cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1310743
title: Materials Data on ThGa3 by Materials Project

description: ThGa3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Th is bonded to twelve equivalent Ga atoms to form a mixture of distorted face and corner-sharing ThGa12 cuboctahedra. There are six shorter (3.14 Å) and six longer (3.25 Å) Th–Ga bond lengths. Ga is bonded in a 10-coordinate geometry to four equivalent Th and six equivalent Ga atoms. There are two shorter (2.78 Å) and four longer (2.81 Å) Ga–Ga bond lengths.
DOI: 10.17188/1310744
title: Materials Data on Tm2MnOs by Materials Project

description: Tm2MnOs is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tm is bonded in a body-centered cubic geometry to four equivalent Mn and four equivalent Os atoms. All Tm–Mn bond lengths are 2.97 Å. All Tm–Os bond lengths are 2.97 Å. Mn is bonded in a distorted body-centered cubic geometry to eight equivalent Tm and six equivalent Os atoms. All Mn–Os bond lengths are 3.42 Å. Os is bonded in a body-centered cubic geometry to eight equivalent Tm and six equivalent Mn atoms.
DOI: 10.17188/1310746
title: Materials Data on Lu2AgRu by Materials Project

description: Lu2RuAg is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu is bonded in a body-centered cubic geometry to four equivalent Ru and four equivalent Ag atoms. All Lu–Ru bond lengths are 2.97 Å. All Lu–Ag bond lengths are 2.97 Å. Ru is bonded in a body-centered cubic geometry to eight equivalent Lu atoms. Ag is bonded in a body-centered cubic geometry to eight equivalent Lu atoms.
DOI: 10.17188/1310747
title: Materials Data on CaCeAg2 by Materials Project

description: CaCeAg2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a body-centered cubic geometry to eight equivalent Ag atoms. All Ca–Ag bond lengths are 3.24 Å. Ce is bonded in a body-centered cubic geometry to eight equivalent Ag atoms. All Ce–Ag bond lengths are 3.24 Å. Ag is bonded in a body-centered cubic geometry to four equivalent Ca and four equivalent Ce atoms.
DOI: 10.17188/1310748
title: Materials Data on LuZrCo2 by Materials Project

description: LuZrCo2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu is bonded in a body-centered cubic geometry to eight equivalent Co atoms. All Lu–Co bond lengths are 2.80 Å. Zr is bonded in a body-centered cubic geometry to eight equivalent Co atoms. All Zr–Co bond lengths are 2.80 Å. Co is bonded in a body-centered cubic geometry to four equivalent Lu and four equivalent Zr atoms.
DOI: 10.17188/1310749
title: Materials Data on MnV2Os by Materials Project

description: V2MnOs is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. V is bonded in a distorted body-centered cubic geometry to four equivalent Mn and four equivalent Os atoms. All V–Mn bond lengths are 2.56 Å. All V–Os bond lengths are 2.56 Å. Mn is bonded in a 8-coordinate geometry to eight equivalent V and six equivalent Os atoms. All Mn–Os bond lengths are 2.96 Å. Os is bonded in a distorted body-centered cubic geometry to eight equivalent V and six equivalent Mn atoms.
DOI: 10.17188/1310750
title: Materials Data on Lu2AlOs by Materials Project

description: Lu2OsAl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu is bonded in a body-centered cubic geometry to four equivalent Os and four equivalent Al atoms. All Lu–Os bond lengths are 2.97 Å. All Lu–Al bond lengths are 2.97 Å. Os is bonded in a body-centered cubic geometry to eight equivalent Lu atoms. Al is bonded in a body-centered cubic geometry to eight equivalent Lu atoms.
DOI: 10.17188/1310751
title: Materials Data on PmSi3 by Materials Project

description: PmSi3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Pm is bonded to twelve Si atoms to form a mixture of distorted face and corner-sharing PmSi12 cuboctahedra. There are a spread of Pm–Si bond distances ranging from 3.09–3.12 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to four equivalent Pm and six Si atoms. There are two shorter (2.52 Å) and four longer (2.73 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 10-coordinate geometry to four equivalent Pm and six Si atoms. There are one shorter (2.52 Å) and two longer (2.73 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 10-coordinate geometry to four equivalent Pm and six Si atoms.
DOI: 10.17188/1310752
title: Materials Data on VCo2Ge by Materials Project

description: Co2VGe is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. V is bonded in a distorted body-centered cubic geometry to eight equivalent Co and six equivalent Ge atoms. All V–Co bond lengths are 2.50 Å. All V–Ge bond lengths are 2.89 Å. Co is bonded in a body-centered cubic geometry to four equivalent V and four equivalent Ge atoms. All Co–Ge bond lengths are 2.50 Å. Ge is bonded in a distorted body-centered cubic geometry to six equivalent V and eight equivalent Co atoms.
DOI: 10.17188/1310753
title: Materials Data on TiH8(NF3)2 by Materials Project

description: (NH4)2TiF6 is hexagonal omega structure structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of four ammonium molecules and two TiF6 clusters. In each TiF6 cluster, Ti4+ is bonded in an octahedral geometry to six F1- atoms. All Ti–F bond lengths are 1.90 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom.
DOI: 10.17188/1310754
title: Materials Data on Pm2SnAu by Materials Project

description: Pm2AuSn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pm is bonded in a body-centered cubic geometry to four equivalent Au and four equivalent Sn atoms. All Pm–Au bond lengths are 3.28 Å. All Pm–Sn bond lengths are 3.28 Å. Au is bonded in a body-centered cubic geometry to eight equivalent Pm atoms. Sn is bonded in a body-centered cubic geometry to eight equivalent Pm atoms.
DOI: 10.17188/1310755
title: Materials Data on Pm2SiPd by Materials Project

description: Pm2PdSi is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pm is bonded in a body-centered cubic geometry to four equivalent Pd and four equivalent Si atoms. All Pm–Pd bond lengths are 3.14 Å. All Pm–Si bond lengths are 3.14 Å. Pd is bonded in a body-centered cubic geometry to eight equivalent Pm atoms. Si is bonded in a body-centered cubic geometry to eight equivalent Pm atoms.
DOI: 10.17188/1310756
title: Materials Data on Ti2MnRu by Materials Project

description: Ti2MnRu is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ti is bonded in a distorted body-centered cubic geometry to four equivalent Mn and four equivalent Ru atoms. All Ti–Mn bond lengths are 2.63 Å. All Ti–Ru bond lengths are 2.63 Å. Mn is bonded in a 8-coordinate geometry to eight equivalent Ti and six equivalent Ru atoms. All Mn–Ru bond lengths are 3.04 Å. Ru is bonded in a distorted body-centered cubic geometry to eight equivalent Ti and six equivalent Mn atoms.
DOI: 10.17188/1310757
title: Materials Data on Ac2CuSn by Materials Project

description: Ac2CuSn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ac is bonded in a body-centered cubic geometry to four equivalent Cu and four equivalent Sn atoms. All Ac–Cu bond lengths are 3.44 Å. All Ac–Sn bond lengths are 3.44 Å. Cu is bonded in a body-centered cubic geometry to eight equivalent Ac atoms. Sn is bonded in a body-centered cubic geometry to eight equivalent Ac atoms.
DOI: 10.17188/1310758
title: Materials Data on VGaTc2 by Materials Project

description: VTc2Ga is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. V3+ is bonded in a body-centered cubic geometry to eight equivalent Tc3- atoms. All V–Tc bond lengths are 2.64 Å. Tc3- is bonded in a body-centered cubic geometry to four equivalent V3+ and four equivalent Ga3+ atoms. All Tc–Ga bond lengths are 2.64 Å. Ga3+ is bonded in a body-centered cubic geometry to eight equivalent Tc3- atoms.
DOI: 10.17188/1310759
title: Materials Data on VSiTc2 by Materials Project

description: VTc2Si is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. V2+ is bonded in a body-centered cubic geometry to eight equivalent Tc3- atoms. All V–Tc bond lengths are 2.60 Å. Tc3- is bonded in a distorted body-centered cubic geometry to four equivalent V2+ and four equivalent Si4+ atoms. All Tc–Si bond lengths are 2.60 Å. Si4+ is bonded in a body-centered cubic geometry to eight equivalent Tc3- atoms.
DOI: 10.17188/1310760
title: Materials Data on VBr3 by Materials Project

description: VBr3 crystallizes in the hexagonal P6_3/mmc space group. The structure is one-dimensional and consists of two VBr3 ribbons oriented in the (0, 0, 1) direction. V3+ is bonded to six equivalent Br1- atoms to form distorted face-sharing VBr6 pentagonal pyramids. All V–Br bond lengths are 2.56 Å. Br1- is bonded in an L-shaped geometry to two equivalent V3+ atoms.
DOI: 10.17188/1310761
title: Materials Data on VTc2Ge by Materials Project

description: VTc2Ge is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. V2+ is bonded in a body-centered cubic geometry to eight equivalent Tc3- atoms. All V–Tc bond lengths are 2.63 Å. Tc3- is bonded in a body-centered cubic geometry to four equivalent V2+ and four equivalent Ge4+ atoms. All Tc–Ge bond lengths are 2.63 Å. Ge4+ is bonded in a body-centered cubic geometry to eight equivalent Tc3- atoms.
DOI: 10.17188/1310762
title: Materials Data on Li2GdIn by Materials Project

description: Li2GdIn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to four equivalent Gd and four equivalent In atoms. All Li–Gd bond lengths are 2.98 Å. All Li–In bond lengths are 2.98 Å. Gd is bonded in a distorted body-centered cubic geometry to eight equivalent Li and six equivalent In atoms. All Gd–In bond lengths are 3.44 Å. In is bonded in a body-centered cubic geometry to eight equivalent Li and six equivalent Gd atoms.
DOI: 10.17188/1310763
title: Materials Data on V2CrRe by Materials Project

description: V2CrRe is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. V is bonded in a distorted body-centered cubic geometry to four equivalent Cr and four equivalent Re atoms. All V–Cr bond lengths are 2.58 Å. All V–Re bond lengths are 2.58 Å. Cr is bonded in a distorted body-centered cubic geometry to eight equivalent V and six equivalent Re atoms. All Cr–Re bond lengths are 2.98 Å. Re is bonded in a distorted body-centered cubic geometry to eight equivalent V and six equivalent Cr atoms.
DOI: 10.17188/1310764
title: Materials Data on V2CrOs by Materials Project

description: V2CrOs is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. V is bonded in a distorted body-centered cubic geometry to four equivalent Cr and four equivalent Os atoms. All V–Cr bond lengths are 2.57 Å. All V–Os bond lengths are 2.57 Å. Cr is bonded in a 8-coordinate geometry to eight equivalent V and six equivalent Os atoms. All Cr–Os bond lengths are 2.97 Å. Os is bonded in a distorted body-centered cubic geometry to eight equivalent V and six equivalent Cr atoms.
DOI: 10.17188/1310765
title: Materials Data on VZnRu2 by Materials Project

description: VRu2Zn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. V is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All V–Ru bond lengths are 2.61 Å. Ru is bonded in a body-centered cubic geometry to four equivalent V and four equivalent Zn atoms. All Ru–Zn bond lengths are 2.61 Å. Zn is bonded in a body-centered cubic geometry to eight equivalent Ru atoms.
DOI: 10.17188/1310766
title: Materials Data on VZnRh2 by Materials Project

description: VRh2Zn is Heusler structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. V is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. There are six shorter (2.62 Å) and two longer (2.63 Å) V–Rh bond lengths. Rh is bonded in a body-centered cubic geometry to four equivalent V and four equivalent Zn atoms. There are three shorter (2.62 Å) and one longer (2.63 Å) Rh–Zn bond lengths. Zn is bonded in a body-centered cubic geometry to eight equivalent Rh atoms.
DOI: 10.17188/1310767
title: Materials Data on LuUTc2 by Materials Project

description: ULuTc2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. U3+ is bonded in a body-centered cubic geometry to eight equivalent Tc3- atoms. All U–Tc bond lengths are 2.91 Å. Lu3+ is bonded in a body-centered cubic geometry to eight equivalent Tc3- atoms. All Lu–Tc bond lengths are 2.91 Å. Tc3- is bonded in a body-centered cubic geometry to four equivalent U3+ and four equivalent Lu3+ atoms.
DOI: 10.17188/1310769
title: Materials Data on V2CrFe by Materials Project

description: V2CrFe is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. V is bonded in a body-centered cubic geometry to four equivalent Cr and four equivalent Fe atoms. All V–Cr bond lengths are 2.49 Å. All V–Fe bond lengths are 2.49 Å. Cr is bonded in a distorted body-centered cubic geometry to eight equivalent V and six equivalent Fe atoms. All Cr–Fe bond lengths are 2.87 Å. Fe is bonded in a distorted body-centered cubic geometry to eight equivalent V and six equivalent Cr atoms.
DOI: 10.17188/1310770
title: Materials Data on LuNiB4 by Materials Project

description: LuNiB4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Lu3+ is bonded in a 2-coordinate geometry to fourteen B+1.50- atoms. There are a spread of Lu–B bond distances ranging from 2.54–2.69 Å. Ni3+ is bonded in a 10-coordinate geometry to ten B+1.50- atoms. There are a spread of Ni–B bond distances ranging from 2.19–2.29 Å. There are four inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Lu3+, two equivalent Ni3+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.72–1.79 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Lu3+, two equivalent Ni3+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.72–1.80 Å. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Lu3+, two equivalent Ni3+, and three B+1.50- atoms. In the fourth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Lu3+, four equivalent Ni3+, and three B+1.50- atoms. The B–B bond length is 1.71 Å.
DOI: 10.17188/1310771
title: Materials Data on LuCuPbSe3 by Materials Project

description: LuCuPbSe3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six Se2- atoms to form LuSe6 octahedra that share corners with two equivalent LuSe6 octahedra, edges with two equivalent LuSe6 octahedra, and edges with four CuSe4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Lu–Se bond distances ranging from 2.82–2.85 Å. In the second Lu3+ site, Lu3+ is bonded to six Se2- atoms to form LuSe6 octahedra that share corners with two equivalent LuSe6 octahedra, edges with two equivalent LuSe6 octahedra, and edges with four CuSe4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Lu–Se bond distances ranging from 2.81–2.84 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two equivalent CuSe4 tetrahedra and edges with four LuSe6 octahedra. There are a spread of Cu–Se bond distances ranging from 2.45–2.52 Å. In the second Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two equivalent CuSe4 tetrahedra and edges with four LuSe6 octahedra. There are two shorter (2.46 Å) and two longer (2.51 Å) Cu–Se bond lengths. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pb–Se bond distances ranging from 3.12–3.67 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pb–Se bond distances ranging from 3.13–3.70 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Lu3+, one Cu1+, and three Pb2+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Lu3+, one Cu1+, and three Pb2+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to two Lu3+, two equivalent Cu1+, and two equivalent Pb2+ atoms. In the fourth Se2- site, Se2- is bonded in a 6-coordinate geometry to two Lu3+, two equivalent Cu1+, and two equivalent Pb2+ atoms. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Lu3+, one Cu1+, and three Pb2+ atoms. In the sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Lu3+, one Cu1+, and three Pb2+ atoms.
DOI: 10.17188/1310772
title: Materials Data on VI3 by Materials Project

description: VI3 crystallizes in the hexagonal P6_3/mmc space group. The structure is one-dimensional and consists of two VI3 ribbons oriented in the (0, 0, 1) direction. V3+ is bonded to six equivalent I1- atoms to form distorted face-sharing VI6 pentagonal pyramids. All V–I bond lengths are 2.79 Å. I1- is bonded in an L-shaped geometry to two equivalent V3+ atoms.
DOI: 10.17188/1310773
title: Materials Data on V2CrRu by Materials Project

description: V2CrRu is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. V is bonded in a distorted body-centered cubic geometry to four equivalent Cr and four equivalent Ru atoms. All V–Cr bond lengths are 2.57 Å. All V–Ru bond lengths are 2.57 Å. Cr is bonded in a 8-coordinate geometry to eight equivalent V and six equivalent Ru atoms. All Cr–Ru bond lengths are 2.96 Å. Ru is bonded in a distorted body-centered cubic geometry to eight equivalent V and six equivalent Cr atoms.
DOI: 10.17188/1310774
title: Materials Data on V2CrTc by Materials Project

description: V2CrTc is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. V is bonded in a distorted body-centered cubic geometry to four equivalent Cr and four equivalent Tc atoms. All V–Cr bond lengths are 2.58 Å. All V–Tc bond lengths are 2.58 Å. Cr is bonded in a distorted body-centered cubic geometry to eight equivalent V and six equivalent Tc atoms. All Cr–Tc bond lengths are 2.97 Å. Tc is bonded in a distorted body-centered cubic geometry to eight equivalent V and six equivalent Cr atoms.
DOI: 10.17188/1310775
title: Materials Data on VIr3 by Materials Project

description: Ir3V is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. V is bonded to twelve equivalent Ir atoms to form VIr12 cuboctahedra that share corners with six equivalent VIr12 cuboctahedra, corners with twelve equivalent IrV4Ir8 cuboctahedra, edges with eighteen equivalent IrV4Ir8 cuboctahedra, faces with eight equivalent VIr12 cuboctahedra, and faces with twelve equivalent IrV4Ir8 cuboctahedra. There are six shorter (2.69 Å) and six longer (2.73 Å) V–Ir bond lengths. Ir is bonded to four equivalent V and eight equivalent Ir atoms to form distorted IrV4Ir8 cuboctahedra that share corners with four equivalent VIr12 cuboctahedra, corners with fourteen equivalent IrV4Ir8 cuboctahedra, edges with six equivalent VIr12 cuboctahedra, edges with twelve equivalent IrV4Ir8 cuboctahedra, faces with four equivalent VIr12 cuboctahedra, and faces with sixteen equivalent IrV4Ir8 cuboctahedra. There are a spread of Ir–Ir bond distances ranging from 2.69–2.75 Å.
DOI: 10.17188/1310776
title: Materials Data on V2ReOs by Materials Project

description: V2ReOs is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. V is bonded in a body-centered cubic geometry to four equivalent Re and four equivalent Os atoms. All V–Re bond lengths are 2.62 Å. All V–Os bond lengths are 2.62 Å. Re is bonded in a distorted body-centered cubic geometry to eight equivalent V atoms. Os is bonded in a body-centered cubic geometry to eight equivalent V atoms.
DOI: 10.17188/1310777
title: Materials Data on V2TcOs by Materials Project

description: V2TcOs is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. V+2.50+ is bonded in a body-centered cubic geometry to four equivalent Tc3- and four equivalent Os2- atoms. All V–Tc bond lengths are 2.62 Å. All V–Os bond lengths are 2.62 Å. Tc3- is bonded in a distorted body-centered cubic geometry to eight equivalent V+2.50+ atoms. Os2- is bonded in a body-centered cubic geometry to eight equivalent V+2.50+ atoms.
DOI: 10.17188/1310778
title: Materials Data on SmSiRu by Materials Project

description: SmRuSi is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Sm2+ is bonded in a 5-coordinate geometry to five equivalent Si4- atoms. There are four shorter (3.14 Å) and one longer (3.39 Å) Sm–Si bond lengths. Ru2+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing RuSi4 tetrahedra. All Ru–Si bond lengths are 2.44 Å. Si4- is bonded in a 9-coordinate geometry to five equivalent Sm2+ and four equivalent Ru2+ atoms.
DOI: 10.17188/1310779
title: Materials Data on Na2Hf2O5 by Materials Project

description: Na2Hf2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Na–O bond lengths are 2.57 Å. In the second Na1+ site, Na1+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Na–O bond lengths are 2.82 Å. Hf4+ is bonded to five O2- atoms to form distorted corner-sharing HfO5 square pyramids. There are one shorter (1.99 Å) and four longer (2.04 Å) Hf–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent Hf4+ atoms. In the second O2- site, O2- is bonded to four equivalent Na1+ and two equivalent Hf4+ atoms to form a mixture of distorted edge and corner-sharing ONa4Hf2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1310780
title: Materials Data on V2TcRu by Materials Project

description: V2TcRu is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. V is bonded in a body-centered cubic geometry to four equivalent Tc and four equivalent Ru atoms. All V–Tc bond lengths are 2.61 Å. All V–Ru bond lengths are 2.61 Å. Tc is bonded in a distorted body-centered cubic geometry to eight equivalent V atoms. Ru is bonded in a body-centered cubic geometry to eight equivalent V atoms.