cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1194962
title: Materials Data on Li(TiS2)3 by Materials Project

description: LiTi2S4TiS2 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one LiTi2S4 sheet oriented in the (0, 0, 1) direction and one TiS2 sheet oriented in the (0, 0, 1) direction. In the LiTi2S4 sheet, Li1+ is bonded to six equivalent S2- atoms to form LiS6 octahedra that share corners with twelve equivalent TiS6 octahedra, edges with six equivalent LiS6 octahedra, and faces with two equivalent TiS6 octahedra. The corner-sharing octahedral tilt angles are 46°. All Li–S bond lengths are 2.56 Å. Ti+3.67+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with six equivalent LiS6 octahedra, edges with six equivalent TiS6 octahedra, and a faceface with one LiS6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are three shorter (2.41 Å) and three longer (2.49 Å) Ti–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Ti+3.67+ atoms. In the second S2- site, S2- is bonded to three equivalent Li1+ and three equivalent Ti+3.67+ atoms to form a mixture of distorted edge and corner-sharing SLi3Ti3 pentagonal pyramids. In the TiS2 sheet, Ti+3.67+ is bonded to six equivalent S2- atoms to form edge-sharing TiS6 octahedra. All Ti–S bond lengths are 2.43 Å. S2- is bonded in a distorted T-shaped geometry to three equivalent Ti+3.67+ atoms.
DOI: 10.17188/1194963
title: Materials Data on GdB2Rh2C by Materials Project

description: GdRh2B2C crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Gd3+ is bonded in a square co-planar geometry to four equivalent C4- atoms. All Gd–C bond lengths are 2.70 Å. Rh+3.50+ is bonded to four equivalent B3- atoms to form a mixture of edge and corner-sharing RhB4 tetrahedra. All Rh–B bond lengths are 2.20 Å. B3- is bonded in a distorted single-bond geometry to four equivalent Rh+3.50+ and one C4- atom. The B–C bond length is 1.50 Å. C4- is bonded in a distorted linear geometry to four equivalent Gd3+ and two equivalent B3- atoms.
DOI: 10.17188/1194964
title: Materials Data on Sm3PbC by Materials Project

description: Sm3PbC is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one methane molecule and one Sm3Pb framework. In the Sm3Pb framework, Sm is bonded in a linear geometry to two equivalent Pb atoms. Both Sm–Pb bond lengths are 2.90 Å. Pb is bonded to six equivalent Sm atoms to form corner-sharing PbSm6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1194965
title: Materials Data on CaGa4 by Materials Project

description: CaGa4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to sixteen Ga atoms. There are eight shorter (3.34 Å) and eight longer (3.48 Å) Ca–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to four equivalent Ca and four equivalent Ga atoms. All Ga–Ga bond lengths are 2.63 Å. In the second Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Ca and five Ga atoms. The Ga–Ga bond length is 2.48 Å.
DOI: 10.17188/1194966
title: Materials Data on LaGe2 by Materials Project

description: LaGe2 is hexagonal omega structure-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. La is bonded to twelve Ge atoms to form a mixture of edge and face-sharing LaGe12 cuboctahedra. There are a spread of La–Ge bond distances ranging from 3.31–3.42 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent La and three Ge atoms. There are two shorter (2.55 Å) and one longer (2.56 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent La and three Ge atoms. Both Ge–Ge bond lengths are 2.55 Å.
DOI: 10.17188/1194967
title: Materials Data on UPb3 by Materials Project

description: UPb3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. U is bonded to twelve equivalent Pb atoms to form a mixture of corner and face-sharing UPb12 cuboctahedra. All U–Pb bond lengths are 3.42 Å. Pb is bonded in a distorted square co-planar geometry to four equivalent U atoms.
DOI: 10.17188/1194968
title: Materials Data on EuGe3Pt by Materials Project

description: EuPtGe3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Eu is bonded in a 12-coordinate geometry to five equivalent Pt and twelve Ge atoms. There are four shorter (3.52 Å) and one longer (3.57 Å) Eu–Pt bond lengths. There are a spread of Eu–Ge bond distances ranging from 3.32–3.46 Å. Pt is bonded in a 5-coordinate geometry to five equivalent Eu and five Ge atoms. There are one shorter (2.46 Å) and four longer (2.51 Å) Pt–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Eu, two equivalent Pt, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.71 Å. In the second Ge site, Ge is bonded in a distorted single-bond geometry to four equivalent Eu, one Pt, and four equivalent Ge atoms.
DOI: 10.17188/1194969
title: Materials Data on Pr3In by Materials Project

description: Pr3In is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pr is bonded to eight equivalent Pr and four equivalent In atoms to form distorted PrPr8In4 cuboctahedra that share corners with twelve equivalent PrPr8In4 cuboctahedra, edges with eight equivalent InPr12 cuboctahedra, edges with sixteen equivalent PrPr8In4 cuboctahedra, faces with four equivalent InPr12 cuboctahedra, and faces with fourteen equivalent PrPr8In4 cuboctahedra. All Pr–Pr bond lengths are 3.56 Å. All Pr–In bond lengths are 3.56 Å. In is bonded to twelve equivalent Pr atoms to form InPr12 cuboctahedra that share corners with twelve equivalent InPr12 cuboctahedra, edges with twenty-four equivalent PrPr8In4 cuboctahedra, faces with six equivalent InPr12 cuboctahedra, and faces with twelve equivalent PrPr8In4 cuboctahedra.
DOI: 10.17188/1194970
title: Materials Data on In2HgTe4 by Materials Project

description: HgIn2Te4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Hg2+ is bonded to four equivalent Te2- atoms to form HgTe4 tetrahedra that share corners with eight InTe4 tetrahedra. All Hg–Te bond lengths are 2.89 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four equivalent Te2- atoms to form InTe4 tetrahedra that share corners with four equivalent HgTe4 tetrahedra and corners with four equivalent InTe4 tetrahedra. All In–Te bond lengths are 2.86 Å. In the second In3+ site, In3+ is bonded to four equivalent Te2- atoms to form InTe4 tetrahedra that share corners with four equivalent HgTe4 tetrahedra and corners with four equivalent InTe4 tetrahedra. All In–Te bond lengths are 2.85 Å. Te2- is bonded in a distorted trigonal non-coplanar geometry to one Hg2+ and two In3+ atoms.
DOI: 10.17188/1194971
title: Materials Data on CeSnPd by Materials Project

description: CePdSn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ce is bonded in a 11-coordinate geometry to five Pd and six equivalent Sn atoms. There are four shorter (3.11 Å) and one longer (3.15 Å) Ce–Pd bond lengths. There are two shorter (3.30 Å) and four longer (3.45 Å) Ce–Sn bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Ce and three equivalent Sn atoms. All Pd–Sn bond lengths are 2.90 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to three equivalent Ce and six equivalent Sn atoms. All Pd–Sn bond lengths are 2.84 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Ce and four Pd atoms.
DOI: 10.17188/1194972
title: Materials Data on DyCoSi by Materials Project

description: DyCoSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Dy3+ is bonded in a 6-coordinate geometry to six equivalent Si4- atoms. There are a spread of Dy–Si bond distances ranging from 2.93–3.13 Å. Co1+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing CoSi4 tetrahedra. There are a spread of Co–Si bond distances ranging from 2.36–2.52 Å. Si4- is bonded in a 10-coordinate geometry to six equivalent Dy3+ and four equivalent Co1+ atoms.
DOI: 10.17188/1194973
title: Materials Data on NiAsRh by Materials Project

description: RhNiAs is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Rh is bonded in a 1-coordinate geometry to four equivalent Ni and five equivalent As atoms. All Rh–Ni bond lengths are 2.88 Å. There are one shorter (2.40 Å) and four longer (2.65 Å) Rh–As bond lengths. Ni is bonded to four equivalent Rh, four equivalent Ni, and four equivalent As atoms to form a mixture of distorted corner and face-sharing NiNi4As4Rh4 cuboctahedra. All Ni–Ni bond lengths are 2.56 Å. All Ni–As bond lengths are 2.39 Å. As is bonded in a 9-coordinate geometry to five equivalent Rh and four equivalent Ni atoms.
DOI: 10.17188/1194974
title: Materials Data on Tb3InN by Materials Project

description: Tb3InN is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Tb is bonded in a linear geometry to four equivalent In and two equivalent N atoms. All Tb–In bond lengths are 3.43 Å. Both Tb–N bond lengths are 2.42 Å. In is bonded to twelve equivalent Tb atoms to form InTb12 cuboctahedra that share corners with twelve equivalent InTb12 cuboctahedra, faces with six equivalent InTb12 cuboctahedra, and faces with eight equivalent NTb6 octahedra. N is bonded to six equivalent Tb atoms to form NTb6 octahedra that share corners with six equivalent NTb6 octahedra and faces with eight equivalent InTb12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1194975
title: Materials Data on NdSn3 by Materials Project

description: NdSn3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Nd is bonded to twelve equivalent Sn atoms to form a mixture of corner and face-sharing NdSn12 cuboctahedra. All Nd–Sn bond lengths are 3.38 Å. Sn is bonded in a distorted square co-planar geometry to four equivalent Nd atoms.
DOI: 10.17188/1194976
title: Materials Data on Dy(CoGe)2 by Materials Project

description: DyCo2Ge2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Dy is bonded in a 8-coordinate geometry to eight equivalent Co and eight equivalent Ge atoms. All Dy–Co bond lengths are 3.22 Å. All Dy–Ge bond lengths are 3.09 Å. Co is bonded to four equivalent Dy and four equivalent Ge atoms to form a mixture of distorted edge, face, and corner-sharing CoDy4Ge4 tetrahedra. All Co–Ge bond lengths are 2.34 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Dy, four equivalent Co, and one Ge atom. The Ge–Ge bond length is 2.59 Å.
DOI: 10.17188/1194977
title: Materials Data on GdGa2 by Materials Project

description: GdGa2 is hexagonal omega structure structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Gd is bonded to twelve equivalent Ga atoms to form a mixture of edge and face-sharing GdGa12 cuboctahedra. All Gd–Ga bond lengths are 3.22 Å. Ga is bonded in a 9-coordinate geometry to six equivalent Gd and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.45 Å.
DOI: 10.5066/f7vt1rdh
title: Near-field remotely sensed streamflow, channel bathymetry, and floodplain topography measurements in the Arkansas River at Parkdale, CO collected March 2018

description: A USGS Unoccupied Aircraft Systems (UAS) Aquatic Airshow field testing and demonstration event occurred March 20-21, 2018, on the Arkansas River at Parkdale, CO, USA. At the airshow, a group of USGS scientists and technicians gathered to test non-contact sensors for measuring stream discharge using UAS and a sensor mounted on a tag line. Scientists at the event performed a series of tests to measure river discharge with experimental non-contact techniques. USGS scientists and field personnel traditionally conduct a discharge measurement either by wading or working from a boat. Due to the potential danger and high risk to personnel safety, hydrologic measurement work is limited during very high flow events, ice break-up, or large floods, when large debris in the current presents hazards. Additionally, conducting measurements in remote areas is limited by the difficulty of transporting the necessary equipment. The prototype discharge measurements were made possible using several cutting-edge prototype UAS and a sensor mounted on a tag line. A radar for measuring surface flow velocity was integrated on a commercially-available quadcopter UAS. In addition, a light-weight, self-contained ground-penetrating radar (GPR) system was attached to a temporary tag line. The experimental remotely sensed data and related supporting in situ field observations are included in this data release. Data are organized by type into several child items.
DOI: 10.17632/8h454kdd5n.2
title: PyR@TE 3

description: We present a new version of PyR@TE, a Python tool for the computation of renormalization group equations for general, non-supersymmetric gauge theories. Its new core relies on a recent paper by Poole & Thomsen (2019) to compute the β-functions. In this framework, gauge kinetic mixing is naturally implemented, and the Weyl consistency relations between gauge, quartic and Yukawa couplings are automatically satisfied. One of the main new features is the possibility for the user to compute the gauge coupling β-functions up to the three-loop order. Large parts of the PyR@TE code have been rewritten and improved, including the group theory module PyLie. As a result, the overall performance in terms of computation speed was drastically improved and the model file is more flexible and user-friendly.
DOI: 10.17188/1194978
title: Materials Data on Eu(CdSb)2 by Materials Project

description: EuCd2Sb2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Eu2+ is bonded to six equivalent Sb3- atoms to form EuSb6 octahedra that share corners with twelve equivalent CdSb4 tetrahedra, edges with six equivalent EuSb6 octahedra, and edges with six equivalent CdSb4 tetrahedra. All Eu–Sb bond lengths are 3.33 Å. Cd2+ is bonded to four equivalent Sb3- atoms to form CdSb4 tetrahedra that share corners with six equivalent EuSb6 octahedra, corners with six equivalent CdSb4 tetrahedra, edges with three equivalent EuSb6 octahedra, and edges with three equivalent CdSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–56°. There are three shorter (2.91 Å) and one longer (3.00 Å) Cd–Sb bond lengths. Sb3- is bonded to three equivalent Eu2+ and four equivalent Cd2+ atoms to form a mixture of distorted edge and corner-sharing SbEu3Cd4 pentagonal bipyramids.
DOI: 10.17188/1194979
title: Materials Data on Yb3InC by Materials Project

description: Yb3InC is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Yb is bonded in a linear geometry to four equivalent In and two equivalent C atoms. All Yb–In bond lengths are 3.58 Å. Both Yb–C bond lengths are 2.53 Å. In is bonded to twelve equivalent Yb atoms to form InYb12 cuboctahedra that share corners with twelve equivalent InYb12 cuboctahedra, faces with six equivalent InYb12 cuboctahedra, and faces with eight equivalent CYb6 octahedra. C is bonded to six equivalent Yb atoms to form CYb6 octahedra that share corners with six equivalent CYb6 octahedra and faces with eight equivalent InYb12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1194980
title: Materials Data on Nd3PbN by Materials Project

description: (Nd3Pb)2N2 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one ammonia molecule and one Nd3Pb framework. In the Nd3Pb framework, Nd is bonded in a linear geometry to two equivalent Pb atoms. Both Nd–Pb bond lengths are 2.95 Å. Pb is bonded to six equivalent Nd atoms to form corner-sharing PbNd6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1194981
title: Materials Data on TbInCu by Materials Project

description: TbCuIn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Tb is bonded in a 11-coordinate geometry to five Cu and six equivalent In atoms. There are four shorter (3.01 Å) and one longer (3.06 Å) Tb–Cu bond lengths. There are two shorter (3.20 Å) and four longer (3.34 Å) Tb–In bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 9-coordinate geometry to six equivalent Tb and three equivalent In atoms. All Cu–In bond lengths are 2.83 Å. In the second Cu site, Cu is bonded in a 9-coordinate geometry to three equivalent Tb and six equivalent In atoms. All Cu–In bond lengths are 2.74 Å. In is bonded in a 10-coordinate geometry to six equivalent Tb and four Cu atoms.
DOI: 10.17188/1194982
title: Materials Data on GdAg2 by Materials Project

description: GdAg2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Gd is bonded in a distorted q6 geometry to ten equivalent Ag atoms. There are two shorter (3.08 Å) and eight longer (3.11 Å) Gd–Ag bond lengths. Ag is bonded in a 10-coordinate geometry to five equivalent Gd atoms.
DOI: 10.17188/1194983
title: Materials Data on In2Si2O7 by Materials Project

description: In2Si2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. In3+ is bonded to eight O2- atoms to form distorted InO8 hexagonal bipyramids that share edges with six equivalent InO8 hexagonal bipyramids and edges with six equivalent SiO6 octahedra. There are two shorter (2.07 Å) and six longer (2.40 Å) In–O bond lengths. Si4+ is bonded to six equivalent O2- atoms to form SiO6 octahedra that share corners with six equivalent SiO6 octahedra and edges with six equivalent InO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 44°. All Si–O bond lengths are 1.82 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent In3+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded to four equivalent In3+ atoms to form corner-sharing OIn4 tetrahedra.
DOI: 10.17188/1194984
title: Materials Data on UCoAs2 by Materials Project

description: UCoAs2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. U4+ is bonded in a 8-coordinate geometry to eight As3- atoms. There are four shorter (2.94 Å) and four longer (3.01 Å) U–As bond lengths. Co2+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing CoAs4 tetrahedra. All Co–As bond lengths are 2.43 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to four equivalent U4+ and four equivalent Co2+ atoms. In the second As3- site, As3- is bonded in a 8-coordinate geometry to four equivalent U4+ and four equivalent As3- atoms. All As–As bond lengths are 2.82 Å.
DOI: 10.17188/1194985
title: Materials Data on Sr(GeRu)2 by Materials Project

description: Sr(RuGe)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr is bonded in a 8-coordinate geometry to eight equivalent Ru and eight equivalent Ge atoms. All Sr–Ru bond lengths are 3.39 Å. All Sr–Ge bond lengths are 3.40 Å. Ru is bonded in a 4-coordinate geometry to four equivalent Sr and four equivalent Ge atoms. All Ru–Ge bond lengths are 2.45 Å. Ge is bonded in a 4-coordinate geometry to four equivalent Sr and four equivalent Ru atoms.
DOI: 10.17188/1194986
title: Materials Data on Tb2Ge2Ru by Materials Project

description: Tb2RuGe2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 6-coordinate geometry to two equivalent Ru and six Ge atoms. Both Tb–Ru bond lengths are 3.28 Å. There are a spread of Tb–Ge bond distances ranging from 2.93–3.25 Å. In the second Tb site, Tb is bonded in a 2-coordinate geometry to four equivalent Ru and seven Ge atoms. There are a spread of Tb–Ru bond distances ranging from 3.10–3.18 Å. There are a spread of Tb–Ge bond distances ranging from 2.95–3.48 Å. Ru is bonded in a 10-coordinate geometry to six Tb and four Ge atoms. There are a spread of Ru–Ge bond distances ranging from 2.46–2.62 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to six Tb, three equivalent Ru, and one Ge atom. The Ge–Ge bond length is 2.79 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to seven Tb, one Ru, and one Ge atom. The Ge–Ge bond length is 2.68 Å.
DOI: 10.17188/1194987
title: Materials Data on Mn(BW)2 by Materials Project

description: Mn(WB)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. W2+ is bonded in a distorted hexagonal planar geometry to six equivalent B3- atoms. There are two shorter (2.34 Å) and four longer (2.35 Å) W–B bond lengths. Mn2+ is bonded in a square co-planar geometry to four equivalent B3- atoms. All Mn–B bond lengths are 2.34 Å. B3- is bonded in a 9-coordinate geometry to six equivalent W2+, two equivalent Mn2+, and one B3- atom. The B–B bond length is 1.87 Å.
DOI: 10.17188/1194988
title: Materials Data on HoPd3 by Materials Project

description: HoPd3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ho is bonded to twelve equivalent Pd atoms to form a mixture of face and corner-sharing HoPd12 cuboctahedra. All Ho–Pd bond lengths are 2.91 Å. Pd is bonded in a distorted square co-planar geometry to four equivalent Ho atoms.
DOI: 10.17188/1194989
title: Materials Data on Rh(OF3)2 by Materials Project

description: RhF6O2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one 13693-07-7 molecule and one oxygen molecule.
DOI: 10.17188/1194990
title: Materials Data on Ca(GeRu)2 by Materials Project

description: Ca(RuGe)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eight equivalent Ru and eight equivalent Ge atoms. All Ca–Ru bond lengths are 3.30 Å. All Ca–Ge bond lengths are 3.31 Å. Ru is bonded in a 4-coordinate geometry to four equivalent Ca and four equivalent Ge atoms. All Ru–Ge bond lengths are 2.45 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Ca, four equivalent Ru, and one Ge atom. The Ge–Ge bond length is 2.67 Å.
DOI: 10.17188/1194991
title: Materials Data on Zr(Fe2Si)2 by Materials Project

description: ZrFe4Si2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Zr is bonded in a 6-coordinate geometry to twelve equivalent Fe and six equivalent Si atoms. There are four shorter (3.03 Å) and eight longer (3.13 Å) Zr–Fe bond lengths. There are two shorter (2.77 Å) and four longer (2.83 Å) Zr–Si bond lengths. Fe is bonded in a 12-coordinate geometry to three equivalent Zr, six equivalent Fe, and three equivalent Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.38–2.58 Å. There are one shorter (2.31 Å) and two longer (2.35 Å) Fe–Si bond lengths. Si is bonded in a 9-coordinate geometry to three equivalent Zr and six equivalent Fe atoms.