cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1654407
title: Materials Data on Cs3Li2Br5 by Materials Project

description: Cs3Li2Br5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a body-centered cubic geometry to eight Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.72–3.93 Å. In the second Cs1+ site, Cs1+ is bonded in a body-centered cubic geometry to eight Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.75–3.85 Å. Li1+ is bonded to four Br1- atoms to form corner-sharing LiBr4 tetrahedra. There are a spread of Li–Br bond distances ranging from 2.52–2.60 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a body-centered cubic geometry to eight Cs1+ atoms. In the second Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cs1+ and three equivalent Li1+ atoms. In the third Br1- site, Br1- is bonded in a distorted single-bond geometry to six Cs1+ and one Li1+ atom.
DOI: 10.17188/1654409
title: Materials Data on Nd2InAu2 by Materials Project

description: Nd2Au2In crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Nd is bonded in a 6-coordinate geometry to six equivalent Au and four equivalent In atoms. There are two shorter (3.03 Å) and four longer (3.15 Å) Nd–Au bond lengths. All Nd–In bond lengths are 3.59 Å. Au is bonded in a 9-coordinate geometry to six equivalent Nd, one Au, and two equivalent In atoms. The Au–Au bond length is 2.89 Å. Both Au–In bond lengths are 3.22 Å. In is bonded to eight equivalent Nd and four equivalent Au atoms to form a mixture of face and corner-sharing InNd8Au4 cuboctahedra.
DOI: 10.17188/1654410
title: Materials Data on Cu(ClO7)2 by Materials Project

description: CuO6(ClO4)2 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of six copper;hexahydrate molecules and twelve ClO4 clusters. In each ClO4 cluster, there are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.47 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.48 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. Cl is bonded in a tetrahedral geometry to four O atoms.
DOI: 10.17188/1654411
title: Materials Data on LiCrP2O7 by Materials Project

description: LiCrP2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.70 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.99–2.04 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CrO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–51°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CrO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–51°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Cr3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Cr3+, and one P5+ atom.
DOI: 10.17188/1654412
title: Materials Data on Na2ZnPO12 by Materials Project

description: Na2ZnPO12 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 3-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.28–2.92 Å. In the second Na site, Na is bonded in a 3-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.21–3.02 Å. Zn is bonded to four O atoms to form distorted ZnO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra and corners with two equivalent PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.95–2.02 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Na and one P atom. In the second O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Zn and one P atom. In the fourth O site, O is bonded in a water-like geometry to one Zn and one P atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Na and one O atom. The O–O bond length is 1.24 Å. In the sixth O site, O is bonded in a single-bond geometry to one O atom. In the seventh O site, O is bonded in an L-shaped geometry to one Na and one O atom. The O–O bond length is 1.24 Å. In the eighth O site, O is bonded in a bent 120 degrees geometry to two Na atoms. In the ninth O site, O is bonded in a 4-coordinate geometry to two equivalent Na and two equivalent Zn atoms. In the tenth O site, O is bonded in a distorted single-bond geometry to one Na and one O atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to two equivalent Na and one O atom. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one P atom.
DOI: 10.17188/1654414
title: Materials Data on YbEu(InCu4)2 by Materials Project

description: YbEu(Cu4In)2 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Yb is bonded in a 12-coordinate geometry to twelve Cu and four In atoms. There are a spread of Yb–Cu bond distances ranging from 2.95–3.01 Å. There are one shorter (3.09 Å) and three longer (3.13 Å) Yb–In bond lengths. Eu is bonded in a 12-coordinate geometry to twelve Cu and four In atoms. There are a spread of Eu–Cu bond distances ranging from 3.01–3.05 Å. All Eu–In bond lengths are 3.16 Å. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded to one Yb, two equivalent Eu, six Cu, and three In atoms to form a mixture of face, edge, and corner-sharing CuYbEu2In3Cu6 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.52–2.61 Å. There are two shorter (3.00 Å) and one longer (3.08 Å) Cu–In bond lengths. In the second Cu site, Cu is bonded to two equivalent Yb, one Eu, six Cu, and three In atoms to form a mixture of face, edge, and corner-sharing CuYb2EuIn3Cu6 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.53–2.59 Å. There are one shorter (2.92 Å) and two longer (3.00 Å) Cu–In bond lengths. In the third Cu site, Cu is bonded to three equivalent Eu, six Cu, and three equivalent In atoms to form CuEu3In3Cu6 cuboctahedra that share corners with eighteen CuYbEu2In3Cu6 cuboctahedra, edges with six equivalent CuEu3In3Cu6 cuboctahedra, and faces with eighteen CuYbEu2In3Cu6 cuboctahedra. All Cu–In bond lengths are 3.01 Å. In the fourth Cu site, Cu is bonded to three equivalent Yb, six Cu, and three equivalent In atoms to form CuYb3In3Cu6 cuboctahedra that share corners with eighteen CuYbEu2In3Cu6 cuboctahedra, edges with six equivalent CuYb3In3Cu6 cuboctahedra, and faces with eighteen CuYbEu2In3Cu6 cuboctahedra. All Cu–In bond lengths are 3.00 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 4-coordinate geometry to three equivalent Yb, one Eu, and twelve Cu atoms. In the second In site, In is bonded in a 4-coordinate geometry to one Yb, three equivalent Eu, and twelve Cu atoms.
DOI: 10.17188/1654415
title: Materials Data on P2WO8 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: 10.17188/1654416
title: Materials Data on ScAlFe by Materials Project

description: ScFeAl crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 12-coordinate geometry to three equivalent Sc, five Fe, and seven Al atoms. All Sc–Sc bond lengths are 3.16 Å. There are a spread of Sc–Fe bond distances ranging from 2.88–3.09 Å. There are a spread of Sc–Al bond distances ranging from 3.01–3.08 Å. In the second Sc site, Sc is bonded in a 12-coordinate geometry to four Sc, seven Fe, and five Al atoms. The Sc–Sc bond length is 2.92 Å. There are a spread of Sc–Fe bond distances ranging from 2.94–3.08 Å. There are a spread of Sc–Al bond distances ranging from 2.89–3.10 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six Sc and six Al atoms to form distorted FeSc6Al6 cuboctahedra that share corners with four equivalent AlSc6Al2Fe4 cuboctahedra, corners with six FeSc6Al6 cuboctahedra, edges with six FeSc6Al6 cuboctahedra, and faces with fourteen AlSc6Al2Fe4 cuboctahedra. There are a spread of Fe–Al bond distances ranging from 2.51–2.62 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to six Sc, four Fe, and two equivalent Al atoms. There are a spread of Fe–Fe bond distances ranging from 2.40–2.80 Å. Both Fe–Al bond lengths are 2.52 Å. In the third Fe site, Fe is bonded to six Sc, four equivalent Fe, and two equivalent Al atoms to form distorted FeSc6Al2Fe4 cuboctahedra that share corners with six FeSc6Al6 cuboctahedra, corners with twelve AlSc6Al2Fe4 cuboctahedra, edges with six FeSc6Al6 cuboctahedra, and faces with ten AlSc6Al2Fe4 cuboctahedra. Both Fe–Al bond lengths are 2.54 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Sc, four Fe, and two equivalent Al atoms to form distorted AlSc6Al2Fe4 cuboctahedra that share corners with four FeSc6Al6 cuboctahedra, corners with four equivalent AlSc6Al4Fe2 cuboctahedra, edges with six equivalent AlSc6Al2Fe4 cuboctahedra, faces with six FeSc6Al6 cuboctahedra, and faces with eight AlSc6Al2Fe4 cuboctahedra. Both Al–Al bond lengths are 2.71 Å. In the second Al site, Al is bonded to six Sc, two equivalent Fe, and four Al atoms to form distorted AlSc6Al4Fe2 cuboctahedra that share corners with four equivalent FeSc6Al2Fe4 cuboctahedra, corners with eight AlSc6Al2Fe4 cuboctahedra, edges with two equivalent AlSc6Al4Fe2 cuboctahedra, faces with six FeSc6Al6 cuboctahedra, and faces with ten AlSc6Al2Fe4 cuboctahedra. There are one shorter (2.56 Å) and one longer (2.64 Å) Al–Al bond lengths.
DOI: 10.17188/1654417
title: Materials Data on Ca2La4Ti5O18 by Materials Project

description: Ca2La4Ti5O18 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with six equivalent CaO12 cuboctahedra, corners with six LaO12 cuboctahedra, faces with three equivalent CaO12 cuboctahedra, faces with three equivalent LaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.74–2.77 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with three equivalent CaO12 cuboctahedra, corners with six equivalent LaO12 cuboctahedra, faces with three equivalent CaO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, and faces with seven TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.54–2.85 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form distorted LaO12 cuboctahedra that share corners with three equivalent CaO12 cuboctahedra, corners with six equivalent LaO12 cuboctahedra, corners with three equivalent TiO6 octahedra, faces with seven LaO12 cuboctahedra, and faces with four TiO6 octahedra. The corner-sharing octahedral tilt angles are 25°. There are a spread of La–O bond distances ranging from 2.51–2.97 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–O bond lengths are 1.95 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent LaO12 cuboctahedra, corners with three equivalent TiO6 octahedra, a faceface with one CaO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 6°. There is three shorter (1.87 Å) and three longer (2.07 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 TiO6 octahedra, faces with four equivalent CaO12 cuboctahedra, and faces with four LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There is three shorter (1.93 Å) and three longer (1.97 Å) Ti–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Ca2+, three La3+, and two Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to three equivalent Ca2+, one La3+, and two Ti4+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four La3+ and one Ti4+ atom.
DOI: 10.17188/1654418
title: Materials Data on Rb3Ho(PO4)2 by Materials Project

description: Rb3Ho(PO4)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are one shorter (2.77 Å) and six longer (2.97 Å) Rb–O bond lengths. In the second Rb1+ site, Rb1+ is bonded to twelve O2- atoms to form RbO12 cuboctahedra that share edges with six equivalent RbO12 cuboctahedra, edges with six equivalent PO4 tetrahedra, and faces with two equivalent HoO6 octahedra. There are six shorter (3.33 Å) and six longer (3.40 Å) Rb–O bond lengths. Ho3+ is bonded to six equivalent O2- atoms to form HoO6 octahedra that share corners with six equivalent PO4 tetrahedra and faces with two equivalent RbO12 cuboctahedra. All Ho–O bond lengths are 2.25 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent HoO6 octahedra and edges with three equivalent RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 14°. There is one shorter (1.52 Å) and three longer (1.57 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Rb1+, one Ho3+, and one P5+ atom.
DOI: 10.17188/1654419
title: Materials Data on KLi2(HO)3 by Materials Project

description: KLi2(HO)3 crystallizes in the monoclinic P2_1/m space group. The structure is one-dimensional and consists of one KLi2(HO)3 ribbon oriented in the (0, 1, 0) direction. K1+ is bonded in a 1-coordinate geometry to one O2- atom. The K–O bond length is 2.76 Å. Li1+ is bonded to four O2- atoms to form a mixture of distorted corner and edge-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.04 Å. There are three 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 single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Li1+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, two equivalent Li1+, and one H1+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Li1+ and one H1+ atom.
DOI: 10.17188/1654420
title: Materials Data on NaAgI2O3 by Materials Project

description: NaAgO3II crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional and consists of eight hydriodic acid molecules and one NaAgO3I framework. In the NaAgO3I framework, Na1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–3.09 Å. Ag1+ is bonded in a distorted single-bond geometry to one O2- and three equivalent I2+ atoms. The Ag–O bond length is 2.17 Å. There are one shorter (2.85 Å) and two longer (2.87 Å) Ag–I bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one O2- atom. The O–O bond length is 1.24 Å. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and one O2- atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one Ag1+ atom. I2+ is bonded in a trigonal non-coplanar geometry to three equivalent Ag1+ atoms.
DOI: 10.17188/1654421
title: Materials Data on ZnAg by Materials Project

description: AgZn is beta Np-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of two AgZn sheets oriented in the (0, 1, 0) direction. Ag is bonded in a 8-coordinate geometry to four equivalent Zn atoms. All Ag–Zn bond lengths are 2.74 Å. Zn is bonded in a 8-coordinate geometry to four equivalent Ag atoms.
DOI: 10.17188/1654422
title: Materials Data on Y6Cr(SiS7)2 by Materials Project

description: Y6Cr(SiS7)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.74–3.11 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.74–3.12 Å. In the third Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.74–3.11 Å. In the fourth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.74–2.98 Å. In the fifth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.74–2.98 Å. In the sixth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.74–2.98 Å. Cr2+ is bonded in an octahedral geometry to six S2- atoms. There are a spread of Cr–S bond distances ranging from 2.50–2.53 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.10 Å) and three longer (2.14 Å) Si–S bond lengths. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.10–2.14 Å. There are fourteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted tetrahedral geometry to three Y3+ and one Si4+ atom. In the second S2- site, S2- is bonded in a distorted tetrahedral geometry to three Y3+ and one Si4+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Y3+ and one Cr2+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Y3+ and one Cr2+ atom. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to four Y3+ and one Cr2+ atom. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to four Y3+ and one Cr2+ atom. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to four Y3+ and one Cr2+ atom. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to four Y3+ and one Cr2+ atom. In the ninth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Si4+ atom. In the tenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Si4+ atom. In the eleventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Si4+ atom. In the twelfth S2- site, S2- is bonded in a 4-coordinate geometry to three Y3+ and one Si4+ atom. In the thirteenth S2- site, S2- is bonded in a 4-coordinate geometry to three Y3+ and one Si4+ atom. In the fourteenth S2- site, S2- is bonded in a 4-coordinate geometry to three Y3+ and one Si4+ atom.
DOI: 10.17188/1654423
title: Materials Data on PmPrIn2 by Materials Project

description: PmPrIn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pm is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Pm–In bond lengths are 3.36 Å. Pr is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Pr–In bond lengths are 3.36 Å. In is bonded in a body-centered cubic geometry to four equivalent Pm and four equivalent Pr atoms.
DOI: 10.17188/1654424
title: Materials Data on Eu2InPt2 by Materials Project

description: Eu2Pt2In crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Eu is bonded in a 6-coordinate geometry to six equivalent Pt and four equivalent In atoms. There are a spread of Eu–Pt bond distances ranging from 3.14–3.28 Å. There are a spread of Eu–In bond distances ranging from 3.50–3.54 Å. Pt is bonded in a 9-coordinate geometry to six equivalent Eu, one Pt, and two equivalent In atoms. The Pt–Pt bond length is 2.68 Å. There are one shorter (2.78 Å) and one longer (2.79 Å) Pt–In bond lengths. In is bonded in a 12-coordinate geometry to eight equivalent Eu and four equivalent Pt atoms.
DOI: 10.17188/1654426
title: Materials Data on MoO4 by Materials Project

description: MoO4 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of four MoO4 sheets oriented in the (1, 0, 0) direction. Mo is bonded to six O atoms to form distorted corner-sharing MoO6 pentagonal pyramids. There are a spread of Mo–O bond distances ranging from 1.91–1.97 Å. There are three inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two equivalent Mo atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two equivalent Mo atoms. In the third O site, O is bonded in a 1-coordinate geometry to one Mo and one O atom. The O–O bond length is 1.45 Å.