In the third Ni site, Ni is bonded in a 4-coordinate geometry to two Tm and three B atoms. There are a spread of Ni–B bond distances ranging from 2.05–2.09 Å. In the fourth Ni site, Ni is bonded in a 3-coordinate geometry to three Tm and three B atoms. There are a spread of Ni–B bond distances ranging from 2.02–2.06 Å. In the fifth Ni site, Ni is bonded in a 3-coordinate geometry to three equivalent Tm and three B atoms. There are a spread of Ni–B bond distances ranging from 1.91–2.18 Å. In the sixth Ni site, Ni is bonded in a 4-coordinate geometry to two Tm and four B atoms. There are a spread of Ni–B bond distances ranging from 2.04–2.13 Å. In the seventh Ni site, Ni is bonded in a 4-coordinate geometry to three Tm and four B atoms. There are two shorter (2.05 Å) and two longer (2.08 Å) Ni–B bond lengths. In the eighth Ni site, Ni is bonded in a 3-coordinate geometry to three equivalent Tm and three B atoms. There are a spread of Ni–B bond distances ranging from 2.01–2.07 Å. In the ninth Ni site, Ni is bonded in a 2-coordinate geometry to four Tm and three B atoms. There are a spread of Ni–B bond distances ranging from 2.03–2.12 Å. In the tenth Ni site, Ni is bonded in a 1-coordinate geometry to three equivalent Tm and two B atoms. There are one shorter (1.99 Å) and one longer (2.21 Å) Ni–B bond lengths. There are five inequivalent B sites. In the first B site, B is bonded in a 7-coordinate geometry to two equivalent Tm, six Ni, and one B atom. The B–B bond length is 1.72 Å. In the second B site, B is bonded in a 8-coordinate geometry to one Tm, six Ni, and one B atom. In the third B site, B is bonded in a 9-coordinate geometry to two equivalent Tm, six Ni, and one B atom. The B–B bond length is 1.91 Å. In the fourth B site, B is bonded in a 7-coordinate geometry to one Tm and seven Ni atoms. In the fifth B site, B is bonded in a 9-coordinate geometry to two equivalent Tm, six Ni, and one B atom.
DOI: 10.17188/1736834
title: Materials Data on UCrNi by Materials Project

description: UCrNi crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. U is bonded in a 12-coordinate geometry to four equivalent U, six equivalent Cr, and six equivalent Ni atoms. There are two shorter (3.05 Å) and two longer (3.11 Å) U–U bond lengths. There are four shorter (2.89 Å) and two longer (3.04 Å) U–Cr bond lengths. There are four shorter (2.88 Å) and two longer (3.08 Å) U–Ni bond lengths. Cr is bonded to six equivalent U, two equivalent Cr, and four equivalent Ni atoms to form distorted CrU6Cr2Ni4 cuboctahedra that share corners with eight equivalent NiU6Cr4Ni2 cuboctahedra, corners with ten equivalent CrU6Cr2Ni4 cuboctahedra, edges with six equivalent CrU6Cr2Ni4 cuboctahedra, faces with six equivalent CrU6Cr2Ni4 cuboctahedra, and faces with twelve equivalent NiU6Cr4Ni2 cuboctahedra. Both Cr–Cr bond lengths are 2.45 Å. All Cr–Ni bond lengths are 2.55 Å. Ni is bonded to six equivalent U, four equivalent Cr, and two equivalent Ni atoms to form NiU6Cr4Ni2 cuboctahedra that share corners with eight equivalent CrU6Cr2Ni4 cuboctahedra, corners with ten equivalent NiU6Cr4Ni2 cuboctahedra, edges with six equivalent NiU6Cr4Ni2 cuboctahedra, faces with six equivalent NiU6Cr4Ni2 cuboctahedra, and faces with twelve equivalent CrU6Cr2Ni4 cuboctahedra. Both Ni–Ni bond lengths are 2.44 Å.
DOI: 10.17188/1736835
title: Materials Data on Li7Mn4CoO12 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: 10.17188/1736838
title: Materials Data on Mn(CO)6 by Materials Project

description: Mn(C2O)2(CO)2O2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight formaldehyde molecules, four hydrogen peroxide molecules, and four Mn(C2O)2 clusters. In each Mn(C2O)2 cluster, Mn2+ is bonded in a linear geometry to two equivalent C+1.67+ atoms. Both Mn–C bond lengths are 1.92 Å. There are two inequivalent C+1.67+ sites. In the first C+1.67+ site, C+1.67+ is bonded in a single-bond geometry to one C+1.67+ and one O2- atom. The C–C bond length is 1.30 Å. The C–O bond length is 1.19 Å. In the second C+1.67+ site, C+1.67+ is bonded in a distorted single-bond geometry to one Mn2+ and one C+1.67+ atom. O2- is bonded in a single-bond geometry to one C+1.67+ atom.
DOI: 10.17188/1736840
title: Materials Data on Mg3In by Materials Project

description: Mg3In crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Mg3In sheets oriented in the (0, 0, 1) direction. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 8-coordinate geometry to six Mg and two In atoms. There are a spread of Mg–Mg bond distances ranging from 3.14–3.24 Å. There are one shorter (3.12 Å) and one longer (3.14 Å) Mg–In bond lengths. In the second Mg site, Mg is bonded in a distorted bent 120 degrees geometry to two equivalent Mg and two In atoms. There are one shorter (2.83 Å) and one longer (3.03 Å) Mg–In bond lengths. There are two inequivalent In sites. In the first In site, In is bonded in a 6-coordinate geometry to six Mg atoms. In the second In site, In is bonded in a 6-coordinate geometry to six Mg atoms.
DOI: 10.17188/1736841
title: Materials Data on CaScIn2 by Materials Project

description: CaScIn2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two CaScIn2 ribbons oriented in the (1, 0, 0) direction. Ca is bonded in a linear geometry to two equivalent In atoms. Both Ca–In bond lengths are 3.13 Å. Sc is bonded in a linear geometry to two equivalent In atoms. Both Sc–In bond lengths are 2.85 Å. In is bonded in a linear geometry to one Ca and one Sc atom.