cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1281571
title: Materials Data on Ba5Si3 by Materials Project

description: Ba5Si3 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to five Si atoms to form a mixture of distorted edge, face, and corner-sharing BaSi5 trigonal bipyramids. There are a spread of Ba–Si bond distances ranging from 3.40–3.62 Å. In the second Ba site, Ba is bonded to five Si atoms to form a mixture of distorted edge, face, and corner-sharing BaSi5 square pyramids. There are four shorter (3.52 Å) and one longer (3.61 Å) Ba–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to eight Ba and one Si atom. The Si–Si bond length is 2.43 Å. In the second Si site, Si is bonded in a distorted q6 geometry to nine Ba atoms.
DOI: 10.17188/1281572
title: Materials Data on TeWCl9 by Materials Project

description: WTeCl9 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one WTeCl9 ribbon oriented in the (1, 0, 0) direction. W5+ is bonded to six Cl1- atoms to form WCl6 octahedra that share corners with three equivalent TeCl6 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of W–Cl bond distances ranging from 2.28–2.43 Å. Te4+ is bonded to six Cl1- atoms to form distorted TeCl6 octahedra that share corners with three equivalent WCl6 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Te–Cl bond distances ranging from 2.33–3.22 Å. There are nine inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one W5+ and one Te4+ atom. In the second Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one W5+ and one Te4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one W5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one W5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one W5+ and one Te4+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one W5+ atom.
DOI: 10.17188/1281573
title: Materials Data on CdI2 by Materials Project

description: CdI2 is trigonal omega-like structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of nine CdI2 sheets oriented in the (0, 0, 1) direction. Cd2+ is bonded to six equivalent I1- atoms to form edge-sharing CdI6 octahedra. All Cd–I bond lengths are 3.05 Å. I1- is bonded in a distorted T-shaped geometry to three equivalent Cd2+ atoms.
DOI: 10.17188/1281574
title: Materials Data on ReTe3Br5 by Materials Project

description: ReTe3Br5 crystallizes in the monoclinic P2_1 space group. The structure is one-dimensional and consists of one ReTe3Br5 ribbon oriented in the (0, 1, 0) direction. there are two inequivalent Re5+ sites. In the first Re5+ site, Re5+ is bonded in a 7-coordinate geometry to five Te and two Br1- atoms. There are a spread of Re–Te bond distances ranging from 2.63–2.77 Å. There are one shorter (2.65 Å) and one longer (2.66 Å) Re–Br bond lengths. In the second Re5+ site, Re5+ is bonded in a 7-coordinate geometry to five Te and two Br1- atoms. There are a spread of Re–Te bond distances ranging from 2.65–2.75 Å. There are one shorter (2.66 Å) and one longer (2.67 Å) Re–Br bond lengths. There are six inequivalent Te sites. In the first Te site, Te is bonded in a 2-coordinate geometry to one Re5+ and four Br1- atoms. There are a spread of Te–Br bond distances ranging from 2.57–2.94 Å. In the second Te site, Te is bonded in a 6-coordinate geometry to two Re5+, one Te, and three Br1- atoms. The Te–Te bond length is 2.74 Å. There are a spread of Te–Br bond distances ranging from 3.49–3.86 Å. In the third Te site, Te is bonded in a 1-coordinate geometry to two Re5+ and one Br1- atom. The Te–Br bond length is 2.68 Å. In the fourth Te site, Te is bonded in a 5-coordinate geometry to one Re5+ and four Br1- atoms. There are a spread of Te–Br bond distances ranging from 2.58–2.94 Å. In the fifth Te site, Te is bonded in a 7-coordinate geometry to two Re5+, one Te, and four Br1- atoms. There are a spread of Te–Br bond distances ranging from 3.39–3.83 Å. In the sixth Te site, Te is bonded in a 1-coordinate geometry to two Re5+ and one Br1- atom. The Te–Br bond length is 2.72 Å. There are ten inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Te atom. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to one Re5+ and two Te atoms. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to one Re5+ and one Te atom. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to two Te atoms. In the fifth Br1- site, Br1- is bonded in a single-bond geometry to two Te atoms. In the sixth Br1- site, Br1- is bonded in a 1-coordinate geometry to one Re5+ and two Te atoms. In the seventh Br1- site, Br1- is bonded in a single-bond geometry to one Te atom. In the eighth Br1- site, Br1- is bonded in a 1-coordinate geometry to three Te atoms. In the ninth Br1- site, Br1- is bonded in a 1-coordinate geometry to one Re5+ and one Te atom. In the tenth Br1- site, Br1- is bonded in a distorted single-bond geometry to two Te atoms.
DOI: 10.17188/1281575
title: Materials Data on KCe2CuSe6 by Materials Project

description: KCuCe2Se6 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. K1+ is bonded in a distorted body-centered cubic geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.42–3.47 Å. There are two inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ce–Se bond distances ranging from 2.94–3.10 Å. In the second Ce4+ site, Ce4+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ce–Se bond distances ranging from 2.94–3.15 Å. Cu3+ is bonded in a tetrahedral geometry to four Se2- atoms. All Cu–Se bond lengths are 2.39 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Ce4+ and one Cu3+ atom. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent K1+, two Ce4+, and two Se2- atoms. There are one shorter (2.57 Å) and one longer (2.81 Å) Se–Se bond lengths. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent K1+, two Ce4+, one Cu3+, and one Se2- atom.
DOI: 10.17188/1281576
title: Materials Data on Ca3Y2(GeO4)3 by Materials Project

description: Ca3Y2Ge3O12 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Ca2+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.49 Å) and four longer (2.60 Å) Ca–O bond lengths. Y3+ is bonded to six equivalent O2- atoms to form YO6 octahedra that share corners with six equivalent GeO4 tetrahedra. All Y–O bond lengths are 2.26 Å. Ge4+ is bonded to four equivalent O2- atoms to form GeO4 tetrahedra that share corners with four equivalent YO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Ge–O bond lengths are 1.79 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Y3+, and one Ge4+ atom.
DOI: 10.17188/1281578
title: Materials Data on Mn3Bi by Materials Project

description: Mn3Bi crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 2-coordinate geometry to four equivalent Mn and two equivalent Bi atoms. There are two shorter (2.81 Å) and two longer (2.95 Å) Mn–Mn bond lengths. Both Mn–Bi bond lengths are 2.90 Å. In the second Mn site, Mn is bonded in a 1-coordinate geometry to eight Mn and three Bi atoms. There are two shorter (2.68 Å) and two longer (3.10 Å) Mn–Mn bond lengths. There are a spread of Mn–Bi bond distances ranging from 2.79–3.15 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 6-coordinate geometry to six Mn atoms. In the second Bi site, Bi is bonded in a 12-coordinate geometry to twelve equivalent Mn and two equivalent Bi atoms. Both Bi–Bi bond lengths are 3.10 Å.
DOI: 10.17188/1281580
title: Materials Data on CdI2 by Materials Project

description: CdI2 is trigonal omega-like structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of fifteen CdI2 sheets oriented in the (0, 0, 1) direction. Cd2+ is bonded to six equivalent I1- atoms to form edge-sharing CdI6 octahedra. All Cd–I bond lengths are 3.05 Å. I1- is bonded in a distorted T-shaped geometry to three equivalent Cd2+ atoms.
DOI: 10.17188/1281581
title: Materials Data on Cs2UTa6(Cl5O)3 by Materials Project

description: Cs2UTa6(OCl5)3 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to twelve Cl atoms. There are a spread of Cs–Cl bond distances ranging from 3.52–4.02 Å. U is bonded in a trigonal planar geometry to three equivalent O and six equivalent Cl atoms. All U–O bond lengths are 2.33 Å. All U–Cl bond lengths are 3.18 Å. Ta is bonded in a 5-coordinate geometry to one O and four Cl atoms. The Ta–O bond length is 2.03 Å. There are a spread of Ta–Cl bond distances ranging from 2.48–2.61 Å. O is bonded in a distorted T-shaped geometry to one U and two equivalent Ta atoms. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a 4-coordinate geometry to two equivalent Cs, one U, and one Ta atom. In the second Cl site, Cl is bonded in a 3-coordinate geometry to one Cs and two equivalent Ta atoms. In the third Cl site, Cl is bonded in a 2-coordinate geometry to two equivalent Cs and two equivalent Ta atoms.
DOI: 10.17188/1281582
title: Materials Data on CdI2 by Materials Project

description: CdI2 is trigonal omega-like structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of fourteen CdI2 sheets oriented in the (0, 0, 1) direction. Cd2+ is bonded to six equivalent I1- atoms to form edge-sharing CdI6 octahedra. There are three shorter (3.04 Å) and three longer (3.05 Å) Cd–I bond lengths. I1- is bonded in a distorted T-shaped geometry to three equivalent Cd2+ atoms.
DOI: 10.17188/1281583
title: Materials Data on TaTeCl9 by Materials Project

description: TaTeCl9 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four TaTeCl9 clusters. Ta5+ is bonded to six Cl1- atoms to form TaCl6 octahedra that share a cornercorner with one TeCl6 octahedra and an edgeedge with one TeCl6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Ta–Cl bond distances ranging from 2.29–2.51 Å. Te4+ is bonded to six Cl1- atoms to form distorted TeCl6 octahedra that share a cornercorner with one TaCl6 octahedra and an edgeedge with one TaCl6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Te–Cl bond distances ranging from 2.33–3.27 Å. There are nine inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to one Ta5+ and one Te4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Ta5+ and one Te4+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the seventh Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ta5+ and one Te4+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom.
DOI: 10.17188/1281584
title: Materials Data on KCuF3 by Materials Project

description: KCuF3 is (Cubic) Perovskite structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. K1+ is bonded to twelve F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, and faces with eight CuF6 octahedra. There are a spread of K–F bond distances ranging from 2.87–2.94 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with six equivalent CuF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Cu–F bond distances ranging from 1.96–2.20 Å. In the second Cu2+ site, Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with six equivalent CuF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Cu–F bond distances ranging from 1.95–2.19 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 6-coordinate geometry to four equivalent K1+ and two Cu2+ atoms. In the second F1- site, F1- is bonded in a distorted linear geometry to four equivalent K1+ and two Cu2+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to four equivalent K1+ and two Cu2+ atoms.
DOI: 10.17188/1281585
title: Materials Data on NbTeCl9 by Materials Project

description: NbTeCl9 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four NbTeCl9 clusters. Nb5+ is bonded to six Cl1- atoms to form NbCl6 octahedra that share a cornercorner with one TeCl6 octahedra and an edgeedge with one TeCl6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Nb–Cl bond distances ranging from 2.30–2.54 Å. Te4+ is bonded to six Cl1- atoms to form distorted TeCl6 octahedra that share a cornercorner with one NbCl6 octahedra and an edgeedge with one NbCl6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Te–Cl bond distances ranging from 2.34–3.26 Å. There are nine inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the second Cl1- site, Cl1- is bonded in a water-like geometry to one Nb5+ and one Te4+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Nb5+ and one Te4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the ninth Cl1- site, Cl1- is bonded in a water-like geometry to one Nb5+ and one Te4+ atom.
DOI: 10.17188/1281586
title: Materials Data on Rb5Mo18S19 by Materials Project

description: Rb5Mo18S19 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are five inequivalent Rb sites. In the first Rb site, Rb is bonded in a 7-coordinate geometry to seven S atoms. There are a spread of Rb–S bond distances ranging from 3.41–3.55 Å. In the second Rb site, Rb is bonded in a 9-coordinate geometry to nine S atoms. There are a spread of Rb–S bond distances ranging from 3.40–3.81 Å. In the third Rb site, Rb is bonded in a 9-coordinate geometry to nine S atoms. There are a spread of Rb–S bond distances ranging from 3.46–3.68 Å. In the fourth Rb site, Rb is bonded in a 9-coordinate geometry to nine S atoms. There are a spread of Rb–S bond distances ranging from 3.49–3.61 Å. In the fifth Rb site, Rb is bonded in a 9-coordinate geometry to nine S atoms. There are a spread of Rb–S bond distances ranging from 3.48–3.68 Å. There are six inequivalent Mo sites. In the first Mo site, Mo is bonded in a distorted see-saw-like geometry to four S atoms. There are a spread of Mo–S bond distances ranging from 2.49–2.60 Å. In the second Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.63 Å. In the third Mo site, Mo is bonded in a distorted see-saw-like geometry to four S atoms. There are a spread of Mo–S bond distances ranging from 2.46–2.61 Å. In the fourth Mo site, Mo is bonded in a distorted see-saw-like geometry to four S atoms. There are a spread of Mo–S bond distances ranging from 2.49–2.61 Å. In the fifth Mo site, Mo is bonded in a distorted see-saw-like geometry to four S atoms. There are a spread of Mo–S bond distances ranging from 2.49–2.61 Å. In the sixth Mo site, Mo is bonded in a distorted see-saw-like geometry to four S atoms. There are a spread of Mo–S bond distances ranging from 2.50–2.61 Å. There are seven inequivalent S sites. In the first S site, S is bonded in a 7-coordinate geometry to three Rb and four Mo atoms. In the second S site, S is bonded in a distorted pentagonal planar geometry to one Rb and four Mo atoms. In the third S site, S is bonded in a 6-coordinate geometry to two Rb and four Mo atoms. In the fourth S site, S is bonded in a 7-coordinate geometry to three Rb and four Mo atoms. In the fifth S site, S is bonded in a 4-coordinate geometry to one Rb and three equivalent Mo atoms. In the sixth S site, S is bonded in a 6-coordinate geometry to two Rb and four Mo atoms. In the seventh S site, S is bonded in a 7-coordinate geometry to three Rb and four Mo atoms.
DOI: 10.17188/1281587
title: Materials Data on Rb3Ce(PSe4)2 by Materials Project

description: Rb3Ce(PSe4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.47–4.05 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.46–3.97 Å. In the third Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.52–3.69 Å. Ce3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ce–Se bond distances ranging from 3.01–3.38 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of P–Se bond distances ranging from 2.20–2.25 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of P–Se bond distances ranging from 2.19–2.25 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to two Rb1+, one Ce3+, and one P5+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three Rb1+, one Ce3+, and one P5+ atom. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to two Rb1+, two equivalent Ce3+, and one P5+ atom. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to three Rb1+, one Ce3+, and one P5+ atom. In the fifth Se2- site, Se2- is bonded in a 1-coordinate geometry to three Rb1+, one Ce3+, and one P5+ atom. In the sixth Se2- site, Se2- is bonded to four Rb1+ and one P5+ atom to form distorted edge-sharing SeRb4P square pyramids. In the seventh Se2- site, Se2- is bonded in a 1-coordinate geometry to four Rb1+ and one P5+ atom. In the eighth Se2- site, Se2- is bonded in a 1-coordinate geometry to one Rb1+, two equivalent Ce3+, and one P5+ atom.
DOI: 10.17188/1281588
title: Materials Data on Cs2TeO4 by Materials Project

description: Cs2TeO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to one O2- atom. The Cs–O bond length is 2.94 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.09–3.41 Å. Te6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.85 Å) and one longer (1.86 Å) Te–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Te6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Cs1+ and one Te6+ atom.
DOI: 10.17188/1281589
title: Materials Data on LaNb2CuClO7 by Materials Project

description: (CuCl)LaNb2O7 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. La3+ is bonded to twelve O2- atoms to form a mixture of corner and face-sharing LaO12 cuboctahedra. There are eight shorter (2.69 Å) and four longer (2.77 Å) La–O bond lengths. Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.80–2.29 Å. Cu2+ is bonded in a distorted linear geometry to two equivalent O2- and four equivalent Cl1- atoms. Both Cu–O bond lengths are 1.83 Å. All Cu–Cl bond lengths are 2.77 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent La3+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to one Nb5+ and one Cu2+ atom. In the third O2- site, O2- is bonded to four equivalent La3+ and two equivalent Nb5+ atoms to form a mixture of distorted edge and corner-sharing OLa4Nb2 octahedra. The corner-sharing octahedral tilt angles are 0°. Cl1- is bonded in a square co-planar geometry to four equivalent Cu2+ atoms.
DOI: 10.17188/1281590
title: Materials Data on Fe2Mo4C by Materials Project

description: Fe2Mo4C crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are four inequivalent Mo sites. In the first Mo site, Mo is bonded in a 6-coordinate geometry to six equivalent Fe atoms. All Mo–Fe bond lengths are 2.44 Å. In the second Mo site, Mo is bonded in a 6-coordinate geometry to six Fe atoms. All Mo–Fe bond lengths are 2.44 Å. In the third Mo site, Mo is bonded in a 2-coordinate geometry to four Fe and two equivalent C atoms. There are two shorter (2.72 Å) and two longer (2.91 Å) Mo–Fe bond lengths. Both Mo–C bond lengths are 2.13 Å. In the fourth Mo site, Mo is bonded in a 2-coordinate geometry to four Fe and two C atoms. There are a spread of Mo–Fe bond distances ranging from 2.71–2.92 Å. Both Mo–C bond lengths are 2.13 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to nine Mo and three Fe atoms. There are two shorter (2.60 Å) and one longer (2.61 Å) Fe–Fe bond lengths. In the second Fe site, Fe is bonded in a 12-coordinate geometry to nine Mo and three equivalent Fe atoms. There are two inequivalent C sites. In the first C site, C is bonded to six Mo atoms to form corner-sharing CMo6 octahedra. The corner-sharing octahedral tilt angles are 40°. In the second C site, C is bonded to six equivalent Mo atoms to form corner-sharing CMo6 octahedra. The corner-sharing octahedral tilt angles are 40°.