cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1651637
title: Materials Data on AlP2CN3O10 by Materials Project

description: CN3Al(PO5)2 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of four guanidine molecules and two Al(PO5)2 sheets oriented in the (0, 0, 1) direction. In each Al(PO5)2 sheet, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.84–1.92 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 15–35°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Al3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Al3+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom.
DOI: 10.17188/1651638
title: Materials Data on CrRe13B6 by Materials Project

description: CrRe13B6 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Cr is bonded in a 3-coordinate geometry to three equivalent B atoms. All Cr–B bond lengths are 2.19 Å. There are five inequivalent Re sites. In the first Re site, Re is bonded in a 2-coordinate geometry to four B atoms. There are two shorter (2.26 Å) and two longer (2.61 Å) Re–B bond lengths. In the second Re site, Re is bonded in a 2-coordinate geometry to two equivalent B atoms. Both Re–B bond lengths are 2.26 Å. In the third Re site, Re is bonded in a 3-coordinate geometry to three equivalent B atoms. All Re–B bond lengths are 2.24 Å. In the fourth Re site, Re is bonded in a 3-coordinate geometry to three B atoms. There are one shorter (2.17 Å) and two longer (2.22 Å) Re–B bond lengths. In the fifth Re site, Re is bonded in a 3-coordinate geometry to three B atoms. There are one shorter (2.20 Å) and two longer (2.25 Å) Re–B bond lengths. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to six Re atoms. In the second B site, B is bonded in a 6-coordinate geometry to one Cr and seven Re atoms.
DOI: 10.17188/1651639
title: Materials Data on Cu2AgO4 by Materials Project

description: AgCu2O4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ag3+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.12 Å) and two longer (2.14 Å) Ag–O bond lengths. There are two inequivalent Cu+2.50+ sites. In the first Cu+2.50+ site, Cu+2.50+ is bonded in a square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.87 Å. In the second Cu+2.50+ site, Cu+2.50+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.84 Å) and two longer (1.85 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Ag3+ and two Cu+2.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ag3+ and two Cu+2.50+ atoms.
DOI: 10.17188/1651640
title: Materials Data on Pr2Sb3Pd by Materials Project

description: (PrSb)2PdSb crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one antimony molecule, one palladium molecule, and two PrSb clusters. In each PrSb cluster, Pr3+ is bonded in a single-bond geometry to one Sb+2.67- atom. The Pr–Sb bond length is 2.73 Å. Sb+2.67- is bonded in a single-bond geometry to one Pr3+ atom.
DOI: 10.17188/1651642
title: Materials Data on CaBiIO2 by Materials Project

description: CaBiO2I crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ca2+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent I1- atoms. All Ca–O bond lengths are 2.32 Å. All Ca–I bond lengths are 3.55 Å. Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent I1- atoms. All Bi–O bond lengths are 2.27 Å. All Bi–I bond lengths are 3.80 Å. O2- is bonded to two equivalent Ca2+ and two equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Bi2 tetrahedra. I1- is bonded in a 8-coordinate geometry to four equivalent Ca2+ and four equivalent Bi3+ atoms.
DOI: 10.17188/1651643
title: Materials Data on CaLaGa3S6O by Materials Project

description: CaLaGa3S6O crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Ca2+ is bonded in a 1-coordinate geometry to seven S2- and one O2- atom. There are a spread of Ca–S bond distances ranging from 3.00–3.08 Å. The Ca–O bond length is 2.61 Å. La3+ is bonded in a 1-coordinate geometry to seven S2- and one O2- atom. There are a spread of La–S bond distances ranging from 2.96–3.10 Å. The La–O bond length is 2.52 Å. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.26–2.30 Å. In the second Ga3+ site, Ga3+ is bonded to three S2- and one O2- atom to form distorted corner-sharing GaS3O tetrahedra. There are a spread of Ga–S bond distances ranging from 2.22–2.30 Å. The Ga–O bond length is 1.93 Å. In the third Ga3+ site, Ga3+ is bonded to three S2- and one O2- atom to form distorted corner-sharing GaS3O tetrahedra. There are a spread of Ga–S bond distances ranging from 2.22–2.30 Å. The Ga–O bond length is 1.91 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ca2+, one La3+, and one Ga3+ atom to form distorted SCa2LaGa tetrahedra that share corners with two equivalent OCaLaGa2 tetrahedra, corners with four SCa2LaGa tetrahedra, corners with three equivalent SCa2Ga2 trigonal pyramids, an edgeedge with one SCaLa2Ga tetrahedra, an edgeedge with one OCaLaGa2 tetrahedra, and an edgeedge with one SCa2Ga2 trigonal pyramid. In the second S2- site, S2- is bonded to one Ca2+, two equivalent La3+, and one Ga3+ atom to form distorted SCaLa2Ga tetrahedra that share corners with two equivalent OCaLaGa2 tetrahedra, corners with four SCa2LaGa tetrahedra, corners with two equivalent SCa2Ga2 trigonal pyramids, an edgeedge with one SCa2LaGa tetrahedra, and an edgeedge with one OCaLaGa2 tetrahedra. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one Ca2+, one La3+, and two Ga3+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one Ca2+, one La3+, and two Ga3+ atoms. In the fifth S2- site, S2- is bonded to two equivalent Ca2+ and two Ga3+ atoms to form distorted SCa2Ga2 trigonal pyramids that share a cornercorner with one OCaLaGa2 tetrahedra, corners with five SCa2LaGa tetrahedra, corners with two equivalent SCa2Ga2 trigonal pyramids, an edgeedge with one SCa2LaGa tetrahedra, and an edgeedge with one OCaLaGa2 tetrahedra. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two Ga3+ atoms. O2- is bonded to one Ca2+, one La3+, and two Ga3+ atoms to form distorted OCaLaGa2 tetrahedra that share corners with four SCa2LaGa tetrahedra, a cornercorner with one SCa2Ga2 trigonal pyramid, edges with two SCa2LaGa tetrahedra, and an edgeedge with one SCa2Ga2 trigonal pyramid.
DOI: 10.17188/1651644
title: Materials Data on HfH3 by Materials Project

description: HfH3 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Hf is bonded to twelve equivalent H atoms to form a mixture of distorted face and corner-sharing HfH12 cuboctahedra. There are a spread of Hf–H bond distances ranging from 2.02–2.38 Å. H is bonded in a distorted see-saw-like geometry to four equivalent Hf atoms.
DOI: 10.17188/1651645
title: Materials Data on YbSmB12 by Materials Project

description: YbSmB12 is Calcium hexaboride-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Yb3+ is bonded in a 1-coordinate geometry to twenty-four equivalent B+0.50- atoms. All Yb–B bond lengths are 3.03 Å. Sm3+ is bonded in a 1-coordinate geometry to twenty-four equivalent B+0.50- atoms. All Sm–B bond lengths are 3.03 Å. B+0.50- is bonded in a 1-coordinate geometry to two equivalent Yb3+, two equivalent Sm3+, and five equivalent B+0.50- atoms. There is one shorter (1.65 Å) and four longer (1.75 Å) B–B bond length.
DOI: 10.17188/1651647
title: Materials Data on Dy(NiBi)2 by Materials Project

description: Dy(NiBi)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Dy is bonded in a 4-coordinate geometry to eight Ni and nine Bi atoms. There are four shorter (3.25 Å) and four longer (3.58 Å) Dy–Ni bond lengths. There are a spread of Dy–Bi bond distances ranging from 3.41–3.67 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted body-centered cubic geometry to four equivalent Dy and four equivalent Bi atoms. All Ni–Bi bond lengths are 2.63 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to four equivalent Dy and five Bi atoms. There are one shorter (2.51 Å) and four longer (2.67 Å) Ni–Bi bond lengths. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 4-coordinate geometry to four equivalent Dy and four equivalent Ni atoms. In the second Bi site, Bi is bonded in a 5-coordinate geometry to five equivalent Dy and five Ni atoms.
DOI: 10.17188/1651648
title: Materials Data on LuNi by Materials Project

description: LuNi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Lu is bonded in a 7-coordinate geometry to seven equivalent Ni atoms. There are a spread of Lu–Ni bond distances ranging from 2.80–2.85 Å. Ni is bonded in a 9-coordinate geometry to seven equivalent Lu and two equivalent Ni atoms. Both Ni–Ni bond lengths are 2.48 Å.
DOI: 10.17188/1651649
title: Materials Data on Li3MnV(PO4)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: 10.17188/1651650
title: Materials Data on LaPtO3 by Materials Project

description: LaPtO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. La2+ is bonded to twelve equivalent O2- atoms to form LaO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, and faces with eight equivalent PtO6 octahedra. All La–O bond lengths are 2.89 Å. Pt4+ is bonded to six equivalent O2- atoms to form PtO6 octahedra that share corners with six equivalent PtO6 octahedra and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pt–O bond lengths are 2.04 Å. O2- is bonded to four equivalent La2+ and two equivalent Pt4+ atoms to form a mixture of distorted corner, edge, and face-sharing OLa4Pt2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1651651
title: Materials Data on Fe(NCl)2 by Materials Project

description: Fe(NCl)2 crystallizes in the orthorhombic Cmmm space group. The structure is one-dimensional and consists of two Fe(NCl)2 ribbons oriented in the (0, 0, 1) direction. Fe2+ is bonded to two equivalent N and four equivalent Cl1- atoms to form edge-sharing FeN2Cl4 octahedra. Both Fe–N bond lengths are 1.68 Å. All Fe–Cl bond lengths are 2.32 Å. N is bonded in a single-bond geometry to one Fe2+ atom. Cl1- is bonded in an L-shaped geometry to two equivalent Fe2+ atoms.
DOI: 10.17188/1651652
title: Materials Data on Cu7PSe6 by Materials Project

description: Cu7PSe6 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form distorted CuSe4 trigonal pyramids that share corners with two equivalent PSe4 tetrahedra and corners with six equivalent CuSe4 trigonal pyramids. There are a spread of Cu–Se bond distances ranging from 2.40–2.68 Å. In the second Cu1+ site, Cu1+ is bonded in a distorted rectangular see-saw-like geometry to four Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.39–2.99 Å. In the third Cu1+ site, Cu1+ is bonded in a linear geometry to two Se2- atoms. There are one shorter (2.28 Å) and one longer (2.34 Å) Cu–Se bond lengths. P5+ is bonded to four Se2- atoms to form PSe4 tetrahedra that share corners with six equivalent CuSe4 trigonal pyramids. There are three shorter (2.22 Å) and one longer (2.24 Å) P–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Cu1+ and one P5+ atom to form corner-sharing SeCu3P trigonal pyramids. In the second Se2- site, Se2- is bonded to three Cu1+ and one P5+ atom to form distorted corner-sharing SeCu3P tetrahedra. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to seven Cu1+ atoms. In the fourth Se2- site, Se2- is bonded in a 7-coordinate geometry to seven Cu1+ atoms.
DOI: 10.17188/1651653
title: Materials Data on LiMo(PO4)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: 10.17188/1651654
title: Materials Data on Sm3(Ge3Pd10)2 by Materials Project

description: Sm3(Pd10Ge3)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded to sixteen Pd atoms to form distorted SmPd16 tetrahedra that share edges with six equivalent SmPd16 tetrahedra, edges with twelve equivalent PdSmGe3Pd6 tetrahedra, faces with four equivalent SmPd12 cuboctahedra, and faces with four equivalent PdSmGe3Pd6 tetrahedra. There are four shorter (2.86 Å) and twelve longer (3.42 Å) Sm–Pd bond lengths. In the second Sm site, Sm is bonded to twelve equivalent Pd atoms to form SmPd12 cuboctahedra that share edges with twenty-four equivalent PdSmGe3Pd6 tetrahedra and faces with eight equivalent SmPd16 tetrahedra. All Sm–Pd bond lengths are 3.08 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to one Sm, six equivalent Pd, and three equivalent Ge atoms to form PdSmGe3Pd6 tetrahedra that share corners with three equivalent PdSmGe3Pd6 tetrahedra, edges with three equivalent SmPd12 cuboctahedra, edges with three equivalent SmPd16 tetrahedra, edges with three equivalent PdSmGe3Pd6 tetrahedra, a faceface with one SmPd16 tetrahedra, and faces with six equivalent PdSmGe3Pd6 tetrahedra. All Pd–Pd bond lengths are 3.08 Å. All Pd–Ge bond lengths are 2.53 Å. In the second Pd site, Pd is bonded in a 2-coordinate geometry to three Sm, nine Pd, and two equivalent Ge atoms. There are one shorter (2.71 Å) and four longer (3.08 Å) Pd–Pd bond lengths. Both Pd–Ge bond lengths are 2.49 Å. Ge is bonded in a 8-coordinate geometry to eight Pd atoms.
DOI: 10.17188/1651655
title: Materials Data on Ce2Si5Rh3 by Materials Project

description: Ce2Rh3Si5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Ce4+ is bonded in a 10-coordinate geometry to ten Si4- atoms. There are a spread of Ce–Si bond distances ranging from 3.02–3.23 Å. There are two inequivalent Rh4+ sites. In the first Rh4+ site, Rh4+ is bonded in a distorted hexagonal planar geometry to six Si4- atoms. There are four shorter (2.45 Å) and two longer (2.62 Å) Rh–Si bond lengths. In the second Rh4+ site, Rh4+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Rh–Si bond distances ranging from 2.37–2.45 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 4-coordinate geometry to four equivalent Ce4+ and four equivalent Rh4+ atoms. In the second Si4- site, Si4- is bonded in a 2-coordinate geometry to four equivalent Ce4+, three Rh4+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.52 Å. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Ce4+, three Rh4+, and two equivalent Si4- atoms.
DOI: 10.17188/1651656
title: Materials Data on TbCuSn by Materials Project

description: TbCuSn crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to six equivalent Cu and six equivalent Sn atoms. There are three shorter (2.96 Å) and three longer (3.50 Å) Tb–Cu bond lengths. There are three shorter (3.12 Å) and three longer (3.29 Å) Tb–Sn bond lengths. Cu is bonded in a 10-coordinate geometry to six equivalent Tb and four equivalent Sn atoms. There are three shorter (2.70 Å) and one longer (3.05 Å) Cu–Sn bond lengths. Sn is bonded in a 10-coordinate geometry to six equivalent Tb and four equivalent Cu atoms.
DOI: 10.17188/1651657
title: Materials Data on Nd2Ga2Fe15 by Materials Project

description: Nd2Fe15Ga2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Nd is bonded in a 10-coordinate geometry to eighteen Fe and one Ga atom. There are a spread of Nd–Fe bond distances ranging from 3.06–3.36 Å. The Nd–Ga bond length is 3.07 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Nd, eight Fe, and two equivalent Ga atoms to form distorted FeNd2Ga2Fe8 cuboctahedra that share corners with twenty-two FeNd2Ga2Fe8 cuboctahedra, edges with ten FeNd3GaFe8 cuboctahedra, and faces with eighteen FeNd2Ga2Fe8 cuboctahedra. There are four shorter (2.45 Å) and four longer (2.46 Å) Fe–Fe bond lengths. Both Fe–Ga bond lengths are 2.59 Å. In the second Fe site, Fe is bonded to two equivalent Nd, eight Fe, and two equivalent Ga atoms to form a mixture of distorted edge, corner, and face-sharing FeNd2Ga2Fe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.48–2.68 Å. Both Fe–Ga bond lengths are 2.80 Å. In the third Fe site, Fe is bonded to three equivalent Nd, eight Fe, and one Ga atom to form a mixture of edge, corner, and face-sharing FeNd3GaFe8 cuboctahedra. Both Fe–Fe bond lengths are 2.49 Å. The Fe–Ga bond length is 2.61 Å. Ga is bonded in a 8-coordinate geometry to one Nd, twelve Fe, and one Ga atom. The Ga–Ga bond length is 2.60 Å.
DOI: 10.17188/1651658
title: Materials Data on Tb3Sn7 by Materials Project

description: Tb3Sn7 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded to twelve Sn atoms to form a mixture of corner and face-sharing TbSn12 cuboctahedra. There are four shorter (3.18 Å) and eight longer (3.37 Å) Tb–Sn bond lengths. In the second Tb site, Tb is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Tb–Sn bond distances ranging from 3.24–3.45 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a square co-planar geometry to four equivalent Tb and eight Sn atoms. All Sn–Sn bond lengths are 3.37 Å. In the second Sn site, Sn is bonded in a 10-coordinate geometry to four Tb and six Sn atoms. All Sn–Sn bond lengths are 3.18 Å. In the third Sn site, Sn is bonded in a 10-coordinate geometry to four Tb and six Sn atoms. In the fourth Sn site, Sn is bonded in a 8-coordinate geometry to six equivalent Tb and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.02 Å.
DOI: 10.17188/1651659
title: Materials Data on Ba4(Sn3Bi)3 by Materials Project

description: Ba4(Sn3Bi)3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded to nine Sn and three equivalent Bi atoms to form a mixture of distorted face and corner-sharing BaSn9Bi3 cuboctahedra. There are three shorter (3.63 Å) and six longer (3.70 Å) Ba–Sn bond lengths. All Ba–Bi bond lengths are 3.73 Å. In the second Ba site, Ba is bonded to six equivalent Sn and six equivalent Bi atoms to form BaSn6Bi6 cuboctahedra that share corners with six equivalent BaSn6Bi6 cuboctahedra and faces with eight BaSn9Bi3 cuboctahedra. All Ba–Sn bond lengths are 3.77 Å. All Ba–Bi bond lengths are 3.68 Å. In the third Ba site, Ba is bonded to twelve Sn atoms to form distorted BaSn12 cuboctahedra that share corners with six equivalent BaSn12 cuboctahedra and faces with eight BaSn9Bi3 cuboctahedra. There are six shorter (3.69 Å) and six longer (3.77 Å) Ba–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to four Ba, four Sn, and two equivalent Bi atoms. There are two shorter (3.10 Å) and two longer (3.37 Å) Sn–Sn bond lengths. Both Sn–Bi bond lengths are 3.47 Å. In the second Sn site, Sn is bonded in a 4-coordinate geometry to four Ba and six Sn atoms. Both Sn–Sn bond lengths are 3.05 Å. Bi is bonded in a 4-coordinate geometry to four Ba and four equivalent Sn atoms.
DOI: 10.17188/1651660
title: Materials Data on Ce4MgRh by Materials Project

description: MgCe4Rh crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Ce atoms to form a mixture of face and corner-sharing MgCe9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.15 Å. There are a spread of Mg–Ce bond distances ranging from 3.32–3.53 Å. There are three inequivalent Ce sites. In the first Ce site, Ce is bonded in a 3-coordinate geometry to three equivalent Mg and three equivalent Rh atoms. All Ce–Rh bond lengths are 2.87 Å. In the second Ce site, Ce is bonded in a bent 150 degrees geometry to two equivalent Mg and two equivalent Rh atoms. Both Ce–Rh bond lengths are 2.85 Å. In the third Ce site, Ce is bonded in a 4-coordinate geometry to two equivalent Mg and two equivalent Rh atoms. Both Ce–Rh bond lengths are 3.53 Å. Rh is bonded in a 6-coordinate geometry to nine Ce atoms.
DOI: 10.17188/1651661
title: Materials Data on TiTeSe by Materials Project

description: TiTeSe crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one TiTeSe sheet oriented in the (0, 0, 1) direction. Ti4+ is bonded to three equivalent Te2- and three equivalent Se2- atoms to form edge-sharing TiTe3Se3 octahedra. All Ti–Te bond lengths are 2.80 Å. All Ti–Se bond lengths are 2.54 Å. Te2- is bonded in a 3-coordinate geometry to three equivalent Ti4+ atoms. Se2- is bonded in a 3-coordinate geometry to three equivalent Ti4+ atoms.