cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1739726
title: Materials Data on CaNbNO2 by Materials Project

description: CaNbO2N is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to three equivalent N3- and five O2- atoms. There are a spread of Ca–N bond distances ranging from 2.44–2.80 Å. There are a spread of Ca–O bond distances ranging from 2.39–2.89 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to two equivalent N3- and four O2- atoms to form corner-sharing NbN2O4 octahedra. The corner-sharing octahedra tilt angles range from 27–30°. Both Nb–N bond lengths are 2.05 Å. There are two shorter (2.05 Å) and two longer (2.07 Å) Nb–O bond lengths. In the second Nb5+ site, Nb5+ is bonded to two equivalent N3- and four O2- atoms to form corner-sharing NbN2O4 octahedra. The corner-sharing octahedra tilt angles range from 27–30°. Both Nb–N bond lengths are 2.05 Å. There are two shorter (2.06 Å) and two longer (2.07 Å) Nb–O bond lengths. N3- is bonded in a 5-coordinate geometry to three equivalent Ca2+ and two Nb5+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and two Nb5+ atoms to form distorted corner-sharing OCa2Nb2 tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+ and two Nb5+ atoms.
DOI: 10.17188/1739727
title: Materials Data on Lu2B6Rh by Materials Project

description: Lu2RhB6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 12-coordinate geometry to three equivalent Rh and fourteen B atoms. There are a spread of Lu–Rh bond distances ranging from 3.04–3.14 Å. There are a spread of Lu–B bond distances ranging from 2.69–2.78 Å. In the second Lu site, Lu is bonded in a 12-coordinate geometry to two equivalent Rh and twelve B atoms. There are one shorter (2.83 Å) and one longer (2.84 Å) Lu–Rh bond lengths. There are a spread of Lu–B bond distances ranging from 2.57–2.60 Å. Rh is bonded in a 12-coordinate geometry to five Lu and ten B atoms. There are a spread of Rh–B bond distances ranging from 2.33–2.38 Å. There are six inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to six Lu and three B atoms. There are a spread of B–B bond distances ranging from 1.77–2.09 Å. In the second B site, B is bonded in a 9-coordinate geometry to four Lu, two equivalent Rh, and three B atoms. There is one shorter (1.73 Å) and one longer (1.81 Å) B–B bond length. In the third B site, B is bonded in a 9-coordinate geometry to four equivalent Lu, two equivalent Rh, and three B atoms. There are a spread of B–B bond distances ranging from 1.78–1.80 Å. In the fourth B site, B is bonded in a 9-coordinate geometry to four Lu, two equivalent Rh, and three B atoms. The B–B bond length is 1.80 Å. In the fifth B site, B is bonded in a 9-coordinate geometry to four Lu, two equivalent Rh, and three B atoms. The B–B bond length is 1.83 Å. In the sixth B site, B is bonded in a 9-coordinate geometry to four Lu, two equivalent Rh, and three B atoms.
DOI: 10.17188/1739728
title: Materials Data on SbPb3N 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: 10.17188/1739729
title: Materials Data on Mg3Si4 by Materials Project

description: Mg3Si4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–3.09 Å. In the second Mg site, Mg is bonded in a 6-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.21 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.00 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.43–2.64 Å. In the second Si site, Si is bonded in a 1-coordinate geometry to four Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.53–2.60 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. The Si–Si bond length is 2.50 Å. In the fourth Si site, Si is bonded in a 10-coordinate geometry to seven Mg and three Si atoms.
DOI: 10.17188/1739730
title: Materials Data on DyAsSe by Materials Project

description: DyAsSe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Dy3+ is bonded in a 9-coordinate geometry to four equivalent As1- and five equivalent Se2- atoms. There are a spread of Dy–As bond distances ranging from 3.08–3.17 Å. There are a spread of Dy–Se bond distances ranging from 2.90–3.04 Å. As1- is bonded in a 8-coordinate geometry to four equivalent Dy3+ and four equivalent As1- atoms. There are two shorter (2.59 Å) and two longer (2.99 Å) As–As bond lengths. Se2- is bonded in a 5-coordinate geometry to five equivalent Dy3+ atoms.
DOI: 10.17188/1739732
title: Materials Data on Co5CuS8 by Materials Project

description: Co5CuS8 is Spinel-like structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Co+2.80+ sites. In the first Co+2.80+ site, Co+2.80+ is bonded to six S2- atoms to form CoS6 octahedra that share corners with three equivalent CoS4 tetrahedra, corners with three equivalent CuS4 tetrahedra, and edges with six equivalent CoS6 octahedra. There are three shorter (2.23 Å) and three longer (2.28 Å) Co–S bond lengths. In the second Co+2.80+ site, Co+2.80+ is bonded to four equivalent S2- atoms to form corner-sharing CoS4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. All Co–S bond lengths are 2.15 Å. Cu2+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with twelve equivalent CoS6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Cu–S bond lengths are 2.24 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Co+2.80+ and one Cu2+ atom to form a mixture of distorted edge and corner-sharing SCo3Cu trigonal pyramids. In the second S2- site, S2- is bonded to four Co+2.80+ atoms to form distorted SCo4 trigonal pyramids that share corners with twelve SCo3Cu trigonal pyramids and edges with three equivalent SCo4 trigonal pyramids.
DOI: 10.17188/1739733
title: Materials Data on Cu3Pd13S7 by Materials Project

description: Pd13Cu3S7 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent Pd sites. In the first Pd site, Pd is bonded in a linear geometry to two S atoms. There are one shorter (2.28 Å) and one longer (2.37 Å) Pd–S bond lengths. In the second Pd site, Pd is bonded in a 3-coordinate geometry to one Cu and two S atoms. The Pd–Cu bond length is 2.75 Å. There are one shorter (2.29 Å) and one longer (2.35 Å) Pd–S bond lengths. In the third Pd site, Pd is bonded in a 3-coordinate geometry to one Cu and two S atoms. The Pd–Cu bond length is 2.75 Å. There are one shorter (2.30 Å) and one longer (2.35 Å) Pd–S bond lengths. In the fourth Pd site, Pd is bonded in a distorted trigonal non-coplanar geometry to three equivalent S atoms. All Pd–S bond lengths are 2.45 Å. Cu is bonded in a 3-coordinate geometry to three Pd and three S atoms. All Cu–S bond lengths are 2.44 Å. There are three inequivalent S sites. In the first S site, S is bonded to four Pd atoms to form distorted corner-sharing SPd4 trigonal pyramids. In the second S site, S is bonded to three equivalent Pd and three equivalent Cu atoms to form distorted SCu3Pd3 pentagonal pyramids that share corners with three equivalent SPd4 trigonal pyramids and edges with three equivalent SCu2Pd4 pentagonal pyramids. In the third S site, S is bonded to four Pd and two equivalent Cu atoms to form distorted SCu2Pd4 pentagonal pyramids that share corners with three equivalent SPd4 trigonal pyramids and edges with three SCu3Pd3 pentagonal pyramids.
DOI: 10.17188/1739735
title: Materials Data on Cs2AlAuCl6 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: 10.17188/1739737
title: Materials Data on SmZnPd by Materials Project

description: SmPdZn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Sm is bonded in a 11-coordinate geometry to five Pd and six equivalent Zn atoms. There are four shorter (2.99 Å) and one longer (3.03 Å) Sm–Pd bond lengths. There are two shorter (3.24 Å) and four longer (3.30 Å) Sm–Zn bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to three equivalent Sm and six equivalent Zn atoms. All Pd–Zn bond lengths are 2.68 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Sm and three equivalent Zn atoms. All Pd–Zn bond lengths are 2.86 Å. Zn is bonded in a 4-coordinate geometry to six equivalent Sm and four Pd atoms.
DOI: 10.17188/1739738
title: Materials Data on Ti6Al16Co7 by Materials Project

description: Ti6Co7Al16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ti is bonded in a 4-coordinate geometry to four equivalent Ti, four equivalent Co, and eight Al atoms. All Ti–Ti bond lengths are 3.17 Å. All Ti–Co bond lengths are 3.02 Å. There are four shorter (2.69 Å) and four longer (2.99 Å) Ti–Al bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to four equivalent Ti and eight Al atoms. There are four shorter (2.41 Å) and four longer (2.59 Å) Co–Al bond lengths. In the second Co site, Co is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Co–Al bond lengths are 2.42 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three equivalent Ti and three equivalent Co atoms. In the second Al site, Al is bonded to three equivalent Ti and four Co atoms to form a mixture of distorted corner, edge, and face-sharing AlTi3Co4 tetrahedra.
DOI: 10.17188/1739740
title: Materials Data on SrTl2In by Materials Project

description: SrTl2In crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two SrTl2In ribbons oriented in the (1, 0, 0) direction. Sr is bonded in a linear geometry to two equivalent Tl atoms. Both Sr–Tl bond lengths are 3.60 Å. Tl is bonded in a linear geometry to one Sr and one In atom. The Tl–In bond length is 2.98 Å. In is bonded in a linear geometry to two equivalent Tl atoms.
DOI: 10.17188/1739741
title: Materials Data on TmWC2 by Materials Project

description: TmWC2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tm3+ is bonded to seven C4- atoms to form distorted TmC7 pentagonal bipyramids that share corners with four equivalent TmC7 pentagonal bipyramids, corners with three equivalent WC5 trigonal bipyramids, edges with four equivalent TmC7 pentagonal bipyramids, edges with seven equivalent WC5 trigonal bipyramids, and faces with two equivalent TmC7 pentagonal bipyramids. There are a spread of Tm–C bond distances ranging from 2.43–2.55 Å. W5+ is bonded to five C4- atoms to form WC5 trigonal bipyramids that share corners with three equivalent TmC7 pentagonal bipyramids, corners with four equivalent WC5 trigonal bipyramids, edges with seven equivalent TmC7 pentagonal bipyramids, and edges with two equivalent WC5 trigonal bipyramids. There are a spread of W–C bond distances ranging from 2.01–2.28 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to four equivalent Tm3+ and two equivalent W5+ atoms to form a mixture of face, edge, and corner-sharing CTm4W2 octahedra. The corner-sharing octahedra tilt angles range from 12–60°. In the second C4- site, C4- is bonded to three equivalent Tm3+ and three equivalent W5+ atoms to form a mixture of face, edge, and corner-sharing CTm3W3 octahedra. The corner-sharing octahedra tilt angles range from 12–60°.
DOI: 10.17188/1739742
title: Materials Data on YbPmCd2 by Materials Project

description: YbPmCd2 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 Cd atoms. All Yb–Cd bond lengths are 3.30 Å. Pm is bonded in a body-centered cubic geometry to eight equivalent Cd atoms. All Pm–Cd bond lengths are 3.30 Å. Cd is bonded in a body-centered cubic geometry to four equivalent Yb and four equivalent Pm atoms.
DOI: 10.17188/1739743
title: Materials Data on HoCoGe2 by Materials Project

description: HoCoGe2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ho is bonded in a 10-coordinate geometry to four equivalent Co and ten Ge atoms. All Ho–Co bond lengths are 3.18 Å. There are a spread of Ho–Ge bond distances ranging from 3.10–3.26 Å. Co is bonded in a 5-coordinate geometry to four equivalent Ho and five Ge atoms. There are one shorter (2.26 Å) and four longer (2.37 Å) Co–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to six equivalent Ho, one Co, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.56 Å. In the second Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent Ho and four equivalent Co atoms.
DOI: 10.17188/1739744
title: Materials Data on CaScO3 by Materials Project

description: CaScO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ca is bonded to twelve equivalent O atoms to form CaO12 cuboctahedra that share corners with twelve equivalent CaO12 cuboctahedra, faces with six equivalent CaO12 cuboctahedra, and faces with eight equivalent ScO6 octahedra. All Ca–O bond lengths are 2.89 Å. Sc is bonded to six equivalent O atoms to form ScO6 octahedra that share corners with six equivalent ScO6 octahedra and faces with eight equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–O bond lengths are 2.04 Å. O is bonded in a distorted linear geometry to four equivalent Ca and two equivalent Sc atoms.
DOI: 10.17188/1739745
title: Materials Data on Li2Cr3TeO8 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: 10.17188/1739746
title: Materials Data on PmZr by Materials Project

description: PmZr crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Pm is bonded to six equivalent Pm and six equivalent Zr atoms to form PmPm6Zr6 cuboctahedra that share corners with eighteen equivalent PmPm6Zr6 cuboctahedra, edges with six equivalent PmPm6Zr6 cuboctahedra, edges with twelve equivalent ZrPm6Zr6 cuboctahedra, faces with eight equivalent PmPm6Zr6 cuboctahedra, and faces with twelve equivalent ZrPm6Zr6 cuboctahedra. All Pm–Pm bond lengths are 3.40 Å. All Pm–Zr bond lengths are 3.41 Å. Zr is bonded to six equivalent Pm and six equivalent Zr atoms to form ZrPm6Zr6 cuboctahedra that share corners with eighteen equivalent ZrPm6Zr6 cuboctahedra, edges with six equivalent ZrPm6Zr6 cuboctahedra, edges with twelve equivalent PmPm6Zr6 cuboctahedra, faces with eight equivalent ZrPm6Zr6 cuboctahedra, and faces with twelve equivalent PmPm6Zr6 cuboctahedra. All Zr–Zr bond lengths are 3.40 Å.
DOI: 10.17188/1739748
title: Materials Data on Li4Ti3Co3(WO8)2 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: 10.17188/1739749
title: Materials Data on Ba2YNi3O7 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: 10.17188/1739751
title: Materials Data on HgC2Br3N by Materials Project

description: HgBr2C2NBr crystallizes in the monoclinic P2/c space group. The structure is zero-dimensional and consists of two mercuric bromide molecules, eight C2NBr clusters, and two HgBr2 clusters. In each C2NBr cluster, there are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a water-like geometry to one N3- and one Br1- atom. The C–N bond length is 1.33 Å. The C–Br bond length is 1.90 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.21 Å. N3- is bonded in a linear geometry to two C2+ atoms. Br1- is bonded in a single-bond geometry to one C2+ atom. In each HgBr2 cluster, there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to three Br1- atoms. There are a spread of Hg–Br bond distances ranging from 2.45–3.35 Å. In the second Hg2+ site, Hg2+ is bonded in a linear geometry to two equivalent Br1- atoms. Both Hg–Br bond lengths are 2.45 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to two Hg2+ atoms. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Hg2+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Hg2+ atom.
DOI: 10.17188/1739753
title: Materials Data on LiTaO3 by Materials Project

description: LiTaO3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent LiO6 octahedra, corners with four equivalent TaO4 tetrahedra, and edges with two equivalent TaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Li–O bond distances ranging from 2.07–2.34 Å. Ta5+ is bonded to four O2- atoms to form TaO4 tetrahedra that share corners with four equivalent LiO6 octahedra, corners with two equivalent TaO4 tetrahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–78°. There are a spread of Ta–O bond distances ranging from 1.81–1.96 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Li1+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one Ta5+ atom.
DOI: 10.17188/1739754
title: Materials Data on EuSiPt by Materials Project

description: EuPtSi crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Eu2+ is bonded in a 4-coordinate geometry to four equivalent Si4- atoms. There are three shorter (3.29 Å) and one longer (3.30 Å) Eu–Si bond lengths. Pt2+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. All Pt–Si bond lengths are 2.35 Å. Si4- is bonded in a distorted trigonal planar geometry to four equivalent Eu2+ and three equivalent Pt2+ atoms.
DOI: 10.17188/1739755
title: Materials Data on TbCoSi3 by Materials Project

description: TbCoSi3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Tb3+ is bonded to twelve Si+1.33- atoms to form a mixture of face, edge, and corner-sharing TbSi12 cuboctahedra. There are a spread of Tb–Si bond distances ranging from 2.95–3.19 Å. Co1+ is bonded in a 5-coordinate geometry to five Si+1.33- atoms. There are one shorter (2.21 Å) and four longer (2.24 Å) Co–Si bond lengths. There are two inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to four equivalent Tb3+, one Co1+, and four equivalent Si+1.33- atoms. All Si–Si bond lengths are 2.58 Å. In the second Si+1.33- site, Si+1.33- is bonded in a 12-coordinate geometry to four equivalent Tb3+, two equivalent Co1+, and two equivalent Si+1.33- atoms.
DOI: 10.17188/1739756
title: Materials Data on YbH7C4O11 by Materials Project

description: YbC4H7O11 crystallizes in the tetragonal P4_2/n space group. The structure is two-dimensional and consists of two YbC4H7O11 sheets oriented in the (0, 0, 1) direction. Yb3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Yb–O bond distances ranging from 2.38–2.51 Å. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.26 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.26 Å) C–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.21 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.66 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Yb3+ and one C3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Yb3+, one C3+, and one H1+ atom. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Yb3+ and one C3+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one Yb3+ and two equivalent H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Yb3+ and one C3+ atom.
DOI: 10.17188/1739757
title: Materials Data on FeSbTe by Materials Project

description: FeSbTe is Marcasite-derived structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to two equivalent Sb1- and four equivalent Te2- atoms to form FeSb2Te4 octahedra that share corners with eight equivalent FeSb4Te2 octahedra and edges with two equivalent FeSb2Te4 octahedra. The corner-sharing octahedral tilt angles are 53°. Both Fe–Sb bond lengths are 2.57 Å. All Fe–Te bond lengths are 2.55 Å. In the second Fe3+ site, Fe3+ is bonded to four equivalent Sb1- and two equivalent Te2- atoms to form FeSb4Te2 octahedra that share corners with eight equivalent FeSb2Te4 octahedra and edges with two equivalent FeSb4Te2 octahedra. The corner-sharing octahedral tilt angles are 53°. All Fe–Sb bond lengths are 2.62 Å. Both Fe–Te bond lengths are 2.54 Å. Sb1- is bonded in a 4-coordinate geometry to three Fe3+ and one Sb1- atom. The Sb–Sb bond length is 2.87 Å. Te2- is bonded in a 3-coordinate geometry to three Fe3+ atoms.