cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1700857
title: Materials Data on VFeCoSi by Materials Project

description: CoFeVSi is Tungsten-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. V is bonded in a distorted body-centered cubic geometry to four equivalent Fe, four equivalent Co, and six equivalent Si atoms. All V–Fe bond lengths are 2.45 Å. All V–Co bond lengths are 2.45 Å. All V–Si bond lengths are 2.83 Å. Fe is bonded in a distorted body-centered cubic geometry to four equivalent V and four equivalent Si atoms. All Fe–Si bond lengths are 2.45 Å. Co is bonded in a distorted body-centered cubic geometry to four equivalent V and four equivalent Si atoms. All Co–Si bond lengths are 2.45 Å. Si is bonded in a distorted body-centered cubic geometry to six equivalent V, four equivalent Fe, and four equivalent Co atoms.
DOI: 10.17188/1700858
title: Materials Data on YbWO5 by Materials Project

description: YbWO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Yb is bonded to eight O atoms to form distorted edge-sharing YbO8 hexagonal bipyramids. There are a spread of Yb–O bond distances ranging from 2.31–2.66 Å. W is bonded in a 5-coordinate geometry to five O atoms. There are a spread of W–O bond distances ranging from 1.79–2.19 Å. There are five inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent Yb and one W atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent Yb and one W atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Yb and one W atom. In the fourth O site, O is bonded in a linear geometry to one Yb and one W atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Yb and one W atom.
DOI: 10.17188/1700859
title: Materials Data on Li7Mn5O12 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: 10.17188/1700860
title: Materials Data on GdDyTl2 by Materials Project

description: DyGdTl2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Dy is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Dy–Tl bond lengths are 3.31 Å. Gd is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Gd–Tl bond lengths are 3.31 Å. Tl is bonded in a body-centered cubic geometry to four equivalent Dy and four equivalent Gd atoms.
DOI: 10.17188/1700861
title: Materials Data on Mg2NbN3 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: 10.17188/1700862
title: Materials Data on Ce2Mg by Materials Project

description: MgCe2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded to six equivalent Mg and six equivalent Ce atoms to form MgCe6Mg6 cuboctahedra that share corners with six equivalent MgCe6Mg6 cuboctahedra, corners with twelve equivalent CeCe9Mg3 cuboctahedra, edges with six equivalent MgCe6Mg6 cuboctahedra, edges with twelve equivalent CeCe9Mg3 cuboctahedra, faces with six equivalent MgCe6Mg6 cuboctahedra, and faces with fourteen equivalent CeCe9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.12 Å. All Mg–Ce bond lengths are 3.50 Å. Ce is bonded to three equivalent Mg and nine equivalent Ce atoms to form CeCe9Mg3 cuboctahedra that share corners with six equivalent MgCe6Mg6 cuboctahedra, corners with twelve equivalent CeCe9Mg3 cuboctahedra, edges with six equivalent MgCe6Mg6 cuboctahedra, edges with twelve equivalent CeCe9Mg3 cuboctahedra, faces with seven equivalent MgCe6Mg6 cuboctahedra, and faces with thirteen equivalent CeCe9Mg3 cuboctahedra. There are six shorter (3.12 Å) and three longer (3.61 Å) Ce–Ce bond lengths.
DOI: 10.17188/1700863
title: Materials Data on Mn2InO5 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: 10.17188/1700864
title: Materials Data on VPO4F by Materials Project

description: VPO4F crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. V4+ is bonded to four O2- and two equivalent F1- atoms to form VO4F2 octahedra that share corners with two equivalent VO4F2 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. There is two shorter (1.87 Å) and two longer (1.96 Å) V–O bond length. Both V–F bond lengths are 1.98 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 37–40°. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. F1- is bonded in a bent 150 degrees geometry to two equivalent V4+ atoms.
DOI: 10.17188/1700865
title: Materials Data on Mn3Bi3N5 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: 10.17188/1700866
title: Materials Data on Li2Fe2SbO6 by Materials Project

description: Li2Fe2SbO6 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Li1+ is bonded to four equivalent O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four equivalent FeO6 octahedra, corners with four equivalent SbO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 23–71°. There are two shorter (2.05 Å) and two longer (2.18 Å) Li–O bond lengths. Fe+2.50+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent LiO4 trigonal pyramids, edges with three equivalent FeO6 octahedra, edges with three equivalent SbO6 octahedra, and edges with two equivalent LiO4 trigonal pyramids. There are a spread of Fe–O bond distances ranging from 2.05–2.16 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with eight equivalent LiO4 trigonal pyramids and edges with six equivalent FeO6 octahedra. There are two shorter (1.99 Å) and four longer (2.05 Å) Sb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, two equivalent Fe+2.50+, and one Sb5+ atom to form a mixture of distorted edge and corner-sharing OLi2Fe2Sb trigonal bipyramids. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Fe+2.50+ and one Sb5+ atom.
DOI: 10.17188/1700867
title: Materials Data on Li2Si4NiO10 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: 10.17188/1700868
title: Materials Data on K2Zn3GeAs4 by Materials Project

description: K2Zn3GeAs4 is alpha bismuth trifluoride-derived structured and crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight equivalent As3- atoms. There are a spread of K–As bond distances ranging from 3.54–3.63 Å. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four equivalent As3- atoms to form ZnAs4 tetrahedra that share corners with four equivalent GeAs4 tetrahedra and edges with four ZnAs4 tetrahedra. All Zn–As bond lengths are 2.64 Å. In the second Zn2+ site, Zn2+ is bonded to four equivalent As3- atoms to form ZnAs4 tetrahedra that share corners with four equivalent ZnAs4 tetrahedra, edges with two equivalent ZnAs4 tetrahedra, and edges with two equivalent GeAs4 tetrahedra. All Zn–As bond lengths are 2.59 Å. In the third Zn2+ site, Zn2+ is bonded to four equivalent As3- atoms to form ZnAs4 tetrahedra that share corners with four equivalent ZnAs4 tetrahedra, edges with two equivalent ZnAs4 tetrahedra, and edges with two equivalent GeAs4 tetrahedra. All Zn–As bond lengths are 2.59 Å. Ge4+ is bonded to four equivalent As3- atoms to form GeAs4 tetrahedra that share corners with four equivalent ZnAs4 tetrahedra and edges with four ZnAs4 tetrahedra. All Ge–As bond lengths are 2.54 Å. As3- is bonded in a 8-coordinate geometry to four equivalent K1+, three Zn2+, and one Ge4+ atom.
DOI: 10.17188/1700869
title: Materials Data on MoH4O5 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: 10.17188/1700870
title: Materials Data on Rb4C by Materials Project

description: Rb4C crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Rb4C ribbons oriented in the (1, 0, 0) direction. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 2-coordinate geometry to two equivalent C4- atoms. Both Rb–C bond lengths are 3.30 Å. In the second Rb1+ site, Rb1+ is bonded in a distorted L-shaped geometry to two equivalent C4- atoms. Both Rb–C bond lengths are 3.26 Å. C4- is bonded in a body-centered cubic geometry to eight Rb1+ atoms.
DOI: 10.17188/1700871
title: Materials Data on Sm2O by Materials Project

description: Sm2O crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a linear geometry to two equivalent O atoms. Both Sm–O bond lengths are 2.49 Å. In the second Sm site, Sm is bonded in a square co-planar geometry to four equivalent O atoms. All Sm–O bond lengths are 2.51 Å. O is bonded to six Sm atoms to form a mixture of edge and corner-sharing OSm6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1700872
title: Materials Data on Pb2WO5 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: 10.17188/1700874
title: Materials Data on RbCaHfF7 by Materials Project

description: RbCaHfF7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Rb–F bond distances ranging from 3.02–3.36 Å. Ca2+ is bonded to seven F1- atoms to form CaF7 pentagonal bipyramids that share corners with three equivalent HfF7 pentagonal bipyramids and edges with two equivalent HfF7 pentagonal bipyramids. There are a spread of Ca–F bond distances ranging from 2.29–2.38 Å. Hf4+ is bonded to seven F1- atoms to form HfF7 pentagonal bipyramids that share corners with three equivalent CaF7 pentagonal bipyramids and edges with two equivalent CaF7 pentagonal bipyramids. There are a spread of Hf–F bond distances ranging from 2.02–2.11 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Ca2+, and one Hf4+ atom. In the second F1- site, F1- is bonded in a linear geometry to one Ca2+ and one Hf4+ atom. In the third F1- site, F1- is bonded in a linear geometry to one Rb1+, one Ca2+, and one Hf4+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Ca2+, and one Hf4+ atom.
DOI: 10.17188/1700875
title: Materials Data on Si4Ge(H3C)11 by Materials Project

description: GeSi(CH3)2(Si(CH3)3)3 is Iron carbide-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two dimethylsilane molecules, two germanium molecules, and six trimethylsilyl radical molecules.
DOI: 10.17188/1700876
title: Materials Data on Rb2PrAgBr6 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: 10.17188/1700877
title: Materials Data on BaOsO9 by Materials Project

description: BaOsO9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.71–2.90 Å. Os is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Os–O bond distances ranging from 1.72–2.62 Å. There are six inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Ba and one O atom. The O–O bond length is 1.37 Å. In the second O site, O is bonded in a bent 120 degrees geometry to two equivalent O atoms. In the third O site, O is bonded in a trigonal planar geometry to one Os and two equivalent O atoms. Both O–O bond lengths are 1.57 Å. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Ba and one Os atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Ba, one Os, and one O atom. In the sixth O site, O is bonded in a single-bond geometry to one Os atom.
DOI: 10.17188/1700878
title: Materials Data on RbIn(TeMo)6 by Materials Project

description: RbIn(MoTe)6 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Rb is bonded in a trigonal planar geometry to three Te atoms. There are one shorter (3.46 Å) and two longer (3.47 Å) Rb–Te bond lengths. There are six inequivalent Mo sites. In the first Mo site, Mo is bonded in a 10-coordinate geometry to six Mo and four Te atoms. There are a spread of Mo–Mo bond distances ranging from 2.67–2.77 Å. There are a spread of Mo–Te bond distances ranging from 2.79–2.89 Å. In the second Mo site, Mo is bonded in a 10-coordinate geometry to six Mo and four Te atoms. There are one shorter (2.68 Å) and four longer (2.77 Å) Mo–Mo bond lengths. There are a spread of Mo–Te bond distances ranging from 2.80–2.89 Å. In the third Mo site, Mo is bonded in a 10-coordinate geometry to six Mo and four Te atoms. All Mo–Mo bond lengths are 2.77 Å. There are a spread of Mo–Te bond distances ranging from 2.80–2.89 Å. In the fourth Mo site, Mo is bonded in a 10-coordinate geometry to six Mo and four Te atoms. There are one shorter (2.66 Å) and one longer (2.67 Å) Mo–Mo bond lengths. There are one shorter (2.83 Å) and three longer (2.87 Å) Mo–Te bond lengths. In the fifth Mo site, Mo is bonded in a 10-coordinate geometry to six Mo and four Te atoms. The Mo–Mo bond length is 2.66 Å. There are one shorter (2.84 Å) and three longer (2.87 Å) Mo–Te bond lengths. In the sixth Mo site, Mo is bonded in a 10-coordinate geometry to six Mo and four Te atoms. There are one shorter (2.83 Å) and three longer (2.87 Å) Mo–Te bond lengths. In is bonded in a trigonal planar geometry to three Te atoms. There are a spread of In–Te bond distances ranging from 3.36–3.38 Å. There are six inequivalent Te sites. In the first Te site, Te is bonded in a 1-coordinate geometry to one Rb and four Mo atoms. In the second Te site, Te is bonded in a 1-coordinate geometry to one Rb and four Mo atoms. In the third Te site, Te is bonded in a 1-coordinate geometry to one Rb and four Mo atoms. In the fourth Te site, Te is bonded in a 5-coordinate geometry to four Mo and one In atom. In the fifth Te site, Te is bonded in a 5-coordinate geometry to four Mo and one In atom. In the sixth Te site, Te is bonded in a 5-coordinate geometry to four Mo and one In atom.
DOI: 10.17188/1700880
title: Materials Data on NaTb(SiO3)2 by Materials Project

description: NaTb(SiO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–3.00 Å. Tb3+ is bonded to seven O2- atoms to form TbO7 pentagonal bipyramids that share corners with four SiO4 tetrahedra, edges with two equivalent TbO7 pentagonal bipyramids, and edges with two SiO4 tetrahedra. There are a spread of Tb–O bond distances ranging from 2.24–2.52 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent TbO7 pentagonal bipyramids, corners with two equivalent SiO4 tetrahedra, and an edgeedge with one TbO7 pentagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent TbO7 pentagonal bipyramids, corners with two equivalent SiO4 tetrahedra, and an edgeedge with one TbO7 pentagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Tb3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+, one Tb3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Tb3+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, two equivalent Tb3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Tb3+, and one Si4+ atom.
DOI: 10.17188/1700881
title: Materials Data on MgHg3(Cl4O3)2 by Materials Project

description: MgHg2(OCl)6HgCl2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one mercuric chloride molecule and one MgHg2(OCl)6 cluster. In the MgHg2(OCl)6 cluster, Mg is bonded in a distorted octahedral geometry to four O and two equivalent Cl atoms. There are two shorter (1.94 Å) and two longer (2.28 Å) Mg–O bond lengths. Both Mg–Cl bond lengths are 2.73 Å. Hg is bonded in a linear geometry to two Cl atoms. There are one shorter (2.30 Å) and one longer (2.35 Å) Hg–Cl bond lengths. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Mg and one O atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Mg and one Cl atom. The O–Cl bond length is 1.65 Å. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one O atom. In the second Cl site, Cl is bonded in a bent 120 degrees geometry to one Mg and one Hg atom. In the third Cl site, Cl is bonded in a single-bond geometry to one Hg atom.
DOI: 10.17188/1700882
title: Materials Data on Tm2MnC4 by Materials Project

description: Tm2MnC4 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Tm3+ is bonded in a 7-coordinate geometry to seven C2- atoms. There are a spread of Tm–C bond distances ranging from 2.34–2.58 Å. Mn2+ is bonded to four equivalent C2- atoms to form distorted MnC4 trigonal pyramids that share corners with four equivalent CTm5C octahedra and edges with two equivalent MnC4 trigonal pyramids. The corner-sharing octahedral tilt angles are 41°. All Mn–C bond lengths are 1.95 Å. There are two inequivalent C2- sites. In the first C2- site, C2- is bonded in a 5-coordinate geometry to two equivalent Tm3+, two equivalent Mn2+, and one C2- atom. The C–C bond length is 1.37 Å. In the second C2- site, C2- is bonded to five equivalent Tm3+ and one C2- atom to form distorted CTm5C octahedra that share corners with six equivalent CTm5C octahedra, corners with two equivalent MnC4 trigonal pyramids, and edges with seven equivalent CTm5C octahedra. The corner-sharing octahedra tilt angles range from 7–52°.
DOI: 10.17188/1700883
title: Materials Data on Rb2Mg by Materials Project

description: Rb2Mg crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two Rb2Mg ribbons oriented in the (0, 1, 0) direction. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 2-coordinate geometry to two equivalent Mg atoms. Both Rb–Mg bond lengths are 4.10 Å. In the second Rb site, Rb is bonded in a 10-coordinate geometry to two equivalent Mg atoms. Both Rb–Mg bond lengths are 4.13 Å. Mg is bonded in a 6-coordinate geometry to four Rb and two equivalent Mg atoms. Both Mg–Mg bond lengths are 3.10 Å.
DOI: 10.17188/1700884
title: Materials Data on CuNiSbS3 by Materials Project

description: NiCuSbS3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ni2+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Ni–S bond distances ranging from 2.23–2.25 Å. Cu1+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.28–2.31 Å. Sb3+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.55–2.90 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to one Ni2+, two equivalent Cu1+, and one Sb3+ atom to form distorted SCu2NiSb tetrahedra that share corners with two equivalent SCu2NiSb tetrahedra, corners with three equivalent SCuNi2Sb trigonal pyramids, and an edgeedge with one SCuNi2Sb trigonal pyramid. In the second S2- site, S2- is bonded to two equivalent Ni2+, one Cu1+, and one Sb3+ atom to form distorted SCuNi2Sb trigonal pyramids that share corners with three equivalent SCu2NiSb tetrahedra, corners with two equivalent SCuNi2Sb trigonal pyramids, and an edgeedge with one SCu2NiSb tetrahedra. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one Ni2+, one Cu1+, and two equivalent Sb3+ atoms.
DOI: 10.17188/1700885
title: Materials Data on CsAlH2 by Materials Project

description: CsAlH2 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Cs is bonded to six equivalent H atoms to form edge-sharing CsH6 octahedra. There are a spread of Cs–H bond distances ranging from 2.93–3.02 Å. Al is bonded in a distorted rectangular see-saw-like geometry to four equivalent H atoms. There are two shorter (2.03 Å) and two longer (2.07 Å) Al–H bond lengths. H is bonded in a 5-coordinate geometry to three equivalent Cs and two equivalent Al atoms.
DOI: 10.17188/1700886
title: Materials Data on Li3V3P8O29 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