cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1680737
title: Materials Data on Ce2(AgSb)3 by Materials Project

description: Ce2(AgSb)3 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ce3+ is bonded in a linear geometry to one Ag1+ and one Sb3- atom. The Ce–Ag bond length is 3.03 Å. The Ce–Sb bond length is 3.06 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to one Ce3+, four equivalent Ag1+, and one Sb3- atom to form distorted AgCeAg4Sb octahedra that share a cornercorner with one SbCeAgSb4 octahedra, corners with five equivalent AgCeAg4Sb octahedra, edges with four equivalent AgCeAg4Sb octahedra, and edges with four equivalent SbAg2Sb4 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–Ag bond lengths are 3.02 Å. The Ag–Sb bond length is 2.81 Å. In the second Ag1+ site, Ag1+ is bonded to four equivalent Ag1+ and two equivalent Sb3- atoms to form AgAg4Sb2 octahedra that share corners with four equivalent AgAg4Sb2 octahedra, edges with four equivalent AgAg4Sb2 octahedra, and edges with eight equivalent SbCeAgSb4 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–Ag bond lengths are 3.02 Å. Both Ag–Sb bond lengths are 2.73 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded to one Ce3+, one Ag1+, and four equivalent Sb3- atoms to form distorted SbCeAgSb4 octahedra that share a cornercorner with one AgCeAg4Sb octahedra, corners with five equivalent SbCeAgSb4 octahedra, edges with four equivalent AgAg4Sb2 octahedra, and edges with four equivalent SbCeAgSb4 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sb–Sb bond lengths are 3.02 Å. In the second Sb3- site, Sb3- is bonded to two equivalent Ag1+ and four equivalent Sb3- atoms to form SbAg2Sb4 octahedra that share corners with four equivalent SbAg2Sb4 octahedra, edges with four equivalent SbAg2Sb4 octahedra, and edges with eight equivalent AgCeAg4Sb octahedra. The corner-sharing octahedral tilt angles are 0°. All Sb–Sb bond lengths are 3.02 Å.
DOI: 10.17188/1680739
title: Materials Data on V7C2(NO8)2 by Materials Project

description: V7O16(CN)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of four hydrogen cyanide molecules and two V7O16 sheets oriented in the (0, 0, 1) direction. In each V7O16 sheet, there are seven inequivalent V+4.29+ sites. In the first V+4.29+ site, V+4.29+ is bonded in a 1-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.61–2.47 Å. In the second V+4.29+ site, V+4.29+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.59–2.02 Å. In the third V+4.29+ site, V+4.29+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.59–2.01 Å. In the fourth V+4.29+ site, V+4.29+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.60–2.01 Å. In the fifth V+4.29+ site, V+4.29+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.83 Å) and three longer (1.84 Å) V–O bond length. In the sixth V+4.29+ site, V+4.29+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.60–2.02 Å. In the seventh V+4.29+ site, V+4.29+ is bonded in a 1-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.61–2.49 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three V+4.29+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.29+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three V+4.29+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.29+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+4.29+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.29+ atoms. In the seventh O2- site, O2- is bonded in a single-bond geometry to one V+4.29+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one V+4.29+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+4.29+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+4.29+ atoms. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.29+ atoms. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one V+4.29+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+4.29+ atoms. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one V+4.29+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one V+4.29+ atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one V+4.29+ atom.
DOI: 10.17188/1680740
title: Materials Data on BaSb2 by Materials Project

description: BaSb2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten Sb1- atoms. There are a spread of Ba–Sb bond distances ranging from 3.70–3.84 Å. There are two inequivalent Sb1- sites. In the first Sb1- site, Sb1- is bonded in a 8-coordinate geometry to five equivalent Ba2+ and three Sb1- atoms. There are one shorter (2.99 Å) and two longer (3.04 Å) Sb–Sb bond lengths. In the second Sb1- site, Sb1- is bonded in a 8-coordinate geometry to five equivalent Ba2+ and three Sb1- atoms. The Sb–Sb bond length is 2.99 Å.
DOI: 10.17188/1680741
title: Materials Data on V9NiO15 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: 10.17188/1680742
title: Materials Data on LiFe4(PO4)4 by Materials Project

description: LiFe4(PO4)4 crystallizes in the orthorhombic Imm2 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 (2.09 Å) Li–O bond lengths. There are two inequivalent Fe+2.75+ sites. In the first Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.93–2.18 Å. In the second Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.18 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There is two shorter (1.52 Å) and two longer (1.59 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There is two shorter (1.52 Å) and two longer (1.58 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe+2.75+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe+2.75+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe+2.75+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.75+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Fe+2.75+ and one P5+ atom. In the sixth O2- site, O2- is bonded to one Li1+, two equivalent Fe+2.75+, and one P5+ atom to form distorted edge-sharing OLiFe2P tetrahedra. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.75+ and one P5+ atom.
DOI: 10.17188/1680743
title: Materials Data on Fe2P2H6C2O13 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: 10.17188/1680744
title: Materials Data on I by Materials Project

description: I crystallizes in the orthorhombic Fmmm space group. The structure is two-dimensional and consists of two I sheets oriented in the (0, 0, 1) direction. I is bonded in a square co-planar geometry to four equivalent I atoms. All I–I bond lengths are 3.24 Å.
DOI: 10.17188/1680745
title: Materials Data on Y2(Ga3Ru)3 by Materials Project

description: Y2(RuGa3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Y is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Y–Ga bond distances ranging from 3.05–3.20 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Ru–Ga bond distances ranging from 2.57–2.64 Å. In the second Ru site, Ru is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Ru–Ga bond distances ranging from 2.60–2.63 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Y, two equivalent Ru, and six Ga atoms. There are four shorter (2.73 Å) and two longer (2.75 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 3-coordinate geometry to three equivalent Y, three Ru, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.76–3.00 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Y, three Ru, and five Ga atoms. There are one shorter (2.71 Å) and two longer (2.83 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Y, two equivalent Ru, and six Ga atoms. The Ga–Ga bond length is 2.73 Å.
DOI: 10.17188/1680746
title: Materials Data on Li8CrO6 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: 10.17188/1680747
title: Materials Data on Ce23Cd4Ir7 by Materials Project

description: Ce23Ir7Cd4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are nine inequivalent Ce sites. In the first Ce site, Ce is bonded in a distorted bent 150 degrees geometry to two equivalent Ir and two Cd atoms. Both Ce–Ir bond lengths are 2.82 Å. There are one shorter (3.56 Å) and one longer (3.61 Å) Ce–Cd bond lengths. In the second Ce site, Ce is bonded in a distorted T-shaped geometry to three Ir atoms. There are two shorter (2.88 Å) and one longer (2.96 Å) Ce–Ir bond lengths. In the third Ce site, Ce is bonded in a distorted bent 150 degrees geometry to two Ir and two equivalent Cd atoms. There are one shorter (2.81 Å) and one longer (2.83 Å) Ce–Ir bond lengths. Both Ce–Cd bond lengths are 3.54 Å. In the fourth Ce site, Ce is bonded in a 3-coordinate geometry to three Ir and three Cd atoms. There are two shorter (2.88 Å) and one longer (2.89 Å) Ce–Ir bond lengths. There are two shorter (3.48 Å) and one longer (3.53 Å) Ce–Cd bond lengths. In the fifth Ce site, Ce is bonded in a 3-coordinate geometry to two equivalent Ir and one Cd atom. Both Ce–Ir bond lengths are 3.56 Å. The Ce–Cd bond length is 3.35 Å. In the sixth Ce site, Ce is bonded in a 3-coordinate geometry to three equivalent Ir atoms. All Ce–Ir bond lengths are 2.97 Å. In the seventh Ce site, Ce is bonded in a 2-coordinate geometry to four Ir and one Cd atom. There are two shorter (2.86 Å) and two longer (3.49 Å) Ce–Ir bond lengths. The Ce–Cd bond length is 3.34 Å. In the eighth Ce site, Ce is bonded in a 4-coordinate geometry to two Ir and two equivalent Cd atoms. There are one shorter (3.41 Å) and one longer (3.58 Å) Ce–Ir bond lengths. Both Ce–Cd bond lengths are 3.36 Å. In the ninth Ce site, Ce is bonded in a 3-coordinate geometry to three equivalent Ir and three equivalent Cd atoms. All Ce–Ir bond lengths are 2.89 Å. All Ce–Cd bond lengths are 3.47 Å. There are three inequivalent Ir sites. In the first Ir site, Ir is bonded in a 6-coordinate geometry to nine Ce atoms. In the second Ir site, Ir is bonded in a 6-coordinate geometry to eight Ce atoms. In the third Ir site, Ir is bonded in a 6-coordinate geometry to nine Ce atoms. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to nine Ce and three equivalent Cd atoms to form distorted face-sharing CdCe9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.12 Å. In the second Cd site, Cd is bonded to nine Ce and three Cd atoms to form a mixture of distorted corner and face-sharing CdCe9Cd3 cuboctahedra. Both Cd–Cd bond lengths are 3.15 Å.
DOI: 10.17188/1680748
title: Materials Data on La2MgSe4 by Materials Project

description: MgLa2Se4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to four Se2- atoms to form MgSe4 tetrahedra that share corners with six LaSe6 octahedra and edges with three LaSe6 octahedra. The corner-sharing octahedra tilt angles range from 60–62°. There are a spread of Mg–Se bond distances ranging from 2.55–2.62 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to six Se2- atoms to form LaSe6 octahedra that share corners with four equivalent LaSe6 octahedra, corners with two equivalent MgSe4 tetrahedra, edges with four LaSe6 octahedra, and edges with two equivalent MgSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are four shorter (3.00 Å) and two longer (3.05 Å) La–Se bond lengths. In the second La3+ site, La3+ is bonded to six Se2- atoms to form LaSe6 octahedra that share corners with eight LaSe6 octahedra, corners with four equivalent MgSe4 tetrahedra, edges with two equivalent LaSe6 octahedra, and an edgeedge with one MgSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are a spread of La–Se bond distances ranging from 2.98–3.07 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three La3+ atoms. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three La3+ atoms. In the third Se2- site, Se2- is bonded to one Mg2+ and three La3+ atoms to form distorted corner-sharing SeLa3Mg tetrahedra.
DOI: 10.17188/1680749
title: Materials Data on K3SmGa3B12S12I by Materials Project

description: K3SmGa3B12S12I crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to four S2- and two equivalent I1- atoms. There are two shorter (3.33 Å) and two longer (3.62 Å) K–S bond lengths. Both K–I bond lengths are 3.65 Å. Sm2+ is bonded to six equivalent S2- atoms to form SmS6 octahedra that share corners with six equivalent GaS4 tetrahedra. All Sm–S bond lengths are 2.85 Å. Ga+2.67+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with two equivalent SmS6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are two shorter (2.26 Å) and two longer (2.37 Å) Ga–S bond lengths. There are two inequivalent B1+ sites. In the first B1+ site, B1+ is bonded in a single-bond geometry to one S2- atom. The B–S bond length is 1.85 Å. In the second B1+ site, B1+ is bonded in a single-bond geometry to one S2- atom. The B–S bond length is 1.88 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to one K1+, one Ga+2.67+, and one B1+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one K1+, one Sm2+, one Ga+2.67+, and one B1+ atom. I1- is bonded to six equivalent K1+ atoms to form face-sharing IK6 octahedra.
DOI: 10.17188/1680751
title: Materials Data on BaCoO2 by Materials Project

description: BaCoO2 is Cuprite-derived structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional and consists of eight barium molecules and one Lix0CoO2 framework. In the Lix0CoO2 framework, Co2+ is bonded to four equivalent O2- atoms to form corner-sharing CoO4 tetrahedra. All Co–O bond lengths are 1.87 Å. O2- is bonded in a linear geometry to two equivalent Co2+ atoms.
DOI: 10.17188/1680752
title: Materials Data on FeMo2H4NO8 by Materials Project

description: Fe(MoO4)2NH4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four ammonium molecules and one Fe(MoO4)2 framework. In the Fe(MoO4)2 framework, there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 18–37°. There are a spread of Mo–O bond distances ranging from 1.74–1.83 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 33–34°. There are a spread of Mo–O bond distances ranging from 1.74–1.83 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.03 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom.
DOI: 10.17188/1680753
title: Materials Data on Cd3InAu12 by Materials Project

description: Au12Cd3In is Uranium Silicide-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are three inequivalent Au+0.75- sites. In the first Au+0.75- site, Au+0.75- is bonded to two equivalent Cd2+ and two equivalent In3+ atoms to form a mixture of distorted corner and face-sharing AuCd2In2 cuboctahedra. Both Au–Cd bond lengths are 2.99 Å. Both Au–In bond lengths are 2.98 Å. In the second Au+0.75- site, Au+0.75- is bonded in a distorted see-saw-like geometry to four Cd2+ atoms. There are two shorter (2.98 Å) and two longer (2.99 Å) Au–Cd bond lengths. In the third Au+0.75- site, Au+0.75- is bonded in a distorted square co-planar geometry to three Cd2+ and one In3+ atom. All Au–Cd bond lengths are 2.98 Å. The Au–In bond length is 2.99 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to twelve Au+0.75- atoms to form CdAu12 cuboctahedra that share corners with six equivalent CdAu12 cuboctahedra, corners with six equivalent InAu12 cuboctahedra, and faces with six equivalent CdAu12 cuboctahedra. In the second Cd2+ site, Cd2+ is bonded to twelve Au+0.75- atoms to form CdAu12 cuboctahedra that share corners with six equivalent CdAu12 cuboctahedra, faces with three equivalent InAu12 cuboctahedra, and faces with five CdAu12 cuboctahedra. In3+ is bonded to twelve Au+0.75- atoms to form InAu12 cuboctahedra that share corners with six equivalent CdAu12 cuboctahedra, corners with six equivalent InAu12 cuboctahedra, and faces with six equivalent CdAu12 cuboctahedra.
DOI: 10.17188/1680754
title: Materials Data on Tb5(Ge5Rh2)2 by Materials Project

description: Tb5(Rh2Ge5)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are three inequivalent Tb sites. In the first Tb site, Tb is bonded in a 8-coordinate geometry to four equivalent Rh and twelve Ge atoms. All Tb–Rh bond lengths are 3.23 Å. There are eight shorter (3.01 Å) and four longer (3.36 Å) Tb–Ge bond lengths. In the second Tb site, Tb is bonded to four equivalent Rh and eight Ge atoms to form face-sharing TbGe8Rh4 cuboctahedra. All Tb–Rh bond lengths are 3.13 Å. There are a spread of Tb–Ge bond distances ranging from 2.96–3.13 Å. In the third Tb site, Tb is bonded in a 8-coordinate geometry to four equivalent Rh and ten Ge atoms. All Tb–Rh bond lengths are 3.35 Å. There are a spread of Tb–Ge bond distances ranging from 3.26–3.34 Å. Rh is bonded in a 10-coordinate geometry to five Tb and five Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.45–2.58 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Tb, two equivalent Rh, and one Ge atom. The Ge–Ge bond length is 2.46 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to five Tb, two equivalent Rh, and one Ge atom. The Ge–Ge bond length is 2.57 Å. In the third Ge site, Ge is bonded in a 2-coordinate geometry to four Tb and two equivalent Rh atoms.
DOI: 10.17188/1680755
title: Materials Data on YbSiPd2 by Materials Project

description: YbPd2Si crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Yb is bonded in a 2-coordinate geometry to ten equivalent Pd and three equivalent Si atoms. There are a spread of Yb–Pd bond distances ranging from 2.91–3.43 Å. There are a spread of Yb–Si bond distances ranging from 2.97–3.00 Å. Pd is bonded in a 12-coordinate geometry to five equivalent Yb, four equivalent Pd, and three equivalent Si atoms. There are a spread of Pd–Pd bond distances ranging from 2.74–3.10 Å. There are a spread of Pd–Si bond distances ranging from 2.49–2.56 Å. Si is bonded in a 9-coordinate geometry to three equivalent Yb and six equivalent Pd atoms.
DOI: 10.17188/1680756
title: Materials Data on Cr2Ag2O7 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