cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1676546
title: Materials Data on CaAl2Si2(ClO4)2 by Materials Project

description: CaAl2Si2(O4Cl)2 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to three equivalent O and three equivalent Cl atoms. All Ca–O bond lengths are 2.32 Å. All Ca–Cl bond lengths are 2.85 Å. In the second Ca site, Ca is bonded in a 6-coordinate geometry to three equivalent O and three equivalent Cl atoms. All Ca–O bond lengths are 2.39 Å. All Ca–Cl bond lengths are 2.81 Å. In the third Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are three shorter (2.46 Å) and three longer (2.85 Å) Ca–O bond lengths. Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.82 Å. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.72 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Si atoms. In the second O site, O is bonded to two Ca and two equivalent Al atoms to form distorted edge-sharing OCa2Al2 tetrahedra. In the third O site, O is bonded in a 4-coordinate geometry to two Ca and two equivalent Si atoms. In the fourth O site, O is bonded in a linear geometry to one Al and one Si atom. In the fifth O site, O is bonded in a linear geometry to one Al and one Si atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to two equivalent Al atoms. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Ca atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Ca atom.
DOI: 10.17188/1676547
title: Materials Data on ZrTi4(PbO3)5 by Materials Project

description: ZrTi4(PbO3)5 crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. Zr4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are one shorter (1.95 Å) and four longer (2.11 Å) Zr–O bond lengths. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to five O2- atoms to form distorted corner-sharing TiO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.74–2.00 Å. In the second Ti4+ site, Ti4+ is bonded to five O2- atoms to form distorted corner-sharing TiO5 trigonal bipyramids. There is one shorter (1.74 Å) and four longer (2.00 Å) Ti–O bond length. There are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.49–2.91 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.51–2.95 Å. In the third Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.49–2.91 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Zr4+ and four Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ti4+ and two Pb2+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ti4+ and two equivalent Pb2+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zr4+, one Ti4+, and two Pb2+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Ti4+ and four Pb2+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Ti4+ and four Pb2+ atoms.
DOI: 10.17188/1676548
title: Materials Data on Li7Sc9Fe(SiO3)20 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: 10.17188/1676549
title: Materials Data on Li8Bi2(MoO4)7 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: 10.17188/1676550
title: Materials Data on Pr2CdHg by Materials Project

description: Pr2HgCd is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pr is bonded in a body-centered cubic geometry to four equivalent Hg and four equivalent Cd atoms. All Pr–Hg bond lengths are 3.36 Å. All Pr–Cd bond lengths are 3.36 Å. Hg is bonded in a body-centered cubic geometry to eight equivalent Pr atoms. Cd is bonded in a body-centered cubic geometry to eight equivalent Pr atoms.
DOI: 10.17188/1676551
title: Materials Data on CeZnAgP2 by Materials Project

description: CeAgZnP2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Ce3+ is bonded to six P3- atoms to form CeP6 octahedra that share corners with six equivalent AgP4 tetrahedra, corners with six equivalent ZnP4 tetrahedra, edges with six equivalent CeP6 octahedra, edges with three equivalent AgP4 tetrahedra, and edges with three equivalent ZnP4 tetrahedra. There are three shorter (2.90 Å) and three longer (2.96 Å) Ce–P bond lengths. Ag1+ is bonded to four P3- atoms to form AgP4 tetrahedra that share corners with six equivalent CeP6 octahedra, corners with six equivalent AgP4 tetrahedra, edges with three equivalent CeP6 octahedra, and edges with three equivalent ZnP4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–55°. There are three shorter (2.54 Å) and one longer (2.62 Å) Ag–P bond lengths. Zn2+ is bonded to four P3- atoms to form ZnP4 tetrahedra that share corners with six equivalent CeP6 octahedra, corners with six equivalent ZnP4 tetrahedra, edges with three equivalent CeP6 octahedra, and edges with three equivalent AgP4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–56°. There are three shorter (2.54 Å) and one longer (2.59 Å) Zn–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded to three equivalent Ce3+, one Ag1+, and three equivalent Zn2+ atoms to form distorted PCe3Zn3Ag pentagonal bipyramids that share corners with three equivalent PCe3ZnAg3 pentagonal bipyramids and edges with twelve PCe3Zn3Ag pentagonal bipyramids. In the second P3- site, P3- is bonded to three equivalent Ce3+, three equivalent Ag1+, and one Zn2+ atom to form a mixture of distorted corner and edge-sharing PCe3ZnAg3 pentagonal bipyramids.
DOI: 10.17188/1676552
title: Materials Data on TlSb(PSe3)2 by Materials Project

description: TlSb(PSe3)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Tl3+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.40–3.56 Å. Sb1- is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.70–3.03 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.14–2.25 Å. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.19–2.27 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted single-bond geometry to two equivalent Tl3+ and one P5+ atom. In the second Se2- site, Se2- is bonded in a water-like geometry to one Sb1- and one P5+ atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to two equivalent Tl3+, one Sb1-, and one P5+ atom. In the fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to two equivalent Tl3+ and one P5+ atom. In the fifth Se2- site, Se2- is bonded in an L-shaped geometry to one Sb1- and one P5+ atom. In the sixth Se2- site, Se2- is bonded in a water-like geometry to one Sb1- and one P5+ atom.
DOI: 10.17188/1676553
title: Materials Data on Hg2H18C3I7N9 by Materials Project

description: Hg2I7(CN3H6)3 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of twelve guanidinium molecules and four Hg2I7 clusters. In each Hg2I7 cluster, Hg2+ is bonded to four I1- atoms to form corner-sharing HgI4 tetrahedra. There are a spread of Hg–I bond distances ranging from 2.80–2.91 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Hg2+ atom. In the second I1- site, I1- is bonded in a bent 120 degrees geometry to two equivalent Hg2+ atoms. In the third I1- site, I1- is bonded in a single-bond geometry to one Hg2+ atom. In the fourth I1- site, I1- is bonded in a single-bond geometry to one Hg2+ atom.
DOI: 10.17188/1676554
title: Materials Data on VNiP by Materials Project

description: VNiP crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. V2+ is bonded to five equivalent P3- atoms to form distorted VP5 trigonal bipyramids that share corners with eight equivalent NiP4 tetrahedra, corners with eight equivalent VP5 trigonal bipyramids, edges with six equivalent NiP4 tetrahedra, and edges with six equivalent VP5 trigonal bipyramids. There are a spread of V–P bond distances ranging from 2.44–2.56 Å. Ni1+ is bonded to four equivalent P3- atoms to form NiP4 tetrahedra that share corners with eight equivalent NiP4 tetrahedra, corners with eight equivalent VP5 trigonal bipyramids, edges with two equivalent NiP4 tetrahedra, and edges with six equivalent VP5 trigonal bipyramids. There are one shorter (2.21 Å) and three longer (2.25 Å) Ni–P bond lengths. P3- is bonded in a 9-coordinate geometry to five equivalent V2+ and four equivalent Ni1+ atoms.
DOI: 10.17188/1676555
title: Materials Data on VNO3 by Materials Project

description: VO2NO crystallizes in the orthorhombic Pbcm space group. The structure is two-dimensional and consists of four nitroxyl molecules and two VO2 sheets oriented in the (0, 0, 1) direction. In each VO2 sheet, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There is two shorter (1.82 Å) and two longer (1.84 Å) V–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent V5+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent V5+ atoms.
DOI: 10.17188/1676556
title: Materials Data on Zn10Ge(B4Rh9)2 by Materials Project

description: Zn10Ge(Rh9B4)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are five inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to four Zn and four B atoms. There are two shorter (2.69 Å) and two longer (2.83 Å) Rh–Zn bond lengths. There are two shorter (2.20 Å) and two longer (2.22 Å) Rh–B bond lengths. In the second Rh site, Rh is bonded in a 4-coordinate geometry to four equivalent Zn and four equivalent B atoms. All Rh–Zn bond lengths are 2.83 Å. All Rh–B bond lengths are 2.21 Å. In the third Rh site, Rh is bonded in a 8-coordinate geometry to six Zn and two equivalent B atoms. There are a spread of Rh–Zn bond distances ranging from 2.60–2.84 Å. Both Rh–B bond lengths are 2.12 Å. In the fourth Rh site, Rh is bonded in a 8-coordinate geometry to six Zn and two equivalent B atoms. There are a spread of Rh–Zn bond distances ranging from 2.60–2.75 Å. Both Rh–B bond lengths are 2.11 Å. In the fifth Rh site, Rh is bonded in a 8-coordinate geometry to four equivalent Zn, two equivalent B, and two equivalent Ge atoms. There are two shorter (2.82 Å) and two longer (2.88 Å) Rh–Zn bond lengths. Both Rh–B bond lengths are 2.17 Å. Both Rh–Ge bond lengths are 2.55 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded in a 11-coordinate geometry to eight Rh, one Zn, and two equivalent B atoms. The Zn–Zn bond length is 2.54 Å. Both Zn–B bond lengths are 2.61 Å. In the second Zn site, Zn is bonded in a 11-coordinate geometry to ten Rh and one B atom. The Zn–B bond length is 2.69 Å. In the third Zn site, Zn is bonded in a 12-coordinate geometry to eight Rh and two equivalent B atoms. Both Zn–B bond lengths are 2.68 Å. In the fourth Zn site, Zn is bonded in a body-centered cubic geometry to eight Rh atoms. There are two inequivalent B sites. In the first B site, B is bonded in a 7-coordinate geometry to six Rh and one Zn atom. In the second B site, B is bonded in a 6-coordinate geometry to six Rh and two Zn atoms. Ge is bonded in a body-centered cubic geometry to eight equivalent Rh atoms.
DOI: 10.17188/1676557
title: Materials Data on Rb2NaPrF6 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: 10.17188/1676558
title: Materials Data on MgFe(SiO3)2 by Materials Project

description: MgFe(SiO3)2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Mg2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.07–2.29 Å. Fe2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are two shorter (2.13 Å) and six longer (2.31 Å) Fe–O bond lengths. Si4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SiO6 octahedra. The corner-sharing octahedra tilt angles range from 39–43°. There are a spread of Si–O bond distances ranging from 1.79–1.84 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Mg2+, two equivalent Fe2+, and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Mg2+, one Fe2+, and two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Fe2+ and two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Mg2+ and two equivalent Si4+ atoms to form distorted corner-sharing OMg2Si2 tetrahedra.
DOI: 10.17188/1676559
title: Materials Data on Zn3CrN3 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: 10.17188/1676560
title: Materials Data on Li4Co3Sb5O16 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: 10.17188/1676561
title: Materials Data on Ce4B4Cl5 by Materials Project

description: Ce4B4Cl5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 9-coordinate geometry to four B and five Cl atoms. There are a spread of Ce–B bond distances ranging from 2.63–2.76 Å. There are a spread of Ce–Cl bond distances ranging from 2.92–2.99 Å. In the second Ce site, Ce is bonded in a 10-coordinate geometry to four B and six Cl atoms. There are two shorter (2.57 Å) and two longer (2.63 Å) Ce–B bond lengths. There are a spread of Ce–Cl bond distances ranging from 2.94–3.69 Å. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to four Ce and two equivalent B atoms. Both B–B bond lengths are 1.68 Å. In the second B site, B is bonded in a 7-coordinate geometry to four Ce and three B atoms. The B–B bond length is 1.59 Å. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a 5-coordinate geometry to five Ce atoms. In the second Cl site, Cl is bonded in a square co-planar geometry to four equivalent Ce atoms. In the third Cl site, Cl is bonded in a rectangular see-saw-like geometry to four Ce atoms.
DOI: 10.17188/1676562
title: Materials Data on LiAlCrO4 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: 10.17188/1676563
title: Materials Data on CeHgAu2 by Materials Project

description: CeAu2Hg is Heusler structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ce is bonded in a body-centered cubic geometry to eight equivalent Au atoms. There are a spread of Ce–Au bond distances ranging from 3.14–3.20 Å. Au is bonded in a body-centered cubic geometry to four equivalent Ce and four equivalent Hg atoms. There are a spread of Au–Hg bond distances ranging from 3.14–3.20 Å. Hg is bonded in a distorted body-centered cubic geometry to eight equivalent Au atoms.
DOI: 10.17188/1676564
title: Materials Data on K2U(MoO5)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: 10.17188/1676566
title: Materials Data on MgTlCu3Se4 by Materials Project

description: MgCu3TlSe4 crystallizes in the cubic P-43m space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent Se2- atoms to form MgSe4 tetrahedra that share corners with four equivalent TlSe4 tetrahedra and corners with twelve equivalent CuSe4 tetrahedra. All Mg–Se bond lengths are 2.55 Å. Cu+1.67+ is bonded to four equivalent Se2- atoms to form distorted CuSe4 tetrahedra that share corners with four equivalent MgSe4 tetrahedra, corners with eight equivalent CuSe4 tetrahedra, and edges with two equivalent TlSe4 tetrahedra. All Cu–Se bond lengths are 2.62 Å. Tl1+ is bonded to four equivalent Se2- atoms to form distorted TlSe4 tetrahedra that share corners with four equivalent MgSe4 tetrahedra and edges with six equivalent CuSe4 tetrahedra. All Tl–Se bond lengths are 2.66 Å. Se2- is bonded in a 5-coordinate geometry to one Mg2+, three equivalent Cu+1.67+, and one Tl1+ atom.
DOI: 10.17188/1676567
title: Materials Data on LiTi3Zn2O8 by Materials Project

description: LiTi3Zn2O8 is Spinel-derived structured and crystallizes in the cubic P4_132 space group. The structure is three-dimensional. Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six equivalent ZnO4 tetrahedra and edges with six equivalent TiO6 octahedra. All Li–O bond lengths are 2.14 Å. Ti+3.67+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent ZnO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.94–2.07 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with nine equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There is three shorter (1.99 Å) and one longer (2.00 Å) Zn–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Ti+3.67+, and one Zn2+ atom. In the second O2- site, O2- is bonded to three equivalent Ti+3.67+ and one Zn2+ atom to form distorted corner-sharing OTi3Zn trigonal pyramids.
DOI: 10.17188/1676569
title: Materials Data on FeSe2NO8 by Materials Project

description: (Fe(SeO4)2)2N2 crystallizes in the trigonal P321 space group. The structure is two-dimensional and consists of one ammonia molecule and one Fe(SeO4)2 sheet oriented in the (0, 0, 1) direction. In the Fe(SeO4)2 sheet, Fe3+ is bonded to six equivalent O2- atoms to form distorted FeO6 pentagonal pyramids that share corners with six equivalent SeO4 tetrahedra. All Fe–O bond lengths are 2.03 Å. Se4+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with three equivalent FeO6 pentagonal pyramids. There is one shorter (1.65 Å) and three longer (1.68 Å) Se–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Se4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one Se4+ atom.
DOI: 10.17188/1676570
title: Materials Data on AlP2O11 by Materials Project

description: Al2(PO6)3PO4 is Molybdenum Carbide MAX Phase-like structured and crystallizes in the trigonal R3 space group. The structure is zero-dimensional and consists of three phosphoric acid molecules and three Al2(PO6)3 clusters. In each Al2(PO6)3 cluster, there are two inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with three equivalent PO4 tetrahedra. There is three shorter (1.82 Å) and three longer (1.94 Å) Al–O bond length. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with three equivalent PO4 tetrahedra. There is three shorter (1.86 Å) and three longer (1.93 Å) Al–O bond length. P is bonded to four O atoms to form PO4 tetrahedra that share corners with two AlO6 octahedra. The corner-sharing octahedra tilt angles range from 26–32°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are six inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Al atom. In the second O site, O is bonded in a single-bond geometry to one Al atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the fifth O site, O is bonded in a single-bond geometry to one P atom. In the sixth O site, O is bonded in a single-bond geometry to one P atom.
DOI: 10.17188/1676572
title: Materials Data on UTi by Materials Project

description: TiU is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. U is bonded to six equivalent U and six equivalent Ti atoms to form UU6Ti6 cuboctahedra that share corners with eighteen equivalent UU6Ti6 cuboctahedra, edges with six equivalent UU6Ti6 cuboctahedra, edges with twelve equivalent TiU6Ti6 cuboctahedra, faces with eight equivalent UU6Ti6 cuboctahedra, and faces with twelve equivalent TiU6Ti6 cuboctahedra. All U–U bond lengths are 2.95 Å. All U–Ti bond lengths are 3.07 Å. Ti is bonded to six equivalent U and six equivalent Ti atoms to form TiU6Ti6 cuboctahedra that share corners with eighteen equivalent TiU6Ti6 cuboctahedra, edges with six equivalent TiU6Ti6 cuboctahedra, edges with twelve equivalent UU6Ti6 cuboctahedra, faces with eight equivalent TiU6Ti6 cuboctahedra, and faces with twelve equivalent UU6Ti6 cuboctahedra. All Ti–Ti bond lengths are 2.95 Å.
DOI: 10.17188/1676574
title: Materials Data on Y2WO6 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