cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1751778
title: Materials Data on YbIO9 by Materials Project

description: YbO9I crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Yb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Yb–O bond distances ranging from 2.35–2.74 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Yb and one I atom. The O–I bond length is 1.85 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one O and one I atom. The O–O bond length is 1.28 Å. The O–I bond length is 2.23 Å. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Yb and one I atom. The O–I bond length is 1.90 Å. In the fourth O site, O is bonded in an L-shaped geometry to one Yb and one O atom. The O–O bond length is 1.29 Å. In the fifth O site, O is bonded in a bent 120 degrees geometry to two O atoms. The O–O bond length is 1.30 Å. In the sixth O site, O is bonded in a water-like geometry to one Yb and one I atom. The O–I bond length is 1.85 Å. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Yb and one O atom. In the eighth O site, O is bonded in a water-like geometry to one Yb and one O atom. In the ninth O site, O is bonded in a water-like geometry to one Yb and one I atom. The O–I bond length is 1.85 Å. I is bonded in a square pyramidal geometry to five O atoms.
DOI: 10.5281/zenodo.4499540
title: PR Rejection Reasons -- Hexo and ESLint Case Studies

description: A dataset of manually annotated pull request rejection reasons. Target projects: Hexo and ESLint (hosted on GitHub).
DOI: 10.17188/1751779
title: Materials Data on V2Co2Se2O11 by Materials Project

description: V2Co2Se2O11 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.67–2.10 Å. Co4+ is bonded to six O2- atoms to form edge-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.08–2.15 Å. There are two inequivalent Se2+ sites. In the first Se2+ site, Se2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.74 Å) and one longer (1.75 Å) Se–O bond length. In the second Se2+ site, Se2+ is bonded in a 3-coordinate geometry to three O2- atoms. There is one shorter (1.69 Å) and two longer (1.80 Å) Se–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent V5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co4+ and one Se2+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Co4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent V5+ and one Se2+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co4+ and one Se2+ atom. In the sixth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Co4+ and one Se2+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one Co4+ atom.
DOI: 10.17188/1751780
title: Materials Data on Sr4GeAs4 by Materials Project

description: Sr4GeAs4 crystallizes in the cubic P-43n space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six As3- atoms to form distorted SrAs6 octahedra that share corners with six SrAs6 octahedra, corners with three GeAs4 tetrahedra, edges with twelve SrAs6 octahedra, and a faceface with one GeAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–16°. There are a spread of Sr–As bond distances ranging from 3.17–3.37 Å. In the second Sr2+ site, Sr2+ is bonded to six As3- atoms to form SrAs6 octahedra that share corners with six equivalent SrAs6 octahedra, corners with three equivalent GeAs4 tetrahedra, edges with twelve SrAs6 octahedra, and a faceface with one GeAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–15°. There are three shorter (3.21 Å) and three longer (3.37 Å) Sr–As bond lengths. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four equivalent As3- atoms to form GeAs4 tetrahedra that share corners with twelve SrAs6 octahedra and faces with four equivalent SrAs6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. All Ge–As bond lengths are 2.48 Å. In the second Ge4+ site, Ge4+ is bonded to four equivalent As3- atoms to form GeAs4 tetrahedra that share corners with twelve equivalent SrAs6 octahedra and faces with four equivalent SrAs6 octahedra. The corner-sharing octahedral tilt angles are 54°. All Ge–As bond lengths are 2.47 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded to six Sr2+ and one Ge4+ atom to form a mixture of distorted edge, corner, and face-sharing AsSr6Ge pentagonal bipyramids. In the second As3- site, As3- is bonded to six Sr2+ and one Ge4+ atom to form a mixture of distorted edge, corner, and face-sharing AsSr6Ge pentagonal bipyramids.
DOI: 10.17188/1751781
title: Materials Data on Li2Ti2VO6 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: 10.17188/1751782
title: Materials Data on CeYFe17 by Materials Project

description: CeYFe17 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ce is bonded in a 8-coordinate geometry to twenty Fe atoms. There are a spread of Ce–Fe bond distances ranging from 2.96–3.21 Å. Y is bonded in a 6-coordinate geometry to eighteen Fe atoms. There are a spread of Y–Fe bond distances ranging from 2.97–3.28 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Ce and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.38–2.79 Å. In the second Fe site, Fe is bonded to one Ce, two equivalent Y, and nine Fe atoms to form a mixture of corner, edge, and face-sharing FeCeY2Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.45–2.61 Å. In the third Fe site, Fe is bonded to two equivalent Ce and ten Fe atoms to form a mixture of corner, edge, and face-sharing FeCe2Fe10 cuboctahedra. All Fe–Fe bond lengths are 2.46 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to one Ce, one Y, and ten Fe atoms. There are one shorter (2.47 Å) and one longer (2.57 Å) Fe–Fe bond lengths.
DOI: 10.17188/1751783
title: Materials Data on Ru2(CN2)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: 10.17188/1751784
title: Materials Data on Mn3(PO7)2 by Materials Project

description: Mn3(PO7)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Mn6+ sites. In the first Mn6+ site, Mn6+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four PO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.89–2.05 Å. In the second Mn6+ site, Mn6+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four PO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.89–2.09 Å. In the third Mn6+ site, Mn6+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.61–2.24 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of P–O bond distances ranging from 1.54–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mn6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Mn6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Mn6+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn6+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn6+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn6+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Mn6+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn6+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn6+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn6+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn6+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a water-like geometry to two Mn6+ atoms. In the thirteenth O2- site, O2- is bonded in a water-like geometry to two Mn6+ atoms. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Mn6+ atom.
DOI: 10.17188/1751785
title: Materials Data on Cr3Ag8(IO6)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: 10.17188/1751786
title: Materials Data on La3TaCo2O9 by Materials Project

description: La3Co2TaO9 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.32–3.00 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.30–2.87 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.36–3.00 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 30–33°. There are a spread of Ta–O bond distances ranging from 1.99–2.02 Å. There are three inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 29–33°. There are a spread of Co–O bond distances ranging from 2.07–2.18 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 29–31°. There are a spread of Co–O bond distances ranging from 2.04–2.19 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 29–30°. There are a spread of Co–O bond distances ranging from 2.11–2.14 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Co2+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Ta5+, and one Co2+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Ta5+, and one Co2+ atom. In the fourth O2- site, O2- is bonded to two La3+, one Ta5+, and one Co2+ atom to form distorted corner-sharing OLa2TaCo tetrahedra. In the fifth O2- site, O2- is bonded to two La3+ and two Co2+ atoms to form distorted corner-sharing OLa2Co2 tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+, one Ta5+, and one Co2+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Co2+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Ta5+, and one Co2+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+, one Ta5+, and one Co2+ atom.
DOI: 10.17188/1751787
title: Materials Data on Mn2VN3 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: 10.17188/1751788
title: Materials Data on Y2Mn3Si5 by Materials Project

description: Y2Mn3Si5 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Y3+ is bonded in a 9-coordinate geometry to nine Si+2.40- atoms. There are a spread of Y–Si bond distances ranging from 2.79–3.11 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six Si+2.40- atoms to form a mixture of distorted face, edge, and corner-sharing MnSi6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Mn–Si bond distances ranging from 2.36–2.42 Å. In the second Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six Si+2.40- atoms. There are four shorter (2.39 Å) and two longer (2.62 Å) Mn–Si bond lengths. There are three inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 7-coordinate geometry to three equivalent Y3+, four Mn2+, and two equivalent Si+2.40- atoms. Both Si–Si bond lengths are 2.50 Å. In the second Si+2.40- site, Si+2.40- is bonded in a 11-coordinate geometry to four equivalent Y3+, three Mn2+, and four Si+2.40- atoms. Both Si–Si bond lengths are 2.72 Å. In the third Si+2.40- site, Si+2.40- is bonded in a 10-coordinate geometry to four equivalent Y3+ and four equivalent Mn2+ atoms.
DOI: 10.17188/1751789
title: Materials Data on Li5VP2(O4F)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: 10.17188/1751790
title: Materials Data on ErMn3(FeSn2)3 by Materials Project

description: ErMn3(FeSn2)3 crystallizes in the hexagonal P6mm space group. The structure is three-dimensional. Er is bonded to six equivalent Fe and eight Sn atoms to form distorted ErFe6Sn8 hexagonal bipyramids that share faces with twelve equivalent FeEr2Fe4Sn6 cuboctahedra and faces with six equivalent ErFe6Sn8 hexagonal bipyramids. All Er–Fe bond lengths are 3.53 Å. There are a spread of Er–Sn bond distances ranging from 3.02–3.15 Å. Mn is bonded in a 12-coordinate geometry to six Sn atoms. There are a spread of Mn–Sn bond distances ranging from 2.73–2.84 Å. Fe is bonded to two equivalent Er, four equivalent Fe, and six Sn atoms to form distorted FeEr2Fe4Sn6 cuboctahedra that share corners with four equivalent FeEr2Fe4Sn6 cuboctahedra, edges with two equivalent FeEr2Fe4Sn6 cuboctahedra, faces with eight equivalent FeEr2Fe4Sn6 cuboctahedra, and faces with four equivalent ErFe6Sn8 hexagonal bipyramids. All Fe–Fe bond lengths are 2.73 Å. There are a spread of Fe–Sn bond distances ranging from 2.73–2.84 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to one Er, six equivalent Mn, and one Sn atom. The Sn–Sn bond length is 2.97 Å. In the second Sn site, Sn is bonded in a 8-coordinate geometry to one Er, six equivalent Fe, and one Sn atom. In the third Sn site, Sn is bonded in a 12-coordinate geometry to three equivalent Er, three equivalent Mn, and three equivalent Fe atoms. In the fourth Sn site, Sn is bonded in a 6-coordinate geometry to three equivalent Mn and three equivalent Fe atoms.
DOI: 10.17188/1751792
title: Materials Data on Co5CuN4 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: 10.17188/1751793
title: Materials Data on K2InCuCl6 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: 10.17188/1751794
title: Materials Data on SnRh3 by Materials Project

description: Rh3Sn is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Rh sites. In the first Rh site, Rh is bonded to eight equivalent Rh and four equivalent Sn atoms to form distorted RhSn4Rh8 cuboctahedra that share corners with four equivalent SnRh12 cuboctahedra, corners with fourteen equivalent RhSn4Rh8 cuboctahedra, edges with six equivalent SnRh12 cuboctahedra, edges with twelve equivalent RhSn4Rh8 cuboctahedra, faces with four equivalent SnRh12 cuboctahedra, and faces with sixteen RhSn4Rh8 cuboctahedra. There are a spread of Rh–Rh bond distances ranging from 2.77–2.90 Å. There are two shorter (2.81 Å) and two longer (2.84 Å) Rh–Sn bond lengths. In the second Rh site, Rh is bonded to eight equivalent Rh and four equivalent Sn atoms to form distorted RhSn4Rh8 cuboctahedra that share corners with four equivalent SnRh12 cuboctahedra, corners with fourteen RhSn4Rh8 cuboctahedra, edges with six equivalent SnRh12 cuboctahedra, edges with twelve equivalent RhSn4Rh8 cuboctahedra, faces with four equivalent SnRh12 cuboctahedra, and faces with sixteen RhSn4Rh8 cuboctahedra. There are a spread of Rh–Rh bond distances ranging from 2.77–2.90 Å. There are two shorter (2.81 Å) and two longer (2.84 Å) Rh–Sn bond lengths. Sn is bonded to twelve Rh atoms to form SnRh12 cuboctahedra that share corners with six equivalent SnRh12 cuboctahedra, corners with twelve RhSn4Rh8 cuboctahedra, edges with eighteen RhSn4Rh8 cuboctahedra, faces with eight equivalent SnRh12 cuboctahedra, and faces with twelve RhSn4Rh8 cuboctahedra.
DOI: 10.17188/1751795
title: Materials Data on MgSi2 by Materials Project

description: MgSi2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.09 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–2.99 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 7-coordinate geometry to three equivalent Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.41–2.94 Å. In the second Si site, Si is bonded in a 10-coordinate geometry to four Mg and six Si atoms. There are a spread of Si–Si bond distances ranging from 2.62–2.86 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to three Mg and five Si atoms. In the fourth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are one shorter (2.61 Å) and one longer (2.67 Å) Si–Si bond lengths.
DOI: 10.17188/1751796
title: Materials Data on Nd3In4Ge by Materials Project

description: Nd3In4Ge crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 2-coordinate geometry to eight equivalent In and two equivalent Ge atoms. All Nd–In bond lengths are 3.44 Å. Both Nd–Ge bond lengths are 3.02 Å. In the second Nd site, Nd is bonded in a 8-coordinate geometry to eight equivalent In and two equivalent Ge atoms. There are a spread of Nd–In bond distances ranging from 3.19–3.91 Å. Both Nd–Ge bond lengths are 3.22 Å. In is bonded in a 5-coordinate geometry to six Nd and four equivalent In atoms. There are a spread of In–In bond distances ranging from 3.00–3.43 Å. Ge is bonded to six Nd atoms to form corner-sharing GeNd6 octahedra. The corner-sharing octahedra tilt angles range from 0–38°.
DOI: 10.17188/1751798
title: Materials Data on Li4Ti5VO12 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: 10.17188/1751799
title: Materials Data on UO4 by Materials Project

description: UO4 crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two UO4 sheets oriented in the (0, 1, 0) direction. U is bonded to eight O atoms to form distorted edge-sharing UO8 hexagonal bipyramids. There are two shorter (1.82 Å) and six longer (2.31 Å) U–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three equivalent U atoms. In the second O site, O is bonded in a single-bond geometry to one U atom.
DOI: 10.17188/1751800
title: Materials Data on Mo3N2O11 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: 10.17188/1751801
title: Materials Data on Ba(CuSb)2 by Materials Project

description: BaCu2Sb2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Sb3- atoms. There are four shorter (3.53 Å) and four longer (3.68 Å) Ba–Sb bond lengths. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four equivalent Sb3- atoms to form a mixture of edge and corner-sharing CuSb4 tetrahedra. All Cu–Sb bond lengths are 2.71 Å. In the second Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to five Sb3- atoms. There are one shorter (2.65 Å) and four longer (2.74 Å) Cu–Sb bond lengths. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 4-coordinate geometry to four equivalent Ba2+ and four equivalent Cu2+ atoms. In the second Sb3- site, Sb3- is bonded in a 9-coordinate geometry to four equivalent Ba2+ and five Cu2+ atoms.
DOI: 10.17188/1751803
title: Materials Data on Zr2CuTc by Materials Project

description: Zr2TcCu crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Zr2TcCu ribbons oriented in the (1, 0, 0) direction. Zr is bonded in a linear geometry to one Tc and one Cu atom. The Zr–Tc bond length is 2.28 Å. The Zr–Cu bond length is 2.69 Å. Tc is bonded in a linear geometry to two equivalent Zr atoms. Cu is bonded in a linear geometry to two equivalent Zr atoms.