cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1664855
title: Materials Data on LaBiS2O by Materials Project

description: LaOBiS2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. La3+ is bonded in a 4-coordinate geometry to four equivalent S2- and four equivalent O2- atoms. All La–S bond lengths are 3.21 Å. All La–O bond lengths are 2.38 Å. Bi3+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing BiS6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Bi–S bond distances ranging from 2.52–3.43 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to five equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing SBi5 square pyramids. In the second S2- site, S2- is bonded in a 1-coordinate geometry to four equivalent La3+ and one Bi3+ atom. O2- is bonded to four equivalent La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra.
DOI: 10.17188/1664856
title: Materials Data on PrIn5Co by Materials Project

description: PrCoIn5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Pr is bonded to twelve In atoms to form PrIn12 cuboctahedra that share corners with four equivalent PrIn12 cuboctahedra, faces with four equivalent PrIn12 cuboctahedra, and faces with four equivalent InPr4In8 cuboctahedra. There are four shorter (3.29 Å) and eight longer (3.31 Å) Pr–In bond lengths. Co is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Co–In bond lengths are 2.74 Å. There are two inequivalent In sites. In the first In site, In is bonded to four equivalent Pr and eight equivalent In atoms to form distorted InPr4In8 cuboctahedra that share corners with four equivalent InPr4In8 cuboctahedra, faces with four equivalent PrIn12 cuboctahedra, and faces with four equivalent InPr4In8 cuboctahedra. All In–In bond lengths are 3.31 Å. In the second In site, In is bonded in a 4-coordinate geometry to two equivalent Pr, two equivalent Co, and seven In atoms. There are one shorter (2.90 Å) and four longer (3.29 Å) In–In bond lengths.
DOI: 10.17188/1664857
title: Materials Data on Li3V3P8O29 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: 10.17188/1664859
title: Materials Data on Rb2NaAsCl6 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: 10.17188/1664860
title: Materials Data on AlH7C2SCl4 by Materials Project

description: AlCl4C2H7S crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight AlCl4 clusters and eight C2H7S clusters. In each AlCl4 cluster, Al3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Al–Cl bond distances ranging from 2.15–2.18 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In each C2H7S cluster, there are two inequivalent C2- sites. In the first C2- site, C2- is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. The C–S bond length is 1.80 Å. In the second C2- site, C2- is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. The C–S bond length is 1.80 Å. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one S2- atom. The H–S bond length is 1.36 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. S2- is bonded in a distorted single-bond geometry to two C2- and one H1+ atom.
DOI: 10.17188/1664861
title: Materials Data on Li3Yb3(TeO6)2 by Materials Project

description: Li3Yb3(TeO6)2 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with four equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Li–O bond lengths are 1.93 Å. Yb3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.42 Å) and four longer (2.49 Å) Yb–O bond lengths. Te6+ is bonded to six equivalent O2- atoms to form TeO6 octahedra that share corners with six equivalent LiO4 tetrahedra. All Te–O bond lengths are 1.94 Å. O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Yb3+, and one Te6+ atom.
DOI: 10.17188/1664862
title: Materials Data on Li2FeP2O7 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: 10.17188/1664865
title: Materials Data on LiSmSe2 by Materials Project

description: LiSmSe2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Li1+ is bonded to six Se2- atoms to form LiSe6 octahedra that share corners with six equivalent LiSe6 octahedra, edges with four equivalent LiSe6 octahedra, and edges with eight equivalent SmSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.84 Å) and four longer (2.95 Å) Li–Se bond lengths. Sm3+ is bonded to six Se2- atoms to form SmSe6 octahedra that share corners with six equivalent SmSe6 octahedra, edges with four equivalent SmSe6 octahedra, and edges with eight equivalent LiSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.84 Å) and four longer (2.95 Å) Sm–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Li1+ and four equivalent Sm3+ atoms to form a mixture of corner and edge-sharing SeLi2Sm4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Se2- site, Se2- is bonded to four equivalent Li1+ and two equivalent Sm3+ atoms to form SeLi4Sm2 octahedra that share corners with six equivalent SeLi4Sm2 octahedra and edges with twelve SeLi2Sm4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1664866
title: Materials Data on NdGeIr by Materials Project

description: NdIrGe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to six equivalent Ir and six equivalent Ge atoms. There are a spread of Nd–Ir bond distances ranging from 3.01–3.33 Å. There are a spread of Nd–Ge bond distances ranging from 3.12–3.24 Å. Ir is bonded in a 10-coordinate geometry to six equivalent Nd and four equivalent Ge atoms. There are a spread of Ir–Ge bond distances ranging from 2.60–2.72 Å. Ge is bonded in a 10-coordinate geometry to six equivalent Nd and four equivalent Ir atoms.
DOI: 10.17188/1664867
title: Materials Data on Sm23Mg4Rh7 by Materials Project

description: Mg4Sm23Rh7 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to three equivalent Mg and nine Sm atoms to form face-sharing MgSm9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.11 Å. There are a spread of Mg–Sm bond distances ranging from 3.41–3.65 Å. In the second Mg site, Mg is bonded to three Mg and nine Sm atoms to form a mixture of face and corner-sharing MgSm9Mg3 cuboctahedra. Both Mg–Mg bond lengths are 3.16 Å. There are a spread of Mg–Sm bond distances ranging from 3.39–3.67 Å. There are nine inequivalent Sm sites. In the first Sm site, Sm is bonded in a distorted bent 150 degrees geometry to two Mg and two equivalent Rh atoms. Both Sm–Rh bond lengths are 2.86 Å. In the second Sm site, Sm is bonded in a distorted T-shaped geometry to three Rh atoms. There are two shorter (2.92 Å) and one longer (2.99 Å) Sm–Rh bond lengths. In the third Sm site, Sm is bonded in a bent 150 degrees geometry to two equivalent Mg and two Rh atoms. There are one shorter (2.82 Å) and one longer (2.87 Å) Sm–Rh bond lengths. In the fourth Sm site, Sm is bonded in a 3-coordinate geometry to three Mg and three Rh atoms. All Sm–Rh bond lengths are 2.87 Å. In the fifth Sm site, Sm is bonded in a 3-coordinate geometry to one Mg and two equivalent Rh atoms. Both Sm–Rh bond lengths are 3.60 Å. In the sixth Sm site, Sm is bonded in a 3-coordinate geometry to three equivalent Rh atoms. All Sm–Rh bond lengths are 2.90 Å. In the seventh Sm site, Sm is bonded in a distorted water-like geometry to one Mg and four Rh atoms. There are two shorter (2.84 Å) and two longer (3.56 Å) Sm–Rh bond lengths. In the eighth Sm site, Sm is bonded in a 4-coordinate geometry to two equivalent Mg and two Rh atoms. There are one shorter (3.47 Å) and one longer (3.60 Å) Sm–Rh bond lengths. In the ninth Sm site, Sm is bonded in a 3-coordinate geometry to three equivalent Mg and three equivalent Rh atoms. All Sm–Rh bond lengths are 2.86 Å. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a 6-coordinate geometry to nine Sm atoms. In the second Rh site, Rh is bonded in a 6-coordinate geometry to eight Sm atoms. In the third Rh site, Rh is bonded in a 6-coordinate geometry to nine Sm atoms.
DOI: 10.17188/1664869
title: Materials Data on NaCoN by Materials Project

description: NaCoN crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two NaCoN sheets oriented in the (1, 0, 0) direction. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a water-like geometry to two N3- atoms. There are one shorter (2.37 Å) and one longer (2.50 Å) Na–N bond lengths. In the second Na1+ site, Na1+ is bonded in a distorted T-shaped geometry to three N3- atoms. There are a spread of Na–N bond distances ranging from 2.38–2.85 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a bent 150 degrees geometry to two N3- atoms. There is one shorter (1.63 Å) and one longer (1.87 Å) Co–N bond length. In the second Co2+ site, Co2+ is bonded in a bent 150 degrees geometry to two equivalent N3- atoms. Both Co–N bond lengths are 1.77 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a rectangular see-saw-like geometry to three Na1+ and one Co2+ atom. In the second N3- site, N3- is bonded in a 5-coordinate geometry to two Na1+ and three Co2+ atoms.
DOI: 10.17188/1664870
title: Materials Data on K2NaSbBr6 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: 10.17188/1664871
title: Materials Data on Rb2CuBrCl3 by Materials Project

description: Rb2CuBrCl3 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Aea2 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to four equivalent Br1- and five Cl1- atoms. All Rb–Br bond lengths are 3.66 Å. There are four shorter (3.43 Å) and one longer (3.47 Å) Rb–Cl bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to one Br1- and eight Cl1- atoms. The Rb–Br bond length is 3.45 Å. There are a spread of Rb–Cl bond distances ranging from 3.37–3.66 Å. Cu2+ is bonded to one Br1- and five Cl1- atoms to form corner-sharing CuBrCl5 octahedra. The corner-sharing octahedral tilt angles are 2°. The Cu–Br bond length is 2.55 Å. There are a spread of Cu–Cl bond distances ranging from 2.27–2.90 Å. Br1- is bonded in a 6-coordinate geometry to five Rb1+ and one Cu2+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to five Rb1+ and one Cu2+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Rb1+ and two equivalent Cu2+ atoms.
DOI: 10.17188/1664872
title: Materials Data on K2Pd3S2 by Materials Project

description: K2Pd3S2 crystallizes in the orthorhombic Fddd space group. The structure is two-dimensional and consists of four K2Pd3S2 sheets oriented in the (0, 0, 1) direction. K is bonded in a 4-coordinate geometry to three equivalent Pd and two equivalent S atoms. There are a spread of K–Pd bond distances ranging from 3.10–3.52 Å. There are one shorter (3.27 Å) and one longer (3.37 Å) K–S bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 1-coordinate geometry to three equivalent K, four Pd, and one S atom. There are a spread of Pd–Pd bond distances ranging from 2.65–2.93 Å. The Pd–S bond length is 2.30 Å. In the second Pd site, Pd is bonded in a distorted linear geometry to four equivalent Pd and two equivalent S atoms. Both Pd–S bond lengths are 2.38 Å. S is bonded in a 5-coordinate geometry to two equivalent K, two Pd, and one S atom. The S–S bond length is 2.21 Å.
DOI: 10.17188/1664873
title: Materials Data on Th2B15 by Materials Project

description: Th2B15 is Calcium hexaboride-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded in a 12-coordinate geometry to twenty-four B atoms. There are a spread of Th–B bond distances ranging from 2.96–3.08 Å. In the second Th site, Th is bonded in a 12-coordinate geometry to twenty-four B atoms. There are a spread of Th–B bond distances ranging from 3.01–3.03 Å. There are eight inequivalent B sites. In the first B site, B is bonded in a 1-coordinate geometry to four equivalent Th and five B atoms. There is one shorter (1.63 Å) and four longer (1.75 Å) B–B bond length. In the second B site, B is bonded in a 1-coordinate geometry to four equivalent Th and five B atoms. There is one shorter (1.62 Å) and four longer (1.76 Å) B–B bond length. In the third B site, B is bonded in a 1-coordinate geometry to four equivalent Th and five B atoms. All B–B bond lengths are 1.76 Å. In the fourth B site, B is bonded in a 1-coordinate geometry to four equivalent Th and five B atoms. All B–B bond lengths are 1.75 Å. In the fifth B site, B is bonded in a 5-coordinate geometry to five B atoms. There is one shorter (1.66 Å) and four longer (1.75 Å) B–B bond length. In the sixth B site, B is bonded in a 7-coordinate geometry to two equivalent Th and five B atoms. There is one shorter (1.66 Å) and two longer (1.74 Å) B–B bond length. In the seventh B site, B is bonded in a 1-coordinate geometry to four Th and five B atoms. There is one shorter (1.63 Å) and two longer (1.76 Å) B–B bond length. In the eighth B site, B is bonded in a 1-coordinate geometry to four equivalent Th and five B atoms. There is one shorter (1.63 Å) and two longer (1.76 Å) B–B bond length.
DOI: 10.17188/1664874
title: Materials Data on CeNiGe by Materials Project

description: CeNiGe is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ce is bonded to six equivalent Ni and six equivalent Ge atoms to form a mixture of edge and face-sharing CeNi6Ge6 cuboctahedra. All Ce–Ni bond lengths are 3.10 Å. All Ce–Ge bond lengths are 3.10 Å. Ni is bonded in a 9-coordinate geometry to six equivalent Ce and three equivalent Ge atoms. All Ni–Ge bond lengths are 2.43 Å. Ge is bonded in a 9-coordinate geometry to six equivalent Ce and three equivalent Ni atoms.
DOI: 10.17188/1664876
title: Materials Data on K3Al2(AsO4)3 by Materials Project

description: K3Al2(AsO4)3 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.71–3.08 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.68–3.36 Å. In the third K1+ site, K1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.63–2.86 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four AsO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.76–1.78 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four AsO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.76–1.78 Å. There are three inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three AlO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.68–1.74 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three AlO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.67–1.73 Å. In the third As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two AlO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.69–1.77 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and one As5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one As5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Al3+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Al3+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Al3+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+, one Al3+, and one As5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Al3+, and one As5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one As5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one As5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Al3+, and one As5+ atom.
DOI: 10.17188/1664878
title: Materials Data on Mg2Sn by Materials Project

description: Mg2Sn crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with twelve equivalent SnMg6 cuboctahedra, corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with two equivalent SnMg6 cuboctahedra, and faces with six equivalent MgMg12 cuboctahedra. There are six shorter (3.17 Å) and six longer (3.31 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded to three equivalent Mg and three equivalent Sn atoms to form distorted MgMg3Sn3 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with twelve MgMg12 cuboctahedra, and faces with two MgMg3Sn3 cuboctahedra. All Mg–Sn bond lengths are 3.19 Å. In the third Mg site, Mg is bonded to six equivalent Sn atoms to form distorted MgSn6 cuboctahedra that share corners with twelve equivalent MgMg3Sn3 cuboctahedra, edges with six equivalent MgSn6 cuboctahedra, and faces with two equivalent MgMg3Sn3 cuboctahedra. All Mg–Sn bond lengths are 3.18 Å. Sn is bonded to six Mg atoms to form distorted SnMg6 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, corners with six equivalent SnMg6 cuboctahedra, edges with six equivalent SnMg6 cuboctahedra, a faceface with one MgMg12 cuboctahedra, and a faceface with one SnMg6 cuboctahedra.
DOI: 10.17188/1664879
title: Materials Data on ZnH7C3NO6 by Materials Project

description: ZnH3(CO2)3NH4 crystallizes in the monoclinic C2 space group. The structure is three-dimensional and consists of four ammonium molecules and one ZnH3(CO2)3 framework. In the ZnH3(CO2)3 framework, Zn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.13–2.20 Å. There are four inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. Both C–O bond lengths are 1.27 Å. In the second C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two equivalent O2- atoms. The C–H bond length is 1.11 Å. Both C–O bond lengths are 1.27 Å. In the third C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. Both C–O bond lengths are 1.27 Å. In the fourth C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two equivalent O2- atoms. The C–H bond length is 1.11 Å. Both C–O bond lengths are 1.27 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one C2+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one C2+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one C2+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one C2+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one C2+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one C2+ atom.
DOI: 10.17188/1664880
title: Materials Data on PrCuGe by Materials Project

description: PrCuGe is hexagonal omega structure-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Pr is bonded to six equivalent Cu and six equivalent Ge atoms to form a mixture of edge and face-sharing PrCu6Ge6 cuboctahedra. All Pr–Cu bond lengths are 3.21 Å. All Pr–Ge bond lengths are 3.21 Å. Cu is bonded in a 3-coordinate geometry to six equivalent Pr and three equivalent Ge atoms. All Cu–Ge bond lengths are 2.45 Å. Ge is bonded in a 3-coordinate geometry to six equivalent Pr and three equivalent Cu atoms.