cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1281912
title: Materials Data on Fe(CuS)2 by Materials Project

description: Fe(CuS)2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with six FeS4 tetrahedra, corners with ten CuS4 tetrahedra, and edges with three CuS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.29–2.35 Å. In the second Fe2+ site, Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with six FeS4 tetrahedra, corners with ten CuS4 tetrahedra, and edges with three CuS4 tetrahedra. There are three shorter (2.30 Å) and one longer (2.36 Å) Fe–S bond lengths. There are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra, corners with six CuS4 tetrahedra, edges with three FeS4 tetrahedra, and edges with three CuS4 tetrahedra. There are three shorter (2.35 Å) and one longer (2.43 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six FeS4 tetrahedra, corners with six CuS4 tetrahedra, and edges with three CuS4 tetrahedra. There are one shorter (2.24 Å) and three longer (2.41 Å) Cu–S bond lengths. In the third Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra, corners with six CuS4 tetrahedra, edges with three FeS4 tetrahedra, and edges with three CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.35–2.42 Å. In the fourth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six FeS4 tetrahedra, corners with six CuS4 tetrahedra, and edges with three CuS4 tetrahedra. There are one shorter (2.24 Å) and three longer (2.41 Å) Cu–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Fe2+ and four Cu1+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two Fe2+ and four Cu1+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Fe2+ and four Cu1+ atoms. In the fourth S2- site, S2- is bonded in a body-centered cubic geometry to four Fe2+ and four Cu1+ atoms. In the fifth S2- site, S2- is bonded in a tetrahedral geometry to four Cu1+ atoms.
DOI: 10.17188/1281913
title: Materials Data on Re2Te5 (SG:61) 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: 10.17188/1281914
title: Materials Data on Ba7(Fe3S7)2 by Materials Project

description: Ba7Fe6S14 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ba–S bond distances ranging from 3.16–3.36 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.29–3.51 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.22–3.42 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ba–S bond distances ranging from 3.06–3.66 Å. There are three inequivalent Fe+2.33+ sites. In the first Fe+2.33+ site, Fe+2.33+ is bonded to four S2- atoms to form edge-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.28–2.31 Å. In the second Fe+2.33+ site, Fe+2.33+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.27–2.35 Å. In the third Fe+2.33+ site, Fe+2.33+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.24–2.34 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded to four Ba2+ and one Fe+2.33+ atom to form distorted corner-sharing SBa4Fe square pyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Ba2+ and two Fe+2.33+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two Fe+2.33+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three Ba2+ and two Fe+2.33+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to three Ba2+ and two Fe+2.33+ atoms. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to five Ba2+ and one Fe+2.33+ atom. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to four Ba2+ and two Fe+2.33+ atoms.
DOI: 10.17188/1281915
title: Materials Data on BiP2O7 by Materials Project

description: BiP2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Bi5+ is bonded to six O2- atoms to form distorted BiO6 pentagonal pyramids that share corners with six PO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.26–2.48 Å. There are two inequivalent P+4.50+ sites. In the first P+4.50+ site, P+4.50+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent BiO6 pentagonal pyramids and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the second P+4.50+ site, P+4.50+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent BiO6 pentagonal pyramids and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Bi5+ and one P+4.50+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Bi5+ and one P+4.50+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Bi5+ and one P+4.50+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi5+ and one P+4.50+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi5+ and one P+4.50+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two P+4.50+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Bi5+ and one P+4.50+ atom.
DOI: 10.17188/1281916
title: Materials Data on Sb(PO3)4 by Materials Project

description: Sb(PO3)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.10–2.20 Å. There are two inequivalent P+4.75+ sites. In the first P+4.75+ site, P+4.75+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent SbO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–47°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the second P+4.75+ site, P+4.75+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of P–O bond distances ranging from 1.46–1.64 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one P+4.75+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one P+4.75+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one P+4.75+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Sb5+ and one P+4.75+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P+4.75+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two P+4.75+ atoms.
DOI: 10.17188/1281917
title: Materials Data on Np(FeGe)2 by Materials Project

description: Np(FeGe)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Np is bonded in a 8-coordinate geometry to eight equivalent Fe and eight equivalent Ge atoms. All Np–Fe bond lengths are 3.13 Å. All Np–Ge bond lengths are 3.09 Å. Fe is bonded to four equivalent Np and four equivalent Ge atoms to form a mixture of distorted corner, edge, and face-sharing FeNp4Ge4 tetrahedra. All Fe–Ge bond lengths are 2.32 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Np, four equivalent Fe, and one Ge atom. The Ge–Ge bond length is 2.49 Å.
DOI: 10.17188/1281921
title: Materials Data on CuH8C2NCl3 by Materials Project

description: (CH3)2NH2CuCl3 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of eight dimethylazanium molecules and two CuCl3 ribbons oriented in the (0, 0, 1) direction. In each CuCl3 ribbon, Cu2+ is bonded to five Cl1- atoms to form edge-sharing CuCl5 trigonal bipyramids. There are a spread of Cu–Cl bond distances ranging from 2.27–2.77 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Cu2+ atoms. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Cu2+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Cu2+ atom.
DOI: 10.17188/1281922
title: Materials Data on SnH2C4O3 by Materials Project

description: SnC4H2O3 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two SnC4H2O3 ribbons oriented in the (0, 1, 0) direction. Sn4+ is bonded in a trigonal bipyramidal geometry to three C and two O2- atoms. There are a spread of Sn–C bond distances ranging from 2.20–2.22 Å. There are one shorter (2.25 Å) and one longer (2.31 Å) Sn–O bond lengths. There are four inequivalent C sites. In the first C site, C is bonded in a distorted bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. In the second C site, C is bonded in a single-bond geometry to one Sn4+ atom. In the third C site, C is bonded in a single-bond geometry to one Sn4+ atom. In the fourth C site, C is bonded in a single-bond geometry to one Sn4+ atom. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one C and one H1+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Sn4+ and two H1+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Sn4+ and one C atom.
DOI: 10.17188/1281923
title: Materials Data on Sc2Cu3H36(NF)12 by Materials Project

description: ScH2F6ScCu2H10(N2F3)2Cu(NH)2(NH2)4(NH)2(H2)6 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two ammonia molecules; four ammonia molecules; one copper;azanide molecule; six hydrogen molecules; one ScH2F6 cluster; and one ScCu2H10(N2F3)2 sheet oriented in the (0, 1, 0) direction. In the ScH2F6 cluster, Sc3+ is bonded in a square co-planar geometry to four F1- atoms. There is two shorter (1.95 Å) and two longer (2.01 Å) Sc–F bond length. H1+ is bonded in a bent 150 degrees geometry to two F1- atoms. There is one shorter (1.01 Å) and one longer (1.43 Å) H–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in an L-shaped geometry to one Sc3+ and one H1+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sc3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one H1+ atom. In the ScCu2H10(N2F3)2 sheet, Sc3+ is bonded in a distorted square co-planar geometry to two equivalent N3- and two equivalent F1- atoms. Both Sc–N bond lengths are 2.18 Å. Both Sc–F bond lengths are 1.93 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to two equivalent H1+ and two equivalent F1- atoms. Both Cu–H bond lengths are 1.53 Å. Both Cu–F bond lengths are 1.80 Å. In the second Cu2+ site, Cu2+ is bonded in a distorted linear geometry to two equivalent N3- and two equivalent H1+ atoms. Both Cu–N bond lengths are 1.79 Å. Both Cu–H bond lengths are 2.12 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to one Cu2+ and one H1+ atom. The N–H bond length is 1.02 Å. In the second N3- site, N3- is bonded in a distorted water-like geometry to one Sc3+ and two H1+ atoms. There is one shorter (1.04 Å) and one longer (1.06 Å) N–H bond length. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two F1- atoms. There is one shorter (0.98 Å) and one longer (1.62 Å) H–F bond length. In the second H1+ site, H1+ is bonded in a distorted bent 150 degrees geometry to one N3- and one F1- atom. The H–F bond length is 1.54 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one Cu2+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one Cu2+ and one N3- atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to one Cu2+ and one H1+ atom. In the second F1- site, F1- is bonded in a water-like geometry to one Sc3+ and one H1+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one H1+ atom.
DOI: 10.17188/1281924
title: Materials Data on Al2Cu by Materials Project

description: Al2Cu is Khatyrkite structured and crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Cu is bonded in a 10-coordinate geometry to two equivalent Cu and eight equivalent Al atoms. Both Cu–Cu bond lengths are 2.41 Å. All Cu–Al bond lengths are 2.59 Å. Al is bonded in a 4-coordinate geometry to four equivalent Cu atoms.
DOI: 10.17188/1281925
title: Materials Data on ScSnO3 by Materials Project

description: ScO3Sn is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one 7440-31-5 molecule and one ScO3 framework. In the ScO3 framework, Sc2+ is bonded to six equivalent O2- atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–O bond lengths are 2.05 Å. O2- is bonded in a linear geometry to two equivalent Sc2+ atoms.
DOI: 10.17188/1281926
title: Materials Data on Zn2PdPt by Materials Project

description: PtPdZn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pt is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Pt–Zn bond lengths are 2.67 Å. Pd is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Pd–Zn bond lengths are 2.67 Å. Zn is bonded in a body-centered cubic geometry to four equivalent Pt and four equivalent Pd atoms.
DOI: 10.17188/1281927
title: Materials Data on Ti3FeCu2(PO4)6 by Materials Project

description: Ti3FeCu2(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.91 Å) and three longer (2.03 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.90 Å) and three longer (2.00 Å) Ti–O bond length. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.90 Å) and three longer (2.03 Å) Ti–O bond length. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.94 Å) and three longer (2.07 Å) Fe–O bond lengths. There are two inequivalent Cu+1.50+ sites. In the first Cu+1.50+ site, Cu+1.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.22 Å) and three longer (2.28 Å) Cu–O bond lengths. In the second Cu+1.50+ site, Cu+1.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.27 Å) and three longer (2.29 Å) Cu–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–47°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–45°. There are a spread of P–O bond distances ranging from 1.51–1.56 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Cu+1.50+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Cu+1.50+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one Cu+1.50+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Cu+1.50+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom.
DOI: 10.17188/1281928
title: Materials Data on Mg3Ga by Materials Project

description: Mg3Ga is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg is bonded to eight equivalent Mg and four equivalent Ga atoms to form distorted MgMg8Ga4 cuboctahedra that share corners with twelve equivalent MgMg8Ga4 cuboctahedra, edges with eight equivalent GaMg12 cuboctahedra, edges with sixteen equivalent MgMg8Ga4 cuboctahedra, faces with four equivalent GaMg12 cuboctahedra, and faces with fourteen equivalent MgMg8Ga4 cuboctahedra. All Mg–Mg bond lengths are 3.08 Å. All Mg–Ga bond lengths are 3.08 Å. Ga is bonded to twelve equivalent Mg atoms to form GaMg12 cuboctahedra that share corners with twelve equivalent GaMg12 cuboctahedra, edges with twenty-four equivalent MgMg8Ga4 cuboctahedra, faces with six equivalent GaMg12 cuboctahedra, and faces with twelve equivalent MgMg8Ga4 cuboctahedra.
DOI: 10.17188/1281929
title: Materials Data on HoSbPd2 by Materials Project

description: HoPd2Sb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ho is bonded in a distorted body-centered cubic geometry to eight equivalent Pd and six equivalent Sb atoms. All Ho–Pd bond lengths are 2.95 Å. All Ho–Sb bond lengths are 3.40 Å. Pd is bonded in a distorted body-centered cubic geometry to four equivalent Ho and four equivalent Sb atoms. All Pd–Sb bond lengths are 2.95 Å. Sb is bonded in a 8-coordinate geometry to six equivalent Ho and eight equivalent Pd atoms.
DOI: 10.17188/1281930
title: Materials Data on YbPrAu2 by Materials Project

description: YbPrAu2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Yb is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All Yb–Au bond lengths are 3.18 Å. Pr is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All Pr–Au bond lengths are 3.18 Å. Au is bonded in a body-centered cubic geometry to four equivalent Yb and four equivalent Pr atoms.
DOI: 10.17188/1281931
title: Materials Data on Mg3Mn by Materials Project

description: Mg3Mn is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg is bonded to eight equivalent Mg and four equivalent Mn atoms to form MgMg8Mn4 cuboctahedra that share corners with twelve equivalent MgMg8Mn4 cuboctahedra, edges with eight equivalent MnMg12 cuboctahedra, edges with sixteen equivalent MgMg8Mn4 cuboctahedra, faces with four equivalent MnMg12 cuboctahedra, and faces with fourteen equivalent MgMg8Mn4 cuboctahedra. All Mg–Mg bond lengths are 3.04 Å. All Mg–Mn bond lengths are 3.04 Å. Mn is bonded to twelve equivalent Mg atoms to form MnMg12 cuboctahedra that share corners with twelve equivalent MnMg12 cuboctahedra, edges with twenty-four equivalent MgMg8Mn4 cuboctahedra, faces with six equivalent MnMg12 cuboctahedra, and faces with twelve equivalent MgMg8Mn4 cuboctahedra.
DOI: 10.17188/1281932
title: Materials Data on Er2ZnAu by Materials Project

description: Er2AuZn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Er is bonded in a body-centered cubic geometry to four equivalent Au and four equivalent Zn atoms. All Er–Au bond lengths are 3.08 Å. All Er–Zn bond lengths are 3.08 Å. Au is bonded in a body-centered cubic geometry to eight equivalent Er atoms. Zn is bonded in a body-centered cubic geometry to eight equivalent Er atoms.
DOI: 10.17188/1281933
title: Materials Data on Ce2Th2O7 by Materials Project

description: Th2Ce2O7 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.38–2.48 Å. Ce3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ce–O bond distances ranging from 2.31–2.47 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ce3+ atoms to form OCe4 tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with two equivalent OCe2Th2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Th4+ and two equivalent Ce3+ atoms to form a mixture of edge and corner-sharing OCe2Th2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Th4+ and two equivalent Ce3+ atoms to form OCe2Th2 tetrahedra that share corners with twelve OTh4 tetrahedra and edges with six OCe4 tetrahedra. In the fourth O2- site, O2- is bonded to four equivalent Th4+ atoms to form OTh4 tetrahedra that share corners with sixteen OCe2Th2 tetrahedra and edges with six OTh4 tetrahedra. In the fifth O2- site, O2- is bonded to four equivalent Th4+ atoms to form OTh4 tetrahedra that share corners with sixteen OTh4 tetrahedra and edges with six OCe2Th2 tetrahedra.