cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1718677
title: Materials Data on MgTa3 by Materials Project

description: MgTa3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded to twelve Ta atoms to form MgTa12 cuboctahedra that share corners with six equivalent MgTa12 cuboctahedra, corners with twelve TaMg4Ta8 cuboctahedra, edges with eighteen TaMg4Ta8 cuboctahedra, faces with eight equivalent MgTa12 cuboctahedra, and faces with twelve TaMg4Ta8 cuboctahedra. There are six shorter (2.98 Å) and six longer (2.99 Å) Mg–Ta bond lengths. There are two inequivalent Ta sites. In the first Ta site, Ta is bonded to four equivalent Mg and eight Ta atoms to form TaMg4Ta8 cuboctahedra that share corners with four equivalent MgTa12 cuboctahedra, corners with fourteen TaMg4Ta8 cuboctahedra, edges with six equivalent MgTa12 cuboctahedra, edges with twelve TaMg4Ta8 cuboctahedra, faces with four equivalent MgTa12 cuboctahedra, and faces with sixteen TaMg4Ta8 cuboctahedra. There are a spread of Ta–Ta bond distances ranging from 2.90–3.05 Å. In the second Ta site, Ta is bonded to four equivalent Mg and eight equivalent Ta atoms to form TaMg4Ta8 cuboctahedra that share corners with four equivalent MgTa12 cuboctahedra, corners with fourteen TaMg4Ta8 cuboctahedra, edges with six equivalent MgTa12 cuboctahedra, edges with twelve equivalent TaMg4Ta8 cuboctahedra, faces with four equivalent MgTa12 cuboctahedra, and faces with sixteen TaMg4Ta8 cuboctahedra.
DOI: 10.17188/1718678
title: Materials Data on Tl3Ge by Materials Project

description: Tl3Ge is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Tl is bonded to eight equivalent Tl and four equivalent Ge atoms to form distorted TlTl8Ge4 cuboctahedra that share corners with twelve equivalent TlTl8Ge4 cuboctahedra, edges with eight equivalent GeTl12 cuboctahedra, edges with sixteen equivalent TlTl8Ge4 cuboctahedra, faces with four equivalent GeTl12 cuboctahedra, and faces with fourteen equivalent TlTl8Ge4 cuboctahedra. All Tl–Tl bond lengths are 3.41 Å. All Tl–Ge bond lengths are 3.41 Å. Ge is bonded to twelve equivalent Tl atoms to form distorted GeTl12 cuboctahedra that share corners with twelve equivalent GeTl12 cuboctahedra, edges with twenty-four equivalent TlTl8Ge4 cuboctahedra, faces with six equivalent GeTl12 cuboctahedra, and faces with twelve equivalent TlTl8Ge4 cuboctahedra.
DOI: 10.17188/1718679
title: Materials Data on Er2CdCu2 by Materials Project

description: Er2Cu2Cd crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Er is bonded in a 6-coordinate geometry to six equivalent Cu and four equivalent Cd atoms. There are two shorter (2.85 Å) and four longer (2.91 Å) Er–Cu bond lengths. All Er–Cd bond lengths are 3.32 Å. Cu is bonded in a 9-coordinate geometry to six equivalent Er, one Cu, and two equivalent Cd atoms. The Cu–Cu bond length is 2.50 Å. Both Cu–Cd bond lengths are 3.03 Å. Cd is bonded to eight equivalent Er and four equivalent Cu atoms to form a mixture of face and corner-sharing CdEr8Cu4 cuboctahedra.
DOI: 10.17188/1718680
title: Materials Data on Na2ZrSi3O10 by Materials Project

description: Na2ZrSi3O10 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to five O atoms to form distorted NaO5 trigonal bipyramids that share a cornercorner with one ZrO6 octahedra, corners with three SiO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, and an edgeedge with one ZrO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Na–O bond distances ranging from 2.33–2.83 Å. In the second Na site, Na is bonded in a 4-coordinate geometry to three O atoms. There are a spread of Na–O bond distances ranging from 2.39–2.51 Å. Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Zr–O bond distances ranging from 2.09–2.17 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent ZrO6 octahedra, corners with two SiO4 tetrahedra, and corners with two equivalent NaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 46–58°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent ZrO6 octahedra, corners with two SiO4 tetrahedra, and a cornercorner with one NaO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Na, one Zr, and one Si atom. In the second O site, O is bonded in a distorted trigonal planar geometry to one Na, one Zr, and one Si atom. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na, one Zr, and one Si atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Zr, and one Si atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to two equivalent Na atoms. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to two Si atoms. In the seventh O site, O is bonded in a bent 120 degrees geometry to two Si atoms. In the eighth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Zr, and one Si atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to two Si atoms. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Zr, and one Si atom.
DOI: 10.17188/1718681
title: Materials Data on HfSn2 by Materials Project

description: HfSn2 is Titanium Disilicide-like structured and crystallizes in the hexagonal P6_222 space group. The structure is three-dimensional. Hf is bonded in a distorted q6 geometry to ten equivalent Sn atoms. There are a spread of Hf–Sn bond distances ranging from 3.02–3.21 Å. Sn is bonded in a 10-coordinate geometry to five equivalent Hf and five equivalent Sn atoms. There are a spread of Sn–Sn bond distances ranging from 3.02–3.22 Å.
DOI: 10.17188/1718682
title: Materials Data on Nd2(CuAg)5 by Materials Project

description: Nd2(AgCu)5 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 6-coordinate geometry to ten Ag and eight equivalent Cu atoms. There are a spread of Nd–Ag bond distances ranging from 3.12–3.46 Å. All Nd–Cu bond lengths are 3.55 Å. In the second Nd site, Nd is bonded in a distorted hexagonal planar geometry to six Ag and twelve Cu atoms. There are two shorter (3.02 Å) and four longer (3.06 Å) Nd–Ag bond lengths. There are eight shorter (3.45 Å) and four longer (3.46 Å) Nd–Cu bond lengths. There are three inequivalent Ag sites. In the first Ag site, Ag is bonded in a 12-coordinate geometry to three Nd, two equivalent Ag, and six Cu atoms. Both Ag–Ag bond lengths are 3.01 Å. There are four shorter (2.69 Å) and two longer (2.73 Å) Ag–Cu bond lengths. In the second Ag site, Ag is bonded in a 12-coordinate geometry to three Nd, five Ag, and four equivalent Cu atoms. There are two shorter (2.80 Å) and one longer (3.35 Å) Ag–Ag bond lengths. All Ag–Cu bond lengths are 2.71 Å. In the third Ag site, Ag is bonded to four equivalent Nd, four equivalent Ag, and four equivalent Cu atoms to form AgNd4Cu4Ag4 cuboctahedra that share corners with four equivalent AgNd4Cu4Ag4 cuboctahedra, corners with twelve CuNd4Cu3Ag5 cuboctahedra, edges with two equivalent AgNd4Cu4Ag4 cuboctahedra, edges with eight equivalent CuNd4Cu3Ag5 cuboctahedra, faces with two equivalent AgNd4Cu4Ag4 cuboctahedra, and faces with eight equivalent CuNd4Cu3Ag5 cuboctahedra. All Ag–Cu bond lengths are 2.77 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to four equivalent Nd, four equivalent Ag, and four equivalent Cu atoms to form CuNd4Cu4Ag4 cuboctahedra that share corners with four equivalent AgNd4Cu4Ag4 cuboctahedra, corners with twelve CuNd4Cu3Ag5 cuboctahedra, edges with ten CuNd4Cu4Ag4 cuboctahedra, and faces with ten CuNd4Cu4Ag4 cuboctahedra. All Cu–Cu bond lengths are 2.61 Å. In the second Cu site, Cu is bonded to four Nd, five Ag, and three Cu atoms to form CuNd4Cu3Ag5 cuboctahedra that share corners with two equivalent AgNd4Cu4Ag4 cuboctahedra, corners with fourteen CuNd4Cu4Ag4 cuboctahedra, edges with two equivalent AgNd4Cu4Ag4 cuboctahedra, edges with eight CuNd4Cu4Ag4 cuboctahedra, faces with two equivalent AgNd4Cu4Ag4 cuboctahedra, and faces with eight CuNd4Cu4Ag4 cuboctahedra. There are one shorter (2.61 Å) and one longer (2.66 Å) Cu–Cu bond lengths.
DOI: 10.17188/1718683
title: Materials Data on LaFeNi4 by Materials Project

description: LaNi4Fe crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. La is bonded in a 6-coordinate geometry to three equivalent Fe and fifteen Ni atoms. All La–Fe bond lengths are 2.91 Å. There are three shorter (2.91 Å) and twelve longer (3.21 Å) La–Ni bond lengths. Fe is bonded to three equivalent La and nine Ni atoms to form distorted FeLa3Ni9 cuboctahedra that share corners with twenty-one NiLa3Fe3Ni6 cuboctahedra, edges with six equivalent FeLa3Ni9 cuboctahedra, faces with two equivalent FeLa3Ni9 cuboctahedra, and faces with twenty-one NiLa3Fe3Ni6 cuboctahedra. There are six shorter (2.46 Å) and three longer (2.91 Å) Fe–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to three equivalent La, three equivalent Fe, and six equivalent Ni atoms to form distorted NiLa3Fe3Ni6 cuboctahedra that share corners with nine equivalent FeLa3Ni9 cuboctahedra, corners with twelve equivalent NiLa4Fe2Ni6 cuboctahedra, edges with six equivalent NiLa3Fe3Ni6 cuboctahedra, faces with three equivalent FeLa3Ni9 cuboctahedra, and faces with twenty NiLa3Fe3Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.46 Å. In the second Ni site, Ni is bonded to four equivalent La, two equivalent Fe, and six Ni atoms to form NiLa4Fe2Ni6 cuboctahedra that share corners with four equivalent FeLa3Ni9 cuboctahedra, corners with twenty NiLa3Fe3Ni6 cuboctahedra, edges with ten equivalent NiLa4Fe2Ni6 cuboctahedra, faces with six equivalent FeLa3Ni9 cuboctahedra, and faces with sixteen NiLa3Fe3Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.52 Å.
DOI: 10.17188/1718684
title: Materials Data on Cs2RbSbI6 by Materials Project

description: Cs2RbSbI6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent I1- atoms to form distorted CsI12 cuboctahedra that share corners with twelve equivalent CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, faces with four equivalent RbI6 octahedra, and faces with four equivalent SbI6 octahedra. All Cs–I bond lengths are 4.62 Å. Rb1+ is bonded to six equivalent I1- atoms to form RbI6 octahedra that share corners with six equivalent SbI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Rb–I bond lengths are 3.49 Å. Sb3+ is bonded to six equivalent I1- atoms to form SbI6 octahedra that share corners with six equivalent RbI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sb–I bond lengths are 3.03 Å. I1- is bonded in a linear geometry to four equivalent Cs1+, one Rb1+, and one Sb3+ atom.
DOI: 10.17188/1718685
title: Materials Data on Sm(GePt)2 by Materials Project

description: Sm(PtGe)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to eight Pt and eight Ge atoms. There are four shorter (3.32 Å) and four longer (3.35 Å) Sm–Pt bond lengths. There are four shorter (3.30 Å) and four longer (3.32 Å) Sm–Ge bond lengths. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 4-coordinate geometry to four equivalent Sm and four equivalent Ge atoms. All Pt–Ge bond lengths are 2.56 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to four equivalent Sm and five Ge atoms. There are one shorter (2.45 Å) and four longer (2.52 Å) Pt–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent Sm and four equivalent Pt atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Sm and five Pt atoms.
DOI: 10.17188/1718686
title: Materials Data on KSi2N3 by Materials Project

description: KSi2N3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. K1+ is bonded in a 12-coordinate geometry to ten N3- atoms. There are a spread of K–N bond distances ranging from 2.69–3.05 Å. Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.68–1.81 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to four equivalent K1+ and two equivalent Si4+ atoms. In the second N3- site, N3- is bonded in a distorted trigonal planar geometry to three equivalent K1+ and three equivalent Si4+ atoms.
DOI: 10.17188/1718687
title: Materials Data on Fe(ClO2)2 by Materials Project

description: FeCl2(O)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Fe is bonded in a distorted square co-planar geometry to four O and two equivalent Cl atoms. There are two shorter (2.03 Å) and two longer (2.09 Å) Fe–O bond lengths. Both Fe–Cl bond lengths are 2.88 Å. There are two inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Fe and one Cl atom. The O–Cl bond length is 1.58 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Fe and one Cl atom. The O–Cl bond length is 1.58 Å. Cl is bonded in a distorted trigonal non-coplanar geometry to one Fe and two O atoms.
DOI: 10.17188/1718688
title: Materials Data on Sc(AsO)2 by Materials Project

description: Sc(AsO)2 crystallizes in the tetragonal I4_1/amd space group. The structure is zero-dimensional and consists of eight Sc(AsO)2 clusters. Sc2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Sc–O bond lengths are 1.96 Å. As1+ is bonded in a single-bond geometry to one O2- atom. The As–O bond length is 1.78 Å. O2- is bonded in a distorted linear geometry to one Sc2+ and one As1+ atom.
DOI: 10.17188/1718689
title: Materials Data on KBP2PbO8 by Materials Project

description: KBPbP2O8 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.36 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four PO4 tetrahedra. There is one shorter (1.46 Å) and three longer (1.47 Å) B–O bond length. Pb2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.43–2.69 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 two equivalent BO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent BO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Pb2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Pb2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Pb2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Pb2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one B3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one B3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+, one B3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one B3+, and one P5+ atom.
DOI: 10.17188/1718690
title: Materials Data on NaHoP2O7 by Materials Project

description: NaHoP2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.47–2.69 Å. Ho3+ is bonded to six O2- atoms to form HoO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ho–O bond distances ranging from 2.18–2.30 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 three equivalent HoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–51°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent HoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–56°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Ho3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Ho3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Ho3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ho3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ho3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Ho3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms.
DOI: 10.17188/1718691
title: Materials Data on Co3H2Se3O10 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: 10.17188/1718693
title: Materials Data on FeNi by Materials Project

description: NiFe is alpha La-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six equivalent Fe and six equivalent Ni atoms to form FeFe6Ni6 cuboctahedra that share corners with twelve FeFe6Ni6 cuboctahedra, edges with twelve FeFe6Ni6 cuboctahedra, edges with twelve equivalent NiFe6Ni6 cuboctahedra, faces with six equivalent FeFe6Ni6 cuboctahedra, and faces with twelve equivalent NiFe6Ni6 cuboctahedra. All Fe–Fe bond lengths are 2.52 Å. All Fe–Ni bond lengths are 2.53 Å. In the second Fe site, Fe is bonded to six equivalent Fe and six Ni atoms to form FeFe6Ni6 cuboctahedra that share corners with five equivalent NiFe6Ni10 cuboctahedra, corners with twelve FeFe6Ni6 cuboctahedra, edges with ten NiFe6Ni6 cuboctahedra, edges with twelve FeFe6Ni6 cuboctahedra, faces with six equivalent FeFe6Ni6 cuboctahedra, and faces with fifteen NiFe6Ni6 cuboctahedra. All Fe–Fe bond lengths are 2.52 Å. All Fe–Ni bond lengths are 2.53 Å. In the third Fe site, Fe is bonded to six equivalent Fe and six Ni atoms to form FeFe6Ni6 cuboctahedra that share corners with five equivalent NiFe6Ni10 cuboctahedra, corners with twelve FeFe6Ni6 cuboctahedra, edges with ten NiFe6Ni6 cuboctahedra, edges with twelve FeFe6Ni6 cuboctahedra, faces with six equivalent FeFe6Ni6 cuboctahedra, and faces with fifteen NiFe6Ni6 cuboctahedra. All Fe–Fe bond lengths are 2.52 Å. All Fe–Ni bond lengths are 2.53 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to six Fe and six equivalent Ni atoms to form NiFe6Ni6 cuboctahedra that share corners with twelve NiFe6Ni6 cuboctahedra, edges with twelve FeFe6Ni6 cuboctahedra, edges with twelve NiFe6Ni6 cuboctahedra, faces with six equivalent NiFe6Ni6 cuboctahedra, and faces with twelve FeFe6Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.52 Å. In the second Ni site, Ni is bonded to six Fe and ten equivalent Ni atoms to form NiFe6Ni10 cuboctahedra that share corners with ten FeFe6Ni6 cuboctahedra, corners with twelve NiFe6Ni6 cuboctahedra, edges with eight FeFe6Ni6 cuboctahedra, edges with sixteen NiFe6Ni6 cuboctahedra, faces with sixteen equivalent NiFe6Ni10 cuboctahedra, and faces with eighteen FeFe6Ni6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.52–5.03 Å.
DOI: 10.17188/1718695
title: Materials Data on BaGd2Sc2O7 by Materials Project

description: BaGd2Sc2O7 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.12 Å. Gd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Gd–O bond distances ranging from 2.21–2.55 Å. Sc3+ is bonded to six O2- atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedra tilt angles range from 9–34°. There are a spread of Sc–O bond distances ranging from 2.06–2.28 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Gd3+, and two equivalent Sc3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Gd3+ and two equivalent Sc3+ atoms. In the third O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Gd3+, and two equivalent Sc3+ atoms to form edge-sharing OBa2Gd2Sc2 octahedra. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+ and two equivalent Sc3+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Gd3+ and one Sc3+ atom.
DOI: 10.17188/1718696
title: Materials Data on CdRh2Pb by Materials Project

description: Rh2CdPb crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Rh2CdPb ribbons oriented in the (1, 0, 0) direction. Rh is bonded in a linear geometry to one Cd and one Pb atom. The Rh–Cd bond length is 2.72 Å. The Rh–Pb bond length is 2.54 Å. Cd is bonded in a linear geometry to two equivalent Rh atoms. Pb is bonded in a linear geometry to two equivalent Rh atoms.
DOI: 10.17188/1718697
title: Materials Data on Li2TiFeO4 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