cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1686744
title: Materials Data on U2MnAl3 by Materials Project

description: U2MnAl3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. U is bonded in a 6-coordinate geometry to three equivalent U, three equivalent Mn, and nine equivalent Al atoms. All U–U bond lengths are 2.99 Å. All U–Mn bond lengths are 2.94 Å. There are three shorter (3.02 Å) and six longer (3.21 Å) U–Al bond lengths. Mn is bonded to six equivalent U and six equivalent Al atoms to form MnU6Al6 cuboctahedra that share corners with six equivalent MnU6Al6 cuboctahedra, corners with twelve equivalent AlU6Mn2Al4 cuboctahedra, edges with six equivalent MnU6Al6 cuboctahedra, and faces with eighteen equivalent AlU6Mn2Al4 cuboctahedra. All Mn–Al bond lengths are 2.73 Å. Al is bonded to six equivalent U, two equivalent Mn, and four equivalent Al atoms to form AlU6Mn2Al4 cuboctahedra that share corners with four equivalent MnU6Al6 cuboctahedra, corners with fourteen equivalent AlU6Mn2Al4 cuboctahedra, edges with six equivalent AlU6Mn2Al4 cuboctahedra, faces with six equivalent MnU6Al6 cuboctahedra, and faces with twelve equivalent AlU6Mn2Al4 cuboctahedra. All Al–Al bond lengths are 2.53 Å.
DOI: 10.17188/1686745
title: Materials Data on Mg6CrC by Materials Project

description: Mg6CrC crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 2-coordinate geometry to eight Mg, two equivalent Cr, and one C atom. There are a spread of Mg–Mg bond distances ranging from 2.92–3.09 Å. There are one shorter (3.02 Å) and one longer (3.06 Å) Mg–Cr bond lengths. The Mg–C bond length is 2.95 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg, two equivalent Cr, and two equivalent C atoms. There are a spread of Mg–Mg bond distances ranging from 2.86–3.22 Å. Both Mg–Cr bond lengths are 2.93 Å. Both Mg–C bond lengths are 2.89 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Cr atoms to form a mixture of distorted corner and face-sharing MgMg10Cr2 cuboctahedra. Both Mg–Mg bond lengths are 3.09 Å. Both Mg–Cr bond lengths are 2.87 Å. In the fourth Mg site, Mg is bonded in a distorted bent 120 degrees geometry to ten Mg and two equivalent C atoms. Both Mg–C bond lengths are 2.79 Å. Cr is bonded in a distorted q6 geometry to ten Mg atoms. C is bonded in a 2-coordinate geometry to eight Mg atoms.
DOI: 10.17188/1686746
title: Materials Data on Sr10MnN8 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: 10.17188/1686747
title: Materials Data on Li5Cr2Fe3(PO4)6 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1686748
title: Materials Data on SmAl5 by Materials Project

description: SmAl5 is Frank-Kasper $\mu$ Phase-like structured and crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. Sm is bonded in a 9-coordinate geometry to fifteen Al atoms. There are a spread of Sm–Al bond distances ranging from 3.19–3.26 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to two equivalent Sm and four Al atoms. There are two shorter (2.78 Å) and two longer (2.79 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 9-coordinate geometry to three equivalent Sm and six Al atoms. All Al–Al bond lengths are 2.82 Å. In the third Al site, Al is bonded to four equivalent Sm and eight Al atoms to form a mixture of edge, corner, and face-sharing AlSm4Al8 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.70–2.86 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to three equivalent Sm and six Al atoms.
DOI: 10.17188/1686749
title: Materials Data on Li4FeP2O9 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: 10.17188/1686750
title: Materials Data on BeTlPO4 by Materials Project

description: TlBePO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.63–1.65 Å. Tl1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.75–3.47 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent BeO4 tetrahedra. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Be2+, one Tl1+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Be2+, two equivalent Tl1+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Be2+, one Tl1+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Be2+, two equivalent Tl1+, and one P5+ atom.
DOI: 10.17188/1686751
title: Materials Data on Tl2Pt by Materials Project

description: PtTl2 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. Pt2- is bonded to two equivalent Pt2- and four equivalent Tl1+ atoms to form distorted corner-sharing PtTl4Pt2 octahedra. The corner-sharing octahedra tilt angles range from 0–41°. Both Pt–Pt bond lengths are 2.82 Å. All Pt–Tl bond lengths are 2.78 Å. Tl1+ is bonded in a distorted bent 150 degrees geometry to two equivalent Pt2- atoms.
DOI: 10.17188/1686752
title: Materials Data on MgPb2 by Materials Project

description: MgPb2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to ten equivalent Pb atoms. There are a spread of Mg–Pb bond distances ranging from 3.35–3.53 Å. Pb is bonded in a 12-coordinate geometry to five equivalent Mg and seven equivalent Pb atoms. There are a spread of Pb–Pb bond distances ranging from 3.42–3.52 Å.
DOI: 10.17188/1686753
title: Materials Data on FeHO2 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: 10.17188/1686754
title: Materials Data on Si3P3Rh by Materials Project

description: RhSi3P3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Rh3+ is bonded in a T-shaped geometry to three Si4- atoms. There are a spread of Rh–Si bond distances ranging from 2.37–2.46 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 4-coordinate geometry to one Rh3+, two Si4-, and one P3+ atom. Both Si–Si bond lengths are 2.35 Å. The Si–P bond length is 2.30 Å. In the second Si4- site, Si4- is bonded to one Rh3+, one Si4-, and two P3+ atoms to form distorted corner-sharing SiSiP2Rh tetrahedra. There are one shorter (2.29 Å) and one longer (2.32 Å) Si–P bond lengths. In the third Si4- site, Si4- is bonded to one Rh3+, one Si4-, and two P3+ atoms to form distorted corner-sharing SiSiP2Rh tetrahedra. There are one shorter (2.27 Å) and one longer (2.29 Å) Si–P bond lengths. There are three inequivalent P3+ sites. In the first P3+ site, P3+ is bonded in a water-like geometry to two Si4- atoms. In the second P3+ site, P3+ is bonded in a single-bond geometry to one Si4- atom. In the third P3+ site, P3+ is bonded in a water-like geometry to two Si4- atoms.
DOI: 10.17188/1686755
title: Materials Data on Cs2WO8 by Materials Project

description: Cs2WO8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Cs–O bond distances ranging from 3.05–3.52 Å. In the second Cs site, Cs is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Cs–O bond distances ranging from 3.02–3.66 Å. W is bonded in a distorted hexagonal bipyramidal geometry to eight O atoms. There are a spread of W–O bond distances ranging from 2.00–2.02 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two Cs, one W, and one O atom. The O–O bond length is 1.50 Å. In the second O site, O is bonded in a 1-coordinate geometry to three Cs, one W, and one O atom. In the third O site, O is bonded in a 5-coordinate geometry to three Cs, one W, and one O atom. The O–O bond length is 1.50 Å. In the fourth O site, O is bonded in a 1-coordinate geometry to three Cs, one W, and one O atom. The O–O bond length is 1.50 Å. In the fifth O site, O is bonded in a 1-coordinate geometry to two Cs, one W, and one O atom. The O–O bond length is 1.50 Å. In the sixth O site, O is bonded in a 4-coordinate geometry to two Cs, one W, and one O atom. In the seventh O site, O is bonded in a 1-coordinate geometry to three Cs, one W, and one O atom. In the eighth O site, O is bonded in a 1-coordinate geometry to three Cs, one W, and one O atom.
DOI: 10.17188/1686756
title: Materials Data on Y2(SiPt)3 by Materials Project

description: Y2(PtSi)3 crystallizes in the tetragonal P4/mmm space group. The structure is one-dimensional and consists of one Y2(PtSi)3 ribbon oriented in the (0, 0, 1) direction. Y3+ is bonded in a linear geometry to one Pt+0.67- and one Si+1.33- atom. The Y–Pt bond length is 2.78 Å. The Y–Si bond length is 2.88 Å. There are two inequivalent Pt+0.67- sites. In the first Pt+0.67- site, Pt+0.67- is bonded in a distorted linear geometry to one Y3+ and one Si+1.33- atom. The Pt–Si bond length is 2.38 Å. In the second Pt+0.67- site, Pt+0.67- is bonded in a distorted linear geometry to two equivalent Si+1.33- atoms. Both Pt–Si bond lengths are 2.34 Å. There are two inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a distorted linear geometry to one Y3+ and one Pt+0.67- atom. In the second Si+1.33- site, Si+1.33- is bonded in a linear geometry to two equivalent Pt+0.67- atoms.
DOI: 10.17188/1686757
title: Materials Data on LiVP3HO10 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: 10.17188/1686758
title: Materials Data on CdH12C2S2(N4Cl)2 by Materials Project

description: CdC2H12S2(N4Cl)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two CdC2H12S2(N4Cl)2 clusters. Cd2+ is bonded in an octahedral geometry to two equivalent N2-, two equivalent S2-, and two equivalent Cl1- atoms. Both Cd–N bond lengths are 2.39 Å. Both Cd–S bond lengths are 2.62 Å. Both Cd–Cl bond lengths are 2.77 Å. C4+ is bonded in a distorted trigonal planar geometry to two N2- and one S2- atom. Both C–N bond lengths are 1.35 Å. The C–S bond length is 1.70 Å. There are four inequivalent N2- sites. In the first N2- site, N2- is bonded in a 3-coordinate geometry to one C4+, one N2-, and one H1+ atom. The N–N bond length is 1.41 Å. The N–H bond length is 1.03 Å. In the second N2- site, N2- is bonded in a water-like geometry to one N2- and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the third N2- site, N2- is bonded in a distorted water-like geometry to one Cd2+, one N2-, and two H1+ atoms. The N–N bond length is 1.40 Å. There is one shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. In the fourth N2- site, N2- is bonded in a 3-coordinate geometry to one C4+, one N2-, and one H1+ atom. The N–H bond length is 1.02 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. S2- is bonded in an L-shaped geometry to one Cd2+ and one C4+ atom. Cl1- is bonded in a single-bond geometry to one Cd2+ atom.
DOI: 10.17188/1686759
title: Materials Data on Al2Zn(SeS)2 by Materials Project

description: ZnAl2(SeS)2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Zn2+ is bonded to two equivalent Se2- and two equivalent S2- atoms to form ZnSe2S2 tetrahedra that share corners with eight AlSe2S2 tetrahedra. Both Zn–Se bond lengths are 2.49 Å. Both Zn–S bond lengths are 2.39 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to two equivalent Se2- and two equivalent S2- atoms to form AlSe2S2 tetrahedra that share corners with four equivalent ZnSe2S2 tetrahedra and corners with four equivalent AlSe2S2 tetrahedra. Both Al–Se bond lengths are 2.42 Å. Both Al–S bond lengths are 2.29 Å. In the second Al3+ site, Al3+ is bonded to two equivalent Se2- and two equivalent S2- atoms to form AlSe2S2 tetrahedra that share corners with four equivalent ZnSe2S2 tetrahedra and corners with four equivalent AlSe2S2 tetrahedra. Both Al–Se bond lengths are 2.41 Å. Both Al–S bond lengths are 2.28 Å. Se2- is bonded in a trigonal non-coplanar geometry to one Zn2+ and two Al3+ atoms. S2- is bonded in a trigonal non-coplanar geometry to one Zn2+ and two Al3+ atoms.
DOI: 10.17188/1686760
title: Materials Data on Hf8Mg(N2O)4 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: 10.17188/1686761
title: Materials Data on Ho6Co2Sn by Materials Project

description: Ho6Co2Sn crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded in a 4-coordinate geometry to two Co and two Sn atoms. There are one shorter (2.71 Å) and one longer (3.15 Å) Ho–Co bond lengths. There are one shorter (3.07 Å) and one longer (3.31 Å) Ho–Sn bond lengths. In the second Ho site, Ho is bonded in a 5-coordinate geometry to three Co and two Sn atoms. There are two shorter (2.90 Å) and one longer (3.13 Å) Ho–Co bond lengths. There are one shorter (3.20 Å) and one longer (3.62 Å) Ho–Sn bond lengths. In the third Ho site, Ho is bonded in a 4-coordinate geometry to three Co and one Sn atom. There are one shorter (2.72 Å) and two longer (2.85 Å) Ho–Co bond lengths. The Ho–Sn bond length is 3.39 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 2-coordinate geometry to eight Ho and one Co atom. The Co–Co bond length is 2.72 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to eight Ho and one Co atom. The Co–Co bond length is 2.24 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a cuboctahedral geometry to twelve Ho atoms. In the second Sn site, Sn is bonded in a body-centered cubic geometry to eight Ho atoms.
DOI: 10.17188/1686762
title: Materials Data on Li3MnP2 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: 10.17188/1686764
title: Materials Data on Na3LuBr6 by Materials Project

description: Na3LuBr6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Br1- atoms to form NaBr6 octahedra that share corners with six equivalent LuBr6 octahedra. The corner-sharing octahedra tilt angles range from 38–43°. There are a spread of Na–Br bond distances ranging from 2.90–3.03 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to seven Br1- atoms. There are a spread of Na–Br bond distances ranging from 3.00–3.69 Å. Lu3+ is bonded to six Br1- atoms to form LuBr6 octahedra that share corners with six equivalent NaBr6 octahedra. The corner-sharing octahedra tilt angles range from 38–43°. There are a spread of Lu–Br bond distances ranging from 2.73–2.77 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to three Na1+ and one Lu3+ atom to form a mixture of distorted corner and edge-sharing BrNa3Lu trigonal pyramids. In the second Br1- site, Br1- is bonded to three Na1+ and one Lu3+ atom to form a mixture of distorted corner and edge-sharing BrNa3Lu trigonal pyramids. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to four Na1+ and one Lu3+ atom.
DOI: 10.17188/1686765
title: Materials Data on LiIrN2 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: 10.17188/1686766
title: Materials Data on Nb2CuSe4 by Materials Project

description: Nb2CuSe4 crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one Nb2CuSe4 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Nb+3.50+ sites. In the first Nb+3.50+ site, Nb+3.50+ is bonded to six Se2- atoms to form distorted edge-sharing NbSe6 pentagonal pyramids. There are three shorter (2.62 Å) and three longer (2.65 Å) Nb–Se bond lengths. In the second Nb+3.50+ site, Nb+3.50+ is bonded to six Se2- atoms to form distorted edge-sharing NbSe6 pentagonal pyramids. There are three shorter (2.61 Å) and three longer (2.64 Å) Nb–Se bond lengths. Cu1+ is bonded in a distorted rectangular see-saw-like geometry to four Se2- atoms. There are one shorter (2.34 Å) and three longer (2.44 Å) Cu–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted T-shaped geometry to three equivalent Nb+3.50+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Nb+3.50+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Nb+3.50+ and three equivalent Cu1+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Nb+3.50+ and one Cu1+ atom.
DOI: 10.17188/1686767
title: Materials Data on Ca(FeSi)2 by Materials Project

description: CaFe2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca2+ is bonded in a body-centered cubic geometry to eight equivalent Si4- atoms. All Ca–Si bond lengths are 3.08 Å. Fe3+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing FeSi4 tetrahedra. All Fe–Si bond lengths are 2.29 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Ca2+, four equivalent Fe3+, and one Si4- atom. The Si–Si bond length is 2.62 Å.
DOI: 10.17188/1686768
title: Materials Data on Mg3Ti2(SiO4)3 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: 10.17188/1686769
title: Materials Data on Nd5Ir2 by Materials Project

description: Nd5Ir2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Nd sites. In the first Nd site, Nd is bonded in a 2-coordinate geometry to three equivalent Ir atoms. There are a spread of Nd–Ir bond distances ranging from 2.86–3.61 Å. In the second Nd site, Nd is bonded to four equivalent Ir atoms to form distorted edge-sharing NdIr4 tetrahedra. There are two shorter (2.99 Å) and two longer (3.03 Å) Nd–Ir bond lengths. In the third Nd site, Nd is bonded in a 3-coordinate geometry to three equivalent Ir atoms. There are a spread of Nd–Ir bond distances ranging from 2.91–3.23 Å. Ir is bonded in a 7-coordinate geometry to eight Nd atoms.
DOI: 10.17188/1686770
title: Materials Data on Si(NF3)2 by Materials Project

description: N2SiF6 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of eight ammonia molecules and four SiF6 clusters. In each SiF6 cluster, Si4+ is bonded in an octahedral geometry to six equivalent F1- atoms. All Si–F bond lengths are 1.71 Å. F1- is bonded in a single-bond geometry to one Si4+ atom.
DOI: 10.17188/1686771
title: Materials Data on LiAu by Materials Project

description: LiAu is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Li1+ is bonded in a body-centered cubic geometry to eight equivalent Au1- atoms. All Li–Au bond lengths are 2.72 Å. Au1- is bonded in a body-centered cubic geometry to eight equivalent Li1+ atoms.
DOI: 10.17188/1686772
title: Materials Data on LiRuO3 by Materials Project

description: LiRuO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Li1+ is bonded to twelve equivalent O2- atoms to form LiO12 cuboctahedra that share corners with twelve equivalent LiO12 cuboctahedra, faces with six equivalent LiO12 cuboctahedra, and faces with eight equivalent RuO6 octahedra. All Li–O bond lengths are 2.71 Å. Ru5+ is bonded to six equivalent O2- atoms to form RuO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with eight equivalent LiO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ru–O bond lengths are 1.92 Å. O2- is bonded in a distorted linear geometry to four equivalent Li1+ and two equivalent Ru5+ atoms.
DOI: 10.17188/1686773
title: Materials Data on ThO by Materials Project

description: ThO is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Th is bonded to six equivalent O atoms to form a mixture of edge and corner-sharing ThO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Th–O bond lengths are 2.55 Å. O is bonded to six equivalent Th atoms to form a mixture of edge and corner-sharing OTh6 octahedra. The corner-sharing octahedral tilt angles are 0°.