cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1715584
title: Materials Data on Sr(BO4)2 by Materials Project

description: Sr(BO4)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Sr(BO4)2 sheet oriented in the (0, 1, 1) direction. Sr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.89 Å. There are two inequivalent B sites. In the first B site, B is bonded in a tetrahedral geometry to four O atoms. There are a spread of B–O bond distances ranging from 1.41–1.49 Å. In the second B site, B is bonded in a tetrahedral geometry to four O atoms. There are a spread of B–O bond distances ranging from 1.42–1.47 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to two equivalent Sr and one B atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Sr and one B atom. In the third O site, O is bonded in a distorted single-bond geometry to one Sr and one B atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Sr and one B atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Sr and one B atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one Sr and one B atom. In the seventh O site, O is bonded in a single-bond geometry to one B atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one Sr and one B atom.
DOI: 10.17188/1715585
title: Materials Data on CrCoAs by Materials Project

description: CrCoAs crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Cr2+ is bonded to five As3- atoms to form CrAs5 square pyramids that share corners with ten equivalent CrAs5 square pyramids, corners with six equivalent CoAs4 tetrahedra, edges with six equivalent CrAs5 square pyramids, and edges with six equivalent CoAs4 tetrahedra. There are one shorter (2.51 Å) and four longer (2.58 Å) Cr–As bond lengths. Co1+ is bonded to four As3- atoms to form CoAs4 tetrahedra that share corners with six equivalent CrAs5 square pyramids, corners with ten equivalent CoAs4 tetrahedra, edges with six equivalent CrAs5 square pyramids, and edges with two equivalent CoAs4 tetrahedra. There are two shorter (2.33 Å) and two longer (2.36 Å) Co–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a distorted q6 geometry to three equivalent Cr2+ and six equivalent Co1+ atoms. In the second As3- site, As3- is bonded in a 9-coordinate geometry to six equivalent Cr2+ and three equivalent Co1+ atoms.
DOI: 10.17188/1715586
title: Materials Data on H4S4N by Materials Project

description: NH4S2(S)2 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of eight hydrogen disulfide molecules and two NH4S2 clusters. In each NH4S2 cluster, N3+ is bonded in a tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.03–1.08 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3+ atom. 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+ and one S+1.75- atom. The H–S bond length is 2.10 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3+ atom. There are two inequivalent S+1.75- sites. In the first S+1.75- site, S+1.75- is bonded in a 2-coordinate geometry to one H1+ and one S+1.75- atom. The S–S bond length is 1.96 Å. In the second S+1.75- site, S+1.75- is bonded in a distorted trigonal non-coplanar geometry to three S+1.75- atoms. There are one shorter (2.20 Å) and one longer (3.13 Å) S–S bond lengths.
DOI: 10.17188/1715587
title: Materials Data on K2Fe2P2O7F2 by Materials Project

description: K2Fe2P2O7F2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of K–O bond distances ranging from 2.68–2.96 Å. There are one shorter (2.50 Å) and one longer (2.98 Å) K–F bond lengths. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are two shorter (2.09 Å) and two longer (2.15 Å) Fe–O bond lengths. In the second Fe2+ site, Fe2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.03 Å) and two longer (2.06 Å) Fe–O bond lengths. P5+ is bonded to four O2- and one F1- atom to form corner-sharing PO4F trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.60–1.69 Å. The P–F bond length is 1.83 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, two Fe2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Fe2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Fe2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and two equivalent P5+ atoms. F1- is bonded in a 2-coordinate geometry to two equivalent K1+ and one P5+ atom.
DOI: 10.17188/1715588
title: Materials Data on Ta4FeCoO12 by Materials Project

description: Ta4FeCoO12 is beta Vanadium nitride-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four equivalent TaO6 octahedra, corners with four equivalent CoO6 octahedra, an edgeedge with one TaO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 43–50°. There are a spread of Ta–O bond distances ranging from 1.98–2.03 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four equivalent TaO6 octahedra, corners with four equivalent FeO6 octahedra, an edgeedge with one TaO6 octahedra, and an edgeedge with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 43–51°. There are a spread of Ta–O bond distances ranging from 1.99–2.02 Å. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with eight equivalent TaO6 octahedra and edges with two equivalent TaO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are two shorter (2.13 Å) and four longer (2.16 Å) Fe–O bond lengths. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with eight equivalent TaO6 octahedra and edges with two equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are four shorter (2.05 Å) and two longer (2.15 Å) Co–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ta5+ and one Fe2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ta5+ and one Co2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ta5+ and one Co2+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Ta5+ and one Fe2+ atom.
DOI: 10.17188/1715589
title: Materials Data on TiFe3Bi3PbO12 by Materials Project

description: TiFe3PbBi3O12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.77–2.05 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to five O2- atoms to form distorted corner-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.86–2.09 Å. In the second Fe3+ site, Fe3+ is bonded to five O2- atoms to form distorted corner-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.89–2.03 Å. In the third Fe3+ site, Fe3+ is bonded to five O2- atoms to form distorted corner-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.88–2.08 Å. Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.45–3.07 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.57 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.62 Å. In the third Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.55 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one Fe3+, one Pb2+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Fe3+ and two Bi3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one Fe3+, one Pb2+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Fe3+ and two Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Fe3+ and two Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ti4+, one Fe3+, one Pb2+, and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Fe3+ and two Bi3+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Ti4+, one Fe3+, one Pb2+, and one Bi3+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Fe3+, one Pb2+, and two Bi3+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+, one Pb2+, and one Bi3+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Fe3+, two equivalent Pb2+, and one Bi3+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Fe3+ and two Bi3+ atoms.
DOI: 10.17188/1715590
title: Materials Data on Ba2AmPaO6 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: 10.17188/1715591
title: Materials Data on Li4V7(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: 10.17188/1715592
title: Materials Data on Cs2CuBiBr6 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: 10.17188/1715593
title: Materials Data on Sr2MgN2 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: 10.17188/1715594
title: Materials Data on Sm3(CuGe)4 by Materials Project

description: Sm3(CuGe)4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded to six Ge atoms to form distorted edge-sharing SmGe6 octahedra. There are four shorter (2.99 Å) and two longer (3.06 Å) Sm–Ge bond lengths. In the second Sm site, Sm is bonded in a 12-coordinate geometry to six equivalent Cu and six Ge atoms. There are four shorter (3.04 Å) and two longer (3.12 Å) Sm–Cu bond lengths. There are two shorter (3.06 Å) and four longer (3.12 Å) Sm–Ge bond lengths. Cu is bonded in a 10-coordinate geometry to three equivalent Sm, one Cu, and four Ge atoms. The Cu–Cu bond length is 2.53 Å. There are a spread of Cu–Ge bond distances ranging from 2.53–2.66 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to three Sm and six equivalent Cu atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Sm, two equivalent Cu, and one Ge atom. The Ge–Ge bond length is 2.55 Å.
DOI: 10.17188/1715595
title: Materials Data on KCuF3 by Materials Project

description: KCuF3 is (Cubic) Perovskite-like structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. K1+ is bonded to twelve F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, and faces with eight CuF6 octahedra. There are a spread of K–F bond distances ranging from 2.88–2.93 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with six equivalent CuF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Cu–F bond distances ranging from 1.94–2.12 Å. In the second Cu2+ site, Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with six equivalent CuF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Cu–F bond distances ranging from 1.97–2.20 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to four equivalent K1+ and two Cu2+ atoms. In the second F1- site, F1- is bonded in a distorted linear geometry to four equivalent K1+ and two Cu2+ atoms. In the third F1- site, F1- is bonded in a 6-coordinate geometry to four equivalent K1+ and two Cu2+ atoms.
DOI: 10.17188/1715596
title: Materials Data on Mg2Sn by Materials Project

description: Mg2Sn crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six Mg and six equivalent Sn atoms to form distorted MgMg6Sn6 cuboctahedra that share corners with ten equivalent SnMg8 cuboctahedra, corners with twelve MgMg4Sn2 cuboctahedra, edges with five equivalent SnMg8 cuboctahedra, edges with fifteen MgMg6Sn6 cuboctahedra, and faces with six equivalent MgMg6Sn6 cuboctahedra. There are two shorter (3.15 Å) and four longer (3.27 Å) Mg–Mg bond lengths. There are two shorter (3.16 Å) and four longer (3.28 Å) Mg–Sn bond lengths. In the second Mg site, Mg is bonded to four equivalent Mg and two equivalent Sn atoms to form distorted MgMg4Sn2 cuboctahedra that share corners with eight MgMg6Sn6 cuboctahedra, corners with fourteen equivalent SnMg8 cuboctahedra, edges with five equivalent SnMg8 cuboctahedra, and edges with thirteen MgMg4Sn2 cuboctahedra. Both Mg–Sn bond lengths are 3.15 Å. Sn is bonded to eight Mg atoms to form distorted SnMg8 cuboctahedra that share corners with four equivalent SnMg8 cuboctahedra, corners with twenty-four MgMg6Sn6 cuboctahedra, edges with six equivalent SnMg8 cuboctahedra, edges with ten MgMg6Sn6 cuboctahedra, and faces with four equivalent SnMg8 cuboctahedra.
DOI: 10.17188/1715597
title: Materials Data on LiBi4O7 by Materials Project

description: LiBi4O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.10 Å) and two longer (2.18 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.08 Å) and two longer (2.14 Å) Li–O bond lengths. There are four inequivalent Bi+3.25+ sites. In the first Bi+3.25+ site, Bi+3.25+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share a cornercorner with one BiO7 pentagonal bipyramid, an edgeedge with one BiO6 octahedra, and edges with two equivalent BiO7 pentagonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.30–2.46 Å. In the second Bi+3.25+ site, Bi+3.25+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.88 Å. In the third Bi+3.25+ site, Bi+3.25+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.86 Å. In the fourth Bi+3.25+ site, Bi+3.25+ is bonded to seven O2- atoms to form distorted BiO7 pentagonal bipyramids that share a cornercorner with one BiO6 octahedra, edges with two equivalent BiO6 octahedra, and an edgeedge with one BiO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 71°. There are a spread of Bi–O bond distances ranging from 2.29–2.56 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+ and four Bi+3.25+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+ and three Bi+3.25+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+ and four Bi+3.25+ atoms. In the fourth O2- site, O2- is bonded to four Bi+3.25+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the fifth O2- site, O2- is bonded to four Bi+3.25+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi+3.25+ atoms. In the seventh O2- site, O2- is bonded to four Bi+3.25+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra.
DOI: 10.17188/1715598
title: Materials Data on Lu2CoGe6 by Materials Project

description: Lu2CoGe6 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Lu–Ge bond distances ranging from 2.94–3.17 Å. In the second Lu site, Lu is bonded in a 4-coordinate geometry to four equivalent Co and ten Ge atoms. All Lu–Co bond lengths are 3.08 Å. There are a spread of Lu–Ge bond distances ranging from 3.01–3.33 Å. Co is bonded in a 9-coordinate geometry to four equivalent Lu and five Ge atoms. There are a spread of Co–Ge bond distances ranging from 2.27–2.34 Å. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Lu, two equivalent Co, and five Ge atoms. There are one shorter (2.51 Å) and four longer (2.82 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 7-coordinate geometry to two equivalent Lu and five Ge atoms. All Ge–Ge bond lengths are 2.82 Å. In the third Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Lu, two equivalent Co, and five Ge atoms. The Ge–Ge bond length is 2.53 Å. In the fourth Ge site, Ge is bonded in a 7-coordinate geometry to two equivalent Lu and five Ge atoms. In the fifth Ge site, Ge is bonded in a 1-coordinate geometry to six Lu, one Co, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.56 Å. In the sixth Ge site, Ge is bonded in a 8-coordinate geometry to six Lu and two equivalent Ge atoms.
DOI: 10.17188/1715599
title: Materials Data on ZnCoP2O7 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: 10.17188/1715600
title: Materials Data on Ba2UInO6 by Materials Project

description: Ba2UInO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent UO6 octahedra, and faces with four equivalent InO6 octahedra. All Ba–O bond lengths are 3.06 Å. U5+ is bonded to six equivalent O2- atoms to form UO6 octahedra that share corners with six equivalent InO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All U–O bond lengths are 2.15 Å. In3+ is bonded to six equivalent O2- atoms to form InO6 octahedra that share corners with six equivalent UO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–O bond lengths are 2.19 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one U5+, and one In3+ atom.
DOI: 10.17188/1715601
title: Materials Data on MgZn2Pt by Materials Project

description: MgPtZn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a distorted body-centered cubic geometry to six equivalent Pt and eight equivalent Zn atoms. All Mg–Pt bond lengths are 3.13 Å. All Mg–Zn bond lengths are 2.71 Å. Pt is bonded in a distorted body-centered cubic geometry to six equivalent Mg and eight equivalent Zn atoms. All Pt–Zn bond lengths are 2.71 Å. Zn is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Pt atoms.
DOI: 10.17188/1715602
title: Materials Data on BiPO4 by Materials Project

description: BiPO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.37–2.73 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Bi3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Bi3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Bi3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Bi3+ and one P5+ atom.
DOI: 10.17188/1715603
title: Materials Data on TlCdIn2 by Materials Project

description: CdTlIn2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two CdTlIn2 ribbons oriented in the (1, 0, 0) direction. Cd is bonded in a linear geometry to two equivalent In atoms. Both Cd–In bond lengths are 3.02 Å. Tl is bonded in a linear geometry to two equivalent In atoms. Both Tl–In bond lengths are 2.97 Å. In is bonded in a linear geometry to one Cd and one Tl atom.
DOI: 10.17188/1715604
title: Materials Data on TbCuGe by Materials Project

description: TbCuGe is hexagonal omega structure-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Tb is bonded to six equivalent Cu and six equivalent Ge atoms to form a mixture of edge and face-sharing TbCu6Ge6 cuboctahedra. There are three shorter (3.05 Å) and three longer (3.08 Å) Tb–Cu bond lengths. There are three shorter (3.08 Å) and three longer (3.27 Å) Tb–Ge bond lengths. Cu is bonded in a 9-coordinate geometry to six equivalent Tb and three equivalent Cu atoms. All Cu–Cu bond lengths are 2.48 Å. Ge is bonded in a 9-coordinate geometry to six equivalent Tb and three equivalent Ge atoms. All Ge–Ge bond lengths are 2.50 Å.