cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1687072
title: Materials Data on Tm10Mn13C18 by Materials Project

description: (Tm5(Mn2C3)3)2Mn crystallizes in the cubic I-43m space group. The structure is three-dimensional and consists of two manganese molecules and one Tm5(Mn2C3)3 framework. In the Tm5(Mn2C3)3 framework, there are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to eight C+3.11- atoms to form distorted TmC8 hexagonal bipyramids that share edges with two equivalent TmC8 hexagonal bipyramids, edges with four equivalent TmC6 pentagonal pyramids, and faces with four equivalent TmC8 hexagonal bipyramids. There are four shorter (2.43 Å) and four longer (2.59 Å) Tm–C bond lengths. In the second Tm3+ site, Tm3+ is bonded to six equivalent C+3.11- atoms to form distorted TmC6 pentagonal pyramids that share corners with six equivalent TmC6 pentagonal pyramids and edges with six equivalent TmC8 hexagonal bipyramids. There are three shorter (2.55 Å) and three longer (2.61 Å) Tm–C bond lengths. Mn2+ is bonded in a distorted trigonal non-coplanar geometry to three C+3.11- atoms. There is two shorter (1.86 Å) and one longer (2.05 Å) Mn–C bond length. There are two inequivalent C+3.11- sites. In the first C+3.11- site, C+3.11- is bonded to four Tm3+ and two equivalent Mn2+ atoms to form a mixture of distorted edge and corner-sharing CTm4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 5–68°. In the second C+3.11- site, C+3.11- is bonded in a 7-coordinate geometry to four equivalent Tm3+, two equivalent Mn2+, and one C+3.11- atom. The C–C bond length is 1.38 Å.
DOI: 10.17188/1687074
title: Materials Data on CeGe3Pt5 by Materials Project

description: CePt5Ge3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ce3+ is bonded in a 11-coordinate geometry to eleven Pt2- atoms. There are a spread of Ce–Pt bond distances ranging from 3.22–3.72 Å. There are five inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a 3-coordinate geometry to one Ce3+, three Pt2-, and five Ge+2.33+ atoms. All Pt–Pt bond lengths are 2.94 Å. There are a spread of Pt–Ge bond distances ranging from 2.50–2.94 Å. In the second Pt2- site, Pt2- is bonded in a 12-coordinate geometry to three equivalent Ce3+, five Pt2-, and four Ge+2.33+ atoms. There are two shorter (2.96 Å) and one longer (2.98 Å) Pt–Pt bond lengths. There are a spread of Pt–Ge bond distances ranging from 2.52–2.70 Å. In the third Pt2- site, Pt2- is bonded in a 4-coordinate geometry to three equivalent Ce3+, two equivalent Pt2-, and four Ge+2.33+ atoms. Both Pt–Pt bond lengths are 2.83 Å. There are a spread of Pt–Ge bond distances ranging from 2.45–2.79 Å. In the fourth Pt2- site, Pt2- is bonded in a 10-coordinate geometry to one Ce3+, five Pt2-, and four Ge+2.33+ atoms. Both Pt–Pt bond lengths are 2.86 Å. There are a spread of Pt–Ge bond distances ranging from 2.53–2.64 Å. In the fifth Pt2- site, Pt2- is bonded in a 4-coordinate geometry to three equivalent Ce3+, three equivalent Pt2-, and four Ge+2.33+ atoms. There are a spread of Pt–Ge bond distances ranging from 2.44–2.66 Å. There are three inequivalent Ge+2.33+ sites. In the first Ge+2.33+ site, Ge+2.33+ is bonded in a 7-coordinate geometry to seven Pt2- atoms. In the second Ge+2.33+ site, Ge+2.33+ is bonded in a 7-coordinate geometry to seven Pt2- atoms. In the third Ge+2.33+ site, Ge+2.33+ is bonded in a 7-coordinate geometry to seven Pt2- atoms.
DOI: 10.17188/1687075
title: Materials Data on B2F3 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: 10.17188/1687076
title: Materials Data on LiNi(PO3)4 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: 10.17188/1687077
title: Materials Data on Tm2CuO4 by Materials Project

description: Tm2CuO4 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. Tm3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging from 2.22–2.74 Å. Cu2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. There is two shorter (1.91 Å) and two longer (1.93 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Tm3+ atoms to form a mixture of corner and edge-sharing OTm4 tetrahedra. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Tm3+ and two equivalent Cu2+ atoms.
DOI: 10.17188/1687078
title: Materials Data on BaLiO3 by Materials Project

description: LiBaO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Li is bonded to six equivalent O atoms to form LiO6 octahedra that share corners with six equivalent LiO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–O bond lengths are 2.04 Å. Ba is bonded to twelve equivalent O atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight equivalent LiO6 octahedra. All Ba–O bond lengths are 2.89 Å. O is bonded in a distorted linear geometry to two equivalent Li and four equivalent Ba atoms.
DOI: 10.17188/1687079
title: Materials Data on HfNF4 by Materials Project

description: (HfF4)2N2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of four ammonia molecules and one HfF4 sheet oriented in the (0, 0, 1) direction. In the HfF4 sheet, there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 7-coordinate geometry to seven F atoms. There are a spread of Hf–F bond distances ranging from 1.89–2.22 Å. In the second Hf site, Hf is bonded to seven F atoms to form distorted edge-sharing HfF7 pentagonal bipyramids. There are a spread of Hf–F bond distances ranging from 1.89–2.15 Å. There are eight inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to two Hf atoms. In the second F site, F is bonded in a linear geometry to two Hf atoms. In the third F site, F is bonded in a bent 150 degrees geometry to two Hf atoms. In the fourth F site, F is bonded in a bent 120 degrees geometry to two Hf atoms. In the fifth F site, F is bonded in a water-like geometry to two equivalent Hf atoms. In the sixth F site, F is bonded in a water-like geometry to two equivalent Hf atoms. In the seventh F site, F is bonded in a single-bond geometry to one Hf atom. In the eighth F site, F is bonded in a single-bond geometry to one Hf atom.
DOI: 10.17188/1687081
title: Materials Data on LiVGaO4 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: 10.17188/1687082
title: Materials Data on Lu6Pb5 by Materials Project

description: Lu6Pb5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. there are three inequivalent Lu sites. In the first Lu site, Lu is bonded in a 6-coordinate geometry to six Pb atoms. There are a spread of Lu–Pb bond distances ranging from 3.07–3.28 Å. In the second Lu site, Lu is bonded in a 7-coordinate geometry to seven Pb atoms. There are a spread of Lu–Pb bond distances ranging from 3.00–3.53 Å. In the third Lu site, Lu is bonded in a 7-coordinate geometry to seven Pb atoms. There are a spread of Lu–Pb bond distances ranging from 3.03–3.63 Å. There are three inequivalent Pb sites. In the first Pb site, Pb is bonded in a 9-coordinate geometry to nine Lu atoms. In the second Pb site, Pb is bonded in a 10-coordinate geometry to eight Lu atoms. In the third Pb site, Pb is bonded in a 7-coordinate geometry to seven Lu atoms.
DOI: 10.17188/1687083
title: Materials Data on Li7V3P8O29 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: 10.17188/1687084
title: Materials Data on B6H6NO6 by Materials Project

description: (HBO1)3B3NH3O3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twelve borinic acid molecules and two B3NH3O3 clusters. In each B3NH3O3 cluster, there are three inequivalent B2+ sites. In the first B2+ site, B2+ is bonded in a single-bond geometry to one O2- atom. The B–O bond length is 1.41 Å. In the second B2+ site, B2+ is bonded in a single-bond geometry to one O2- atom. The B–O bond length is 1.38 Å. In the third B2+ site, B2+ is bonded in a single-bond geometry to one O2- atom. The B–O bond length is 1.38 Å. N2- is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of N–O bond distances ranging from 2.68–3.07 Å. There are three inequivalent H+0.33+ sites. In the first H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one B2+, one N2-, and one H+0.33+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B2+, one N2-, and one H+0.33+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one B2+, two equivalent N2-, and one H+0.33+ atom.
DOI: 10.17188/1687085
title: Materials Data on Na5LiMn2P2(CO7)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: 10.17188/1687086
title: Materials Data on La5AgPb3 by Materials Project

description: La5AgPb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded to two equivalent Ag and five equivalent Pb atoms to form a mixture of distorted edge, face, and corner-sharing LaAg2Pb5 pentagonal bipyramids. Both La–Ag bond lengths are 3.21 Å. There are a spread of La–Pb bond distances ranging from 3.34–3.64 Å. In the second La site, La is bonded in a 6-coordinate geometry to six equivalent Pb atoms. All La–Pb bond lengths are 3.56 Å. Ag is bonded to six equivalent La atoms to form face-sharing AgLa6 octahedra. Pb is bonded in a 9-coordinate geometry to nine La atoms.
DOI: 10.17188/1687087
title: Materials Data on Sr2LiSiO4 by Materials Project

description: LiSr2SiO4 crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. Li is bonded in a 4-coordinate geometry to four O atoms. There are two shorter (1.99 Å) and two longer (2.29 Å) Li–O bond lengths. Sr is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.60 Å. Si is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.65 Å) and two longer (1.67 Å) Si–O bond length. There are two inequivalent O sites. In the first O site, O is bonded to one Li, two equivalent Sr, and one Si atom to form distorted corner-sharing OSr2LiSi tetrahedra. In the second O site, O is bonded in a 1-coordinate geometry to one Li, two equivalent Sr, and one Si atom.
DOI: 10.17188/1687088
title: Materials Data on DyCoC by Materials Project

description: DyCoC crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Dy3+ is bonded in a square co-planar geometry to four equivalent C4- atoms. All Dy–C bond lengths are 2.50 Å. Co1+ is bonded in a linear geometry to two equivalent C4- atoms. Both Co–C bond lengths are 1.80 Å. C4- is bonded to four equivalent Dy3+ and two equivalent Co1+ atoms to form a mixture of edge and corner-sharing CDy4Co2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1687089
title: Materials Data on Eu2(ZnNi)5 by Materials Project

description: Eu2(NiZn)5 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are two inequivalent Eu sites. In the first Eu site, Eu is bonded in a 6-coordinate geometry to six Ni and twelve Zn atoms. There are four shorter (3.06 Å) and two longer (3.07 Å) Eu–Ni bond lengths. All Eu–Zn bond lengths are 3.33 Å. In the second Eu site, Eu is bonded in a 6-coordinate geometry to ten Ni and eight equivalent Zn atoms. There are a spread of Eu–Ni bond distances ranging from 3.01–3.33 Å. All Eu–Zn bond lengths are 3.26 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three Eu, two equivalent Ni, and four equivalent Zn atoms. Both Ni–Ni bond lengths are 2.46 Å. All Ni–Zn bond lengths are 2.51 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to three Eu and six Zn atoms. There are two shorter (2.50 Å) and four longer (2.54 Å) Ni–Zn bond lengths. In the third Ni site, Ni is bonded to four equivalent Eu, four equivalent Ni, and four equivalent Zn atoms to form distorted NiEu4Zn4Ni4 cuboctahedra that share corners with four equivalent NiEu4Zn4Ni4 cuboctahedra, corners with twelve ZnEu4Zn4Ni4 cuboctahedra, edges with two equivalent NiEu4Zn4Ni4 cuboctahedra, edges with eight equivalent ZnEu4Zn3Ni5 cuboctahedra, faces with two equivalent NiEu4Zn4Ni4 cuboctahedra, and faces with eight equivalent ZnEu4Zn3Ni5 cuboctahedra. All Ni–Zn bond lengths are 2.56 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to four equivalent Eu, four equivalent Ni, and four equivalent Zn atoms to form distorted ZnEu4Zn4Ni4 cuboctahedra that share corners with four equivalent NiEu4Zn4Ni4 cuboctahedra, corners with twelve ZnEu4Zn3Ni5 cuboctahedra, edges with ten ZnEu4Zn4Ni4 cuboctahedra, and faces with ten ZnEu4Zn4Ni4 cuboctahedra. All Zn–Zn bond lengths are 2.68 Å. In the second Zn site, Zn is bonded to four Eu, five Ni, and three Zn atoms to form distorted ZnEu4Zn3Ni5 cuboctahedra that share corners with two equivalent NiEu4Zn4Ni4 cuboctahedra, corners with fourteen ZnEu4Zn4Ni4 cuboctahedra, edges with two equivalent NiEu4Zn4Ni4 cuboctahedra, edges with eight ZnEu4Zn4Ni4 cuboctahedra, faces with two equivalent NiEu4Zn4Ni4 cuboctahedra, and faces with eight ZnEu4Zn4Ni4 cuboctahedra. There are one shorter (2.63 Å) and one longer (2.70 Å) Zn–Zn bond lengths.
DOI: 10.17188/1687091
title: Materials Data on Tb5(ReO6)2 by Materials Project

description: Tb5(ReO6)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to seven O2- atoms to form distorted TbO7 pentagonal bipyramids that share corners with two equivalent TbO6 octahedra, an edgeedge with one TbO6 octahedra, edges with two equivalent ReO6 octahedra, and edges with two equivalent TbO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 57°. There are a spread of Tb–O bond distances ranging from 2.30–2.44 Å. In the second Tb3+ site, Tb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tb–O bond distances ranging from 2.29–2.50 Å. In the third Tb3+ site, Tb3+ is bonded to six O2- atoms to form TbO6 octahedra that share corners with four equivalent ReO6 octahedra, corners with four equivalent TbO7 pentagonal bipyramids, and edges with two equivalent TbO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 38°. There are two shorter (2.24 Å) and four longer (2.33 Å) Tb–O bond lengths. Re+4.50+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with two equivalent TbO6 octahedra, edges with two equivalent ReO6 octahedra, and edges with two equivalent TbO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 38°. There are a spread of Re–O bond distances ranging from 1.97–2.11 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Tb3+ and two equivalent Re+4.50+ atoms. In the second O2- site, O2- is bonded to three Tb3+ and one Re+4.50+ atom to form a mixture of distorted edge and corner-sharing OTb3Re tetrahedra. In the third O2- site, O2- is bonded to two Tb3+ and two equivalent Re+4.50+ atoms to form a mixture of distorted edge and corner-sharing OTb2Re2 tetrahedra. In the fourth O2- site, O2- is bonded to four Tb3+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra.
DOI: 10.17188/1687092
title: Materials Data on Er3In5 by Materials Project

description: Er3In5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 9-coordinate geometry to nine In atoms. There are a spread of Er–In bond distances ranging from 3.07–3.49 Å. In the second Er site, Er is bonded in a 10-coordinate geometry to ten In atoms. There are a spread of Er–In bond distances ranging from 3.19–3.47 Å. There are three inequivalent In sites. In the first In site, In is bonded in a 5-coordinate geometry to five Er and six In atoms. There are a spread of In–In bond distances ranging from 3.10–3.32 Å. In the second In site, In is bonded in a 10-coordinate geometry to six Er and four In atoms. There are two shorter (3.03 Å) and one longer (3.19 Å) In–In bond lengths. In the third In site, In is bonded in a 10-coordinate geometry to six Er and four In atoms.
DOI: 10.17188/1687093
title: Materials Data on SbRhS by Materials Project

description: RhSbS is Spinel-like structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Rh3+ is bonded to three equivalent Sb1- and three equivalent S2- atoms to form RhSb3S3 octahedra that share corners with twelve equivalent RhSb3S3 octahedra, corners with three equivalent SbRh3S tetrahedra, and corners with three equivalent SSbRh3 tetrahedra. The corner-sharing octahedral tilt angles are 64°. All Rh–Sb bond lengths are 2.61 Å. All Rh–S bond lengths are 2.48 Å. Sb1- is bonded to three equivalent Rh3+ and one S2- atom to form SbRh3S tetrahedra that share corners with three equivalent RhSb3S3 octahedra, corners with six equivalent SbRh3S tetrahedra, and corners with nine equivalent SSbRh3 tetrahedra. The corner-sharing octahedral tilt angles are 79°. The Sb–S bond length is 2.53 Å. S2- is bonded to three equivalent Rh3+ and one Sb1- atom to form SSbRh3 tetrahedra that share corners with three equivalent RhSb3S3 octahedra, corners with six equivalent SSbRh3 tetrahedra, and corners with nine equivalent SbRh3S tetrahedra. The corner-sharing octahedral tilt angles are 78°.
DOI: 10.17188/1687094
title: Materials Data on PdCN2 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: 10.17188/1687095
title: Materials Data on Ba2Y2Co4O11 by Materials Project

description: Ba2Y2Co4O11 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with four equivalent CoO6 octahedra, and faces with four equivalent CoO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.75–3.07 Å. Y3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Y–O bond distances ranging from 2.48–2.67 Å. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent CoO6 octahedra, corners with two equivalent CoO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Co–O bond distances ranging from 1.88–2.15 Å. In the second Co3+ site, Co3+ is bonded to five O2- atoms to form CoO5 square pyramids that share corners with two equivalent CoO6 octahedra, corners with three equivalent CoO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of Co–O bond distances ranging from 1.86–2.00 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Co3+ atoms to form a mixture of distorted corner and edge-sharing OBa4Co2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Co3+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Co3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two Co3+ atoms. In the fifth O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Co3+ atoms to form a mixture of distorted corner and edge-sharing OBa4Co2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Y3+ and two equivalent Co3+ atoms.
DOI: 10.17188/1687096
title: Materials Data on Y2V2O7 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: 10.17188/1687097
title: Materials Data on Ho2AlRu by Materials Project

description: Ho2RuAl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ho is bonded in a body-centered cubic geometry to four equivalent Ru and four equivalent Al atoms. All Ho–Ru bond lengths are 3.02 Å. All Ho–Al bond lengths are 3.02 Å. Ru is bonded in a body-centered cubic geometry to eight equivalent Ho atoms. Al is bonded in a body-centered cubic geometry to eight equivalent Ho atoms.
DOI: 10.17188/1687098
title: Materials Data on V2MoO8 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