cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1692967
title: Materials Data on Zn3(PO6)2 by Materials Project

description: Zn3(PO6)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 3-coordinate geometry to five O atoms. There are three shorter (1.92 Å) and two longer (2.51 Å) Zn–O bond lengths. In the second Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra and corners with four equivalent PO4 tetrahedra. There is two shorter (1.93 Å) and two longer (2.01 Å) Zn–O bond length. P is bonded to four O atoms to form PO4 tetrahedra that share corners with four equivalent ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two equivalent O atoms. Both O–O bond lengths are 1.29 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Zn and one P atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Zn and one P atom. In the fourth O site, O is bonded in a single-bond geometry to one Zn atom. In the fifth O site, O is bonded in a trigonal planar geometry to two equivalent Zn and one P atom. In the sixth O site, O is bonded in an L-shaped geometry to one Zn and one O atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Zn and one P atom.
DOI: 10.17188/1692968
title: Materials Data on EuPuRh2 by Materials Project

description: PuEuRh2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pu is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Pu–Rh bond lengths are 2.99 Å. Eu is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Eu–Rh bond lengths are 2.99 Å. Rh is bonded in a body-centered cubic geometry to four equivalent Pu and four equivalent Eu atoms.
DOI: 10.17188/1692969
title: Materials Data on CsNaMo(HO2)2 by Materials Project

description: CsNaMo(HO2)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to one H1+ and six O2- atoms. The Cs–H bond length is 3.24 Å. There are a spread of Cs–O bond distances ranging from 2.95–3.48 Å. Na1+ is bonded in a 2-coordinate geometry to four H1+ and two equivalent O2- atoms. There are a spread of Na–H bond distances ranging from 2.58–2.68 Å. There are one shorter (2.23 Å) and one longer (2.24 Å) Na–O bond lengths. Mo4+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.79 Å) and one longer (1.85 Å) Mo–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a 1-coordinate geometry to one Cs1+ and two equivalent Na1+ atoms. In the second H1+ site, H1+ is bonded in a 2-coordinate geometry to two equivalent Na1+ atoms. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cs1+ and one Mo4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Mo4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+, two equivalent Na1+, and one Mo4+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Cs1+ and one Mo4+ atom.
DOI: 10.17188/1692970
title: Materials Data on K3MgCu2F9 by Materials Project

description: K3MgCu2F9 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve F1- atoms to form KF12 cuboctahedra that share corners with twelve KF12 cuboctahedra, faces with six KF12 cuboctahedra, faces with four equivalent MgF6 octahedra, and faces with four equivalent CuF6 octahedra. There are eight shorter (2.87 Å) and four longer (2.89 Å) K–F bond lengths. In the second K1+ site, K1+ is bonded to twelve F1- atoms to form KF12 cuboctahedra that share corners with twelve KF12 cuboctahedra, faces with six KF12 cuboctahedra, and faces with eight equivalent CuF6 octahedra. There are four shorter (2.87 Å) and eight longer (2.88 Å) K–F bond lengths. Mg2+ is bonded to six F1- atoms to form MgF6 octahedra that share corners with two equivalent CuF6 octahedra, corners with four equivalent MgF6 octahedra, and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.02 Å) and four longer (2.03 Å) Mg–F bond lengths. Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share a cornercorner with one MgF6 octahedra, corners with five equivalent CuF6 octahedra, and faces with eight KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Cu–F bond distances ranging from 2.03–2.06 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Mg2+ atoms. In the second F1- site, F1- is bonded in a distorted linear geometry to four K1+ and two equivalent Cu2+ atoms. In the third F1- site, F1- is bonded in a distorted linear geometry to four equivalent K1+, one Mg2+, and one Cu2+ atom. In the fourth F1- site, F1- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Cu2+ atoms.
DOI: 10.17188/1692972
title: Materials Data on Sc2CoGe2 by Materials Project

description: Sc2CoGe2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 2-coordinate geometry to four equivalent Co and seven Ge atoms. There are a spread of Sc–Co bond distances ranging from 2.87–3.01 Å. There are a spread of Sc–Ge bond distances ranging from 2.75–3.17 Å. In the second Sc site, Sc is bonded in a 6-coordinate geometry to two equivalent Co and six Ge atoms. Both Sc–Co bond lengths are 3.12 Å. There are a spread of Sc–Ge bond distances ranging from 2.73–2.93 Å. Co is bonded in a 4-coordinate geometry to six Sc and four Ge atoms. There are a spread of Co–Ge bond distances ranging from 2.32–2.45 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to six Sc, three equivalent Co, and one Ge atom. The Ge–Ge bond length is 2.61 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to seven Sc, one Co, and one Ge atom. The Ge–Ge bond length is 2.62 Å.
DOI: 10.17188/1692973
title: Materials Data on MgZn2 by Materials Project

description: MgZn2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg is bonded to six equivalent Mg and six Zn atoms to form distorted MgMg6Zn6 cuboctahedra that share corners with six equivalent MgMg6Zn6 cuboctahedra, corners with twelve ZnMg4Zn8 cuboctahedra, edges with four equivalent MgMg6Zn6 cuboctahedra, edges with fourteen ZnMg4Zn8 cuboctahedra, faces with eight equivalent MgMg6Zn6 cuboctahedra, and faces with twelve ZnMg4Zn8 cuboctahedra. All Mg–Mg bond lengths are 2.97 Å. There are a spread of Mg–Zn bond distances ranging from 2.86–3.00 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to four equivalent Mg and eight Zn atoms to form distorted ZnMg4Zn8 cuboctahedra that share corners with six equivalent MgMg6Zn6 cuboctahedra, corners with twelve ZnMg4Zn8 cuboctahedra, edges with three equivalent MgMg6Zn6 cuboctahedra, edges with fifteen ZnMg4Zn8 cuboctahedra, faces with eight equivalent MgMg6Zn6 cuboctahedra, and faces with twelve ZnMg4Zn8 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.75–2.97 Å. In the second Zn site, Zn is bonded to two equivalent Mg and ten Zn atoms to form distorted ZnMg2Zn10 cuboctahedra that share corners with six equivalent MgMg6Zn6 cuboctahedra, corners with twelve ZnMg4Zn8 cuboctahedra, edges with seven equivalent ZnMg4Zn8 cuboctahedra, edges with eleven equivalent MgMg6Zn6 cuboctahedra, faces with four equivalent MgMg6Zn6 cuboctahedra, and faces with sixteen ZnMg4Zn8 cuboctahedra. There are two shorter (2.77 Å) and two longer (2.97 Å) Zn–Zn bond lengths.
DOI: 10.17188/1692974
title: Materials Data on K2AmCl5 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: 10.17188/1692975
title: Materials Data on UAg2P2H2CO8 by Materials Project

description: UAg2CP2H2O8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with five PCO3 tetrahedra. There are a spread of U–O bond distances ranging from 1.83–2.56 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.25–2.79 Å. In the second Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ag–O bond distances ranging from 2.32–2.67 Å. C4- is bonded in a distorted tetrahedral geometry to two P5+ and two H1+ atoms. There is one shorter (1.81 Å) and one longer (1.82 Å) C–P bond length. Both C–H bond lengths are 1.10 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one C4- and three O2- atoms to form PCO3 tetrahedra that share corners with three equivalent UO7 pentagonal bipyramids and a cornercorner with one PCO3 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P5+ site, P5+ is bonded to one C4- and three O2- atoms to form PCO3 tetrahedra that share corners with two equivalent UO7 pentagonal bipyramids and a cornercorner with one PCO3 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one Ag1+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one U6+ and one Ag1+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one U6+, one Ag1+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one U6+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one U6+, one Ag1+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+, two equivalent Ag1+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one U6+, one Ag1+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ag1+ and one P5+ atom.
DOI: 10.17188/1692976
title: Materials Data on Mg3Si4 by Materials Project

description: Mg3Si4 is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first 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 2.84–3.20 Å. In the second Mg site, Mg is bonded in a 6-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.16 Å. In the third Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.69–2.87 Å. In the fourth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–2.94 Å. In the fifth 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 2.79–3.11 Å. In the sixth Mg site, Mg is bonded in a 4-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.83–3.14 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.39–2.66 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to four Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.65–2.94 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. The Si–Si bond length is 2.52 Å. In the fourth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. The Si–Si bond length is 2.41 Å. In the fifth Si site, Si is bonded in a 10-coordinate geometry to six Mg and three Si atoms. The Si–Si bond length is 2.53 Å. In the sixth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. The Si–Si bond length is 2.45 Å. In the seventh Si site, Si is bonded in a 6-coordinate geometry to four Mg and three Si atoms. The Si–Si bond length is 2.44 Å. In the eighth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms.
DOI: 10.17188/1692977
title: Materials Data on PmZnRh2 by Materials Project

description: PmRh2Zn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pm is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Pm–Rh bond lengths are 2.84 Å. Rh is bonded in a body-centered cubic geometry to four equivalent Pm and four equivalent Zn atoms. All Rh–Zn bond lengths are 2.84 Å. Zn is bonded in a body-centered cubic geometry to eight equivalent Rh atoms.
DOI: 10.17188/1692978
title: Materials Data on LiGa(SeO3)2 by Materials Project

description: LiGa(SeO3)2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.01 Å) and two longer (2.03 Å) Li–O bond lengths. Ga3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ga–O bond distances ranging from 1.99–2.03 Å. Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.75 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ga3+, and one Se4+ atom. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Ga3+, and one Se4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one Se4+ atom.
DOI: 10.17188/1692979
title: Materials Data on K2CaNi(NO2)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: 10.17188/1692980
title: Materials Data on CaMn7O12 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: 10.17188/1692981
title: Materials Data on Na2FeO3 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: 10.17188/1692982
title: Materials Data on Sr3Ca(CuO2)4 by Materials Project

description: Sr3Ca(CuO2)4 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.61 Å) and two longer (2.67 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Sr–O bond lengths are 2.61 Å. Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.52 Å) and four longer (2.61 Å) Ca–O bond lengths. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–1.98 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is three shorter (1.97 Å) and one longer (1.98 Å) Cu–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Ca2+, and two equivalent Cu2+ atoms to form distorted OSr2Ca2Cu2 octahedra that share corners with fourteen OSr2Ca2Cu2 octahedra, edges with four OSr2Ca2Cu2 octahedra, and faces with four OCa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the second O2- site, O2- is bonded to four Sr2+ and two equivalent Cu2+ atoms to form OSr4Cu2 octahedra that share corners with fourteen OSr2Ca2Cu2 octahedra, edges with four OSr2Ca2Cu2 octahedra, and faces with four OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the third O2- site, O2- is bonded to four equivalent Ca2+ and two equivalent Cu2+ atoms to form distorted OCa4Cu2 octahedra that share corners with fourteen OSr2Ca2Cu2 octahedra, edges with four equivalent OCa4Cu2 octahedra, and faces with four equivalent OSr2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–64°. In the fourth O2- site, O2- is bonded to four equivalent Sr2+ and two Cu2+ atoms to form OSr4Cu2 octahedra that share corners with fourteen OSr2Ca2Cu2 octahedra, edges with four equivalent OSr4Cu2 octahedra, and faces with four OSr2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the fifth O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Cu2+ atoms to form a mixture of corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°.
DOI: 10.17188/1692983
title: Materials Data on Dy6Fe23 by Materials Project

description: Dy6Fe23 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to twelve Fe atoms. There are a spread of Dy–Fe bond distances ranging from 2.89–3.05 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted q6 geometry to three equivalent Dy and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.46–2.61 Å. In the second Fe site, Fe is bonded in a body-centered cubic geometry to eight equivalent Fe atoms. All Fe–Fe bond lengths are 2.54 Å. In the third Fe site, Fe is bonded to four equivalent Dy and eight Fe atoms to form a mixture of face and corner-sharing FeDy4Fe8 cuboctahedra. All Fe–Fe bond lengths are 2.63 Å. In the fourth Fe site, Fe is bonded in a 10-coordinate geometry to three equivalent Dy and ten Fe atoms. All Fe–Fe bond lengths are 2.93 Å.
DOI: 10.17188/1692984
title: Materials Data on Ba2V2CuBrO8 by Materials Project

description: Ba2V2CuO8Br crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to ten O2- and one Br1- atom. There are a spread of Ba–O bond distances ranging from 2.68–3.24 Å. The Ba–Br bond length is 3.31 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to seven O2- and three equivalent Br1- atoms. There are a spread of Ba–O bond distances ranging from 2.91–3.02 Å. There are one shorter (3.37 Å) and two longer (3.48 Å) Ba–Br bond lengths. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent CuO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of V–O bond distances ranging from 1.69–1.80 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent CuO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of V–O bond distances ranging from 1.70–1.85 Å. Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four VO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.83–2.42 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+, one V5+, and one Br1- atom. The O–Br bond length is 3.51 Å. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, two V5+, and three equivalent Br1- atoms. There are two shorter (3.42 Å) and one longer (3.50 Å) O–Br bond lengths. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one V5+, and two equivalent Cu3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, two equivalent Cu3+, and one Br1- atom. The O–Br bond length is 3.30 Å. In the fifth O2- site, O2- is bonded in a single-bond geometry to four Ba2+ and one V5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ba2+, one V5+, and one Cu3+ atom. Br1- is bonded in a 5-coordinate geometry to four Ba2+ and six O2- atoms.
DOI: 10.17188/1692985
title: Materials Data on Li2VFe(P2O7)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: 10.17188/1692986
title: Materials Data on Sc2InAu by Materials Project

description: Sc2AuIn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Sc2AuIn ribbons oriented in the (1, 0, 0) direction. Sc is bonded in a linear geometry to one Au and one In atom. The Sc–Au bond length is 2.68 Å. The Sc–In bond length is 2.89 Å. Au is bonded in a linear geometry to two equivalent Sc atoms. In is bonded in a linear geometry to two equivalent Sc atoms.