cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1704347
title: Materials Data on CaWO4 by Materials Project

description: CaWO4 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.69 Å. W6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.85–2.10 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+ and two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and one W6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and two equivalent W6+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and one W6+ atom.
DOI: 10.17188/1704348
title: Materials Data on CeNdC4 by Materials Project

description: NdCeC4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Nd3+ is bonded in a distorted q4 geometry to ten C+1.50- atoms. There are two shorter (2.55 Å) and eight longer (2.77 Å) Nd–C bond lengths. Ce3+ is bonded in a distorted q4 geometry to ten C+1.50- atoms. There are two shorter (2.55 Å) and eight longer (2.77 Å) Ce–C bond lengths. There are two inequivalent C+1.50- sites. In the first C+1.50- site, C+1.50- is bonded in a 6-coordinate geometry to four equivalent Nd3+, one Ce3+, and one C+1.50- atom. The C–C bond length is 1.30 Å. In the second C+1.50- site, C+1.50- is bonded in a 6-coordinate geometry to one Nd3+, four equivalent Ce3+, and one C+1.50- atom. The C–C bond length is 1.30 Å.
DOI: 10.17188/1704349
title: Materials Data on Cu2SiS3 by Materials Project

description: Cu2SiS3 is Enargite-like structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with five equivalent SiS4 tetrahedra and corners with seven CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.27–2.35 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with five equivalent SiS4 tetrahedra and corners with seven CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.28–2.36 Å. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with two equivalent SiS4 tetrahedra and corners with ten CuS4 tetrahedra. There are a spread of Si–S bond distances ranging from 2.12–2.31 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three Cu1+ and one Si4+ atom to form corner-sharing SCu3Si tetrahedra. In the second S2- site, S2- is bonded to three Cu1+ and one Si4+ atom to form corner-sharing SCu3Si tetrahedra. In the third S2- site, S2- is bonded to two Cu1+ and two equivalent Si4+ atoms to form corner-sharing SCu2Si2 tetrahedra.
DOI: 10.17188/1704350
title: Materials Data on Li3W by Materials Project

description: Li3W is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li is bonded in a distorted see-saw-like geometry to four equivalent W atoms. There are two shorter (2.70 Å) and two longer (2.77 Å) Li–W bond lengths. W is bonded to twelve equivalent Li atoms to form a mixture of corner and face-sharing WLi12 cuboctahedra.
DOI: 10.17188/1704351
title: Materials Data on Na2MnBAsO7 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: 10.17188/1704353
title: Materials Data on Sr2TlIn by Materials Project

description: Sr2TlIn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Sr2TlIn ribbons oriented in the (1, 0, 0) direction. Sr is bonded in a linear geometry to one Tl and one In atom. The Sr–Tl bond length is 3.28 Å. The Sr–In bond length is 3.25 Å. Tl is bonded in a linear geometry to two equivalent Sr atoms. In is bonded in a linear geometry to two equivalent Sr atoms.
DOI: 10.17188/1704354
title: Materials Data on Fe2CoO6 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: 10.17188/1704355
title: Materials Data on Cd2GaCuSe4 by Materials Project

description: CuCd2GaSe4 is Stannite structured and crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent GaSe4 tetrahedra and corners with eight equivalent CdSe4 tetrahedra. All Cu–Se bond lengths are 2.47 Å. Cd2+ is bonded to four equivalent Se2- atoms to form CdSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra, corners with four equivalent CdSe4 tetrahedra, and corners with four equivalent GaSe4 tetrahedra. All Cd–Se bond lengths are 2.67 Å. Ga3+ is bonded to four equivalent Se2- atoms to form GaSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra and corners with eight equivalent CdSe4 tetrahedra. All Ga–Se bond lengths are 2.47 Å. Se2- is bonded to one Cu1+, two equivalent Cd2+, and one Ga3+ atom to form corner-sharing SeCd2GaCu tetrahedra.
DOI: 10.17188/1704356
title: Materials Data on K2RbDyCl6 by Materials Project

description: (K)2RbDyCl6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight potassium molecules and one RbDyCl6 framework. In the RbDyCl6 framework, Rb1+ is bonded to six equivalent Cl1- atoms to form RbCl6 octahedra that share corners with six equivalent DyCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Rb–Cl bond lengths are 3.10 Å. Dy3+ is bonded to six equivalent Cl1- atoms to form DyCl6 octahedra that share corners with six equivalent RbCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Dy–Cl bond lengths are 2.63 Å. Cl1- is bonded in a linear geometry to one Rb1+ and one Dy3+ atom.
DOI: 10.17188/1704357
title: Materials Data on TlVH6SO9 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: 10.17188/1704360
title: Materials Data on Sr3CaS4 by Materials Project

description: Sr3CaS4 is Caswellsilverite-like structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six S2- atoms to form SrS6 octahedra that share corners with six equivalent SrS6 octahedra, edges with four equivalent CaS6 octahedra, and edges with eight SrS6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. All Sr–S bond lengths are 2.99 Å. In the second Sr2+ site, Sr2+ is bonded to six S2- atoms to form SrS6 octahedra that share corners with six equivalent CaS6 octahedra, edges with two equivalent CaS6 octahedra, and edges with ten SrS6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. All Sr–S bond lengths are 3.05 Å. Ca2+ is bonded to six S2- atoms to form CaS6 octahedra that share corners with six equivalent SrS6 octahedra, edges with two equivalent CaS6 octahedra, and edges with ten SrS6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. All Ca–S bond lengths are 2.94 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to five Sr2+ and one Ca2+ atom to form a mixture of edge and corner-sharing SSr5Ca octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded to four Sr2+ and two equivalent Ca2+ atoms to form SSr4Ca2 octahedra that share corners with six equivalent SSr4Ca2 octahedra and edges with twelve SSr5Ca octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1704361
title: Materials Data on Fe4Mo2N by Materials Project

description: Mo2Fe4N crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. there are three inequivalent Mo sites. In the first Mo site, Mo is bonded in a 2-coordinate geometry to six Fe and two equivalent N atoms. There are a spread of Mo–Fe bond distances ranging from 2.61–2.75 Å. Both Mo–N bond lengths are 2.08 Å. In the second Mo site, Mo is bonded in a 2-coordinate geometry to six Fe and two equivalent N atoms. There are a spread of Mo–Fe bond distances ranging from 2.62–2.73 Å. Both Mo–N bond lengths are 2.14 Å. In the third Mo site, Mo is bonded in a distorted bent 150 degrees geometry to six Fe and two equivalent N atoms. There are a spread of Mo–Fe bond distances ranging from 2.63–2.73 Å. Both Mo–N bond lengths are 2.08 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to four Mo and eight Fe atoms to form distorted FeFe8Mo4 cuboctahedra that share edges with six equivalent NFe2Mo4 octahedra and faces with six equivalent FeFe8Mo4 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.31–2.75 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to four Mo and eight Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.50–2.75 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to four Mo and eight Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.55–2.58 Å. In the fourth Fe site, Fe is bonded in a distorted bent 120 degrees geometry to six Fe and two equivalent N atoms. Both Fe–N bond lengths are 2.02 Å. N is bonded to four Mo and two equivalent Fe atoms to form NFe2Mo4 octahedra that share corners with six equivalent NFe2Mo4 octahedra and edges with six equivalent FeFe8Mo4 cuboctahedra. The corner-sharing octahedra tilt angles range from 40–46°.
DOI: 10.17188/1704362
title: Materials Data on Co(SeO4)2 by Materials Project

description: Co(SeO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Co(SeO4)2 sheet oriented in the (1, 0, 0) direction. Co4+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 1.96–2.19 Å. Se6+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.65–2.27 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co4+, one Se6+, and one O2- atom. The O–O bond length is 1.32 Å. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Co4+ and one Se6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co4+ and one O2- atom.
DOI: 10.17188/1704363
title: Materials Data on La5CuBi3 by Materials Project

description: La5CuBi3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 6-coordinate geometry to six equivalent Bi atoms. All La–Bi bond lengths are 3.49 Å. In the second La site, La is bonded to two equivalent Cu and five equivalent Bi atoms to form a mixture of distorted edge, corner, and face-sharing LaCu2Bi5 pentagonal bipyramids. Both La–Cu bond lengths are 3.05 Å. There are a spread of La–Bi bond distances ranging from 3.34–3.58 Å. Cu is bonded to six equivalent La atoms to form face-sharing CuLa6 octahedra. Bi is bonded in a 9-coordinate geometry to nine La atoms.
DOI: 10.17188/1704364
title: Materials Data on Mn4(CuO4)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: 10.17188/1704367
title: Materials Data on CaU2(PO9)2 by Materials Project

description: (CaU2P2O17)2O2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional and consists of one water molecule and one CaU2P2O17 framework. In the CaU2P2O17 framework, Ca is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Ca–O bond distances ranging from 2.22–2.56 Å. There are two inequivalent U sites. In the first U site, U is bonded to six O atoms to form UO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.91–2.51 Å. In the second U site, U is bonded to six O atoms to form UO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.82–2.26 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four UO6 octahedra. The corner-sharing octahedra tilt angles range from 35–38°. There is two shorter (1.53 Å) and two longer (1.57 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four UO6 octahedra. The corner-sharing octahedra tilt angles range from 34–39°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one U and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one U and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one U and one P atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one U and one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one U and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one U and one P atom. In the seventh O site, O is bonded in a trigonal planar geometry to one U and two equivalent O atoms. Both O–O bond lengths are 1.40 Å. In the eighth O site, O is bonded in a single-bond geometry to one U atom. In the ninth O site, O is bonded in a linear geometry to one Ca and one U atom. In the tenth O site, O is bonded in a single-bond geometry to one U atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to one Ca and two equivalent O atoms. Both O–O bond lengths are 1.46 Å. In the twelfth O site, O is bonded in an L-shaped geometry to one Ca and one O atom. In the thirteenth O site, O is bonded in a 1-coordinate geometry to two O atoms. The O–O bond length is 1.47 Å.
DOI: 10.17188/1704368
title: Materials Data on Li3FeO4 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: 10.17188/1704369
title: Materials Data on Dy(GaFe)6 by Materials Project

description: Dy(FeGa)6 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to twelve Fe and eight Ga atoms. There are eight shorter (3.15 Å) and four longer (3.33 Å) Dy–Fe bond lengths. There are four shorter (3.02 Å) and four longer (3.27 Å) Dy–Ga bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Dy, six Fe, and four equivalent Ga atoms to form distorted FeDy2Ga4Fe6 cuboctahedra that share corners with four equivalent GaDy2Ga6Fe4 cuboctahedra, corners with fourteen FeDy2Ga4Fe6 cuboctahedra, edges with four equivalent FeDy2Ga6Fe4 cuboctahedra, edges with four equivalent GaDy2Ga6Fe4 cuboctahedra, faces with four equivalent GaDy2Ga6Fe4 cuboctahedra, and faces with ten FeDy2Ga4Fe6 cuboctahedra. There are four shorter (2.47 Å) and two longer (2.58 Å) Fe–Fe bond lengths. All Fe–Ga bond lengths are 2.53 Å. In the second Fe site, Fe is bonded to two equivalent Dy, four Fe, and six Ga atoms to form distorted FeDy2Ga6Fe4 cuboctahedra that share corners with four equivalent GaDy2Ga6Fe4 cuboctahedra, corners with fourteen FeDy2Ga4Fe6 cuboctahedra, edges with two equivalent GaDy2Ga6Fe4 cuboctahedra, edges with five FeDy2Ga4Fe6 cuboctahedra, faces with four equivalent GaDy2Ga6Fe4 cuboctahedra, and faces with eleven FeDy2Ga4Fe6 cuboctahedra. There are one shorter (2.41 Å) and one longer (2.67 Å) Fe–Fe bond lengths. There are a spread of Fe–Ga bond distances ranging from 2.58–2.93 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to two equivalent Dy, four equivalent Fe, and six Ga atoms to form GaDy2Ga6Fe4 cuboctahedra that share corners with six equivalent GaDy2Ga6Fe4 cuboctahedra, corners with twelve FeDy2Ga4Fe6 cuboctahedra, edges with eight FeDy2Ga4Fe6 cuboctahedra, faces with two equivalent GaDy2Ga6Fe4 cuboctahedra, and faces with twelve FeDy2Ga4Fe6 cuboctahedra. There are two shorter (2.58 Å) and four longer (2.78 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 12-coordinate geometry to one Dy, six Fe, and three Ga atoms. The Ga–Ga bond length is 2.56 Å.
DOI: 10.17188/1704370
title: Materials Data on PrIn2Ni by Materials Project

description: PrNiIn2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded in a 12-coordinate geometry to three Ni and nine In atoms. There are one shorter (3.01 Å) and two longer (3.14 Å) Pr–Ni bond lengths. There are a spread of Pr–In bond distances ranging from 3.30–3.54 Å. In the second Pr site, Pr is bonded in a 1-coordinate geometry to three Ni and eleven In atoms. There are one shorter (3.14 Å) and two longer (3.35 Å) Pr–Ni bond lengths. There are a spread of Pr–In bond distances ranging from 3.28–3.61 Å. In the third Pr site, Pr is bonded in a 1-coordinate geometry to five Ni and eight In atoms. There are one shorter (2.83 Å) and four longer (3.12 Å) Pr–Ni bond lengths. There are two shorter (3.36 Å) and six longer (3.39 Å) Pr–In bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to four Pr and five In atoms. There are a spread of Ni–In bond distances ranging from 2.67–2.84 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to three Pr and six In atoms. There are two shorter (2.80 Å) and four longer (2.89 Å) Ni–In bond lengths. In the third Ni site, Ni is bonded in a 9-coordinate geometry to three Pr and six In atoms. There are a spread of Ni–In bond distances ranging from 2.66–2.77 Å. There are six inequivalent In sites. In the first In site, In is bonded in a 12-coordinate geometry to four Pr, two equivalent Ni, and six In atoms. There are two shorter (3.10 Å) and four longer (3.23 Å) In–In bond lengths. In the second In site, In is bonded in a 12-coordinate geometry to five Pr, three Ni, and four In atoms. There are a spread of In–In bond distances ranging from 2.99–3.18 Å. In the third In site, In is bonded to four equivalent Pr, two equivalent Ni, and six In atoms to form distorted face-sharing InPr4In6Ni2 cuboctahedra. There are two shorter (3.05 Å) and two longer (3.31 Å) In–In bond lengths. In the fourth In site, In is bonded in a 12-coordinate geometry to five Pr, three equivalent Ni, and four In atoms. There are two shorter (3.23 Å) and one longer (3.34 Å) In–In bond lengths. In the fifth In site, In is bonded in a 12-coordinate geometry to four Pr, three Ni, and five In atoms. In the sixth In site, In is bonded in a 12-coordinate geometry to six Pr, three Ni, and three In atoms. The In–In bond length is 3.29 Å.
DOI: 10.17188/1704371
title: Materials Data on Er6Ta4Al43 by Materials Project

description: Er6Ta4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Er is bonded in a 6-coordinate geometry to one Er, one Ta, and fifteen Al atoms. The Er–Er bond length is 3.47 Å. The Er–Ta bond length is 3.48 Å. There are a spread of Er–Al bond distances ranging from 3.06–3.47 Å. There are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.70 Å) and six longer (2.90 Å) Ta–Al bond lengths. In the second Ta site, Ta is bonded in a 10-coordinate geometry to two equivalent Er and ten Al atoms. There are a spread of Ta–Al bond distances ranging from 2.65–2.76 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Er, two Ta, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.77–3.07 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Er, one Ta, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–3.05 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to four equivalent Er and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.78–3.07 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Er, one Ta, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–3.07 Å. In the fifth Al site, Al is bonded in a 10-coordinate geometry to two equivalent Er, one Ta, and seven Al atoms. There are two shorter (2.82 Å) and one longer (2.87 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ta and ten Al atoms. Both Al–Al bond lengths are 2.84 Å. In the seventh Al site, Al is bonded to three equivalent Er and nine Al atoms to form a mixture of corner and face-sharing AlEr3Al9 cuboctahedra.
DOI: 10.17188/1704372
title: Materials Data on Ca(SO5)2 by Materials Project

description: Ca(SO5)2 crystallizes in the hexagonal P6_2 space group. The structure is three-dimensional. Ca is bonded in a distorted hexagonal bipyramidal geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.96 Å. S is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of S–O bond distances ranging from 1.44–1.49 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one O atom. The O–O bond length is 1.22 Å. In the second O site, O is bonded in a single-bond geometry to one S atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one O atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Ca and one S atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Ca and one S atom.
DOI: 10.17188/1704373
title: Materials Data on CeAl3Ag by Materials Project

description: CeAgAl3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ce is bonded in a 8-coordinate geometry to four equivalent Ag and twelve Al atoms. All Ce–Ag bond lengths are 3.41 Å. There are a spread of Ce–Al bond distances ranging from 3.25–3.61 Å. Ag is bonded in a 9-coordinate geometry to four equivalent Ce and five Al atoms. There are one shorter (2.50 Å) and four longer (2.59 Å) Ag–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to four equivalent Ce, two equivalent Ag, and two equivalent Al atoms. Both Al–Al bond lengths are 2.69 Å. In the second Al site, Al is bonded in a distorted single-bond geometry to four equivalent Ce, one Ag, and four equivalent Al atoms.