cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1757453
title: Materials Data on K3Zr6BeCl15 by Materials Project

description: K3BeZr6Cl15 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 10-coordinate geometry to ten Cl atoms. There are a spread of K–Cl bond distances ranging from 3.37–3.75 Å. In the second K site, K is bonded in a 8-coordinate geometry to eight Cl atoms. There are a spread of K–Cl bond distances ranging from 3.16–3.74 Å. Be is bonded to six Zr atoms to form BeZr6 octahedra that share corners with two equivalent ClK4Zr2 octahedra and edges with two equivalent ClK2Zr2 trigonal pyramids. The corner-sharing octahedral tilt angles are 1°. There are two shorter (2.33 Å) and four longer (2.37 Å) Be–Zr bond lengths. There are three inequivalent Zr sites. In the first Zr site, Zr is bonded to one Be and five Cl atoms to form a mixture of corner and edge-sharing ZrBeCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–52°. There are a spread of Zr–Cl bond distances ranging from 2.58–2.76 Å. In the second Zr site, Zr is bonded to one Be and five Cl atoms to form a mixture of corner and edge-sharing ZrBeCl5 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Zr–Cl bond distances ranging from 2.58–2.74 Å. In the third Zr site, Zr is bonded to one Be and five Cl atoms to form a mixture of corner and edge-sharing ZrBeCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–52°. There are a spread of Zr–Cl bond distances ranging from 2.59–2.72 Å. There are eight inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted L-shaped geometry to two K and two Zr atoms. In the second Cl site, Cl is bonded to four K and two equivalent Zr atoms to form distorted ClK4Zr2 octahedra that share corners with two equivalent BeZr6 octahedra, corners with two equivalent ClK4Zr2 octahedra, corners with two equivalent ClK2Zr2 trigonal pyramids, and faces with two equivalent ClK2Zr2 trigonal pyramids. The corner-sharing octahedra tilt angles range from 1–23°. In the third Cl site, Cl is bonded in a 3-coordinate geometry to two K and two Zr atoms. In the fourth Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to one K and two Zr atoms. In the fifth Cl site, Cl is bonded to two K and two Zr atoms to form distorted ClK2Zr2 trigonal pyramids that share a cornercorner with one ClK4Zr2 octahedra, a cornercorner with one ClK2Zr2 trigonal pyramid, an edgeedge with one BeZr6 octahedra, and a faceface with one ClK4Zr2 octahedra. The corner-sharing octahedral tilt angles are 40°. In the sixth Cl site, Cl is bonded in a 3-coordinate geometry to one K and two Zr atoms. In the seventh Cl site, Cl is bonded in a distorted T-shaped geometry to one K and two Zr atoms. In the eighth Cl site, Cl is bonded in a distorted rectangular see-saw-like geometry to two K and two Zr atoms.
DOI: 10.17188/1757454
title: Materials Data on Mg6MnC by Materials Project

description: Mg6MnC crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are seven inequivalent Mg sites. In the first Mg site, Mg is bonded in a 11-coordinate geometry to eight Mg, two equivalent Mn, and one C atom. There are a spread of Mg–Mg bond distances ranging from 2.93–3.07 Å. There are one shorter (2.98 Å) and one longer (3.03 Å) Mg–Mn bond lengths. The Mg–C bond length is 2.91 Å. In the second Mg site, Mg is bonded in a 11-coordinate geometry to eight Mg, two equivalent Mn, and one C atom. There are a spread of Mg–Mg bond distances ranging from 2.93–3.07 Å. There are one shorter (2.98 Å) and one longer (3.03 Å) Mg–Mn bond lengths. The Mg–C bond length is 2.91 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg, two equivalent Mn, and two equivalent C atoms. There are a spread of Mg–Mg bond distances ranging from 2.84–3.17 Å. Both Mg–Mn bond lengths are 2.93 Å. Both Mg–C bond lengths are 2.90 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Mn atoms to form a mixture of distorted face and corner-sharing MgMg10Mn2 cuboctahedra. There are two shorter (3.07 Å) and one longer (3.08 Å) Mg–Mg bond lengths. Both Mg–Mn bond lengths are 2.87 Å. In the fifth Mg site, Mg is bonded in a distorted bent 120 degrees geometry to ten Mg and two equivalent C atoms. The Mg–Mg bond length is 3.17 Å. Both Mg–C bond lengths are 2.80 Å. In the sixth Mg site, Mg is bonded in a 11-coordinate geometry to eight Mg, two equivalent Mn, and one C atom. There are a spread of Mg–Mg bond distances ranging from 2.93–2.95 Å. There are one shorter (2.98 Å) and one longer (3.03 Å) Mg–Mn bond lengths. The Mg–C bond length is 2.91 Å. In the seventh Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg, two equivalent Mn, and two equivalent C atoms. Both Mg–Mg bond lengths are 2.95 Å. Both Mg–Mn bond lengths are 2.93 Å. Both Mg–C bond lengths are 2.90 Å. Mn is bonded in a 10-coordinate geometry to ten Mg atoms. C is bonded in a 2-coordinate geometry to eight Mg atoms.
DOI: 10.17188/1757456
title: Materials Data on Gd(AlCr)6 by Materials Project

description: Gd(CrAl)6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Gd is bonded in a 8-coordinate geometry to twelve Cr and eight Al atoms. There are four shorter (3.37 Å) and eight longer (3.40 Å) Gd–Cr bond lengths. There are a spread of Gd–Al bond distances ranging from 3.00–3.11 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded to two equivalent Gd, four Cr, and six Al atoms to form a mixture of distorted edge, face, and corner-sharing CrGd2Al6Cr4 cuboctahedra. There are two shorter (2.56 Å) and two longer (2.58 Å) Cr–Cr bond lengths. There are a spread of Cr–Al bond distances ranging from 2.63–2.72 Å. In the second Cr site, Cr is bonded to two equivalent Gd, four equivalent Cr, and six Al atoms to form a mixture of distorted edge, face, and corner-sharing CrGd2Al6Cr4 cuboctahedra. There are a spread of Cr–Al bond distances ranging from 2.68–2.78 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Gd, six Cr, and three Al atoms. There are one shorter (2.72 Å) and two longer (2.89 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 7-coordinate geometry to one Gd, six Cr, and two equivalent Al atoms. Both Al–Al bond lengths are 3.06 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Gd, six Cr, and four Al atoms.
DOI: 10.17188/1757457
title: Materials Data on Tb2WO6 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: 10.17188/1757458
title: Materials Data on CN2 by Materials Project

description: CN2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. C4+ is bonded to four equivalent N2- atoms to form corner-sharing CN4 tetrahedra. All C–N bond lengths are 1.48 Å. N2- is bonded in a distorted trigonal planar geometry to two equivalent C4+ and one N2- atom. The N–N bond length is 1.36 Å.
DOI: 10.17188/1757459
title: Materials Data on MnSO4 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: 10.17188/1757460
title: Materials Data on LiMn(PO3)3 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1757462
title: Materials Data on LiCoPO4 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: 10.17188/1757463
title: Materials Data on K2Li3FeO4 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: 10.17188/1757465
title: Materials Data on Na2V3P2O13 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: 10.17188/1757466
title: Materials Data on K2PrAgI6 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: 10.17188/1757467
title: Materials Data on CeNdN2 by Materials Project

description: NdCeN2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Nd3+ is bonded to six equivalent N3- atoms to form NdN6 octahedra that share corners with six equivalent CeN6 octahedra, edges with six equivalent NdN6 octahedra, and edges with six equivalent CeN6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Nd–N bond lengths are 2.61 Å. Ce3+ is bonded to six equivalent N3- atoms to form CeN6 octahedra that share corners with six equivalent NdN6 octahedra, edges with six equivalent NdN6 octahedra, and edges with six equivalent CeN6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Ce–N bond lengths are 2.49 Å. N3- is bonded to three equivalent Nd3+ and three equivalent Ce3+ atoms to form a mixture of edge and corner-sharing NCe3Nd3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1757468
title: Materials Data on V3Fe2Ni(PO4)6 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: 10.17188/1757469
title: Materials Data on Rb4Te(MoO4)6 by Materials Project

description: Rb4Te(MoO4)6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Rb–O bond distances ranging from 2.94–3.45 Å. In the second Rb site, Rb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Rb–O bond distances ranging from 2.88–3.19 Å. There are three inequivalent Mo sites. In the first Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.45 Å. In the second Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.38 Å. In the third Mo site, Mo is bonded in a distorted octahedral geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.25 Å. Te is bonded in a distorted see-saw-like geometry to four O atoms. There are two shorter (1.91 Å) and two longer (2.16 Å) Te–O bond lengths. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to three Rb and one Mo atom. In the second O site, O is bonded in a distorted single-bond geometry to two Rb and one Mo atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to two Rb and two Mo atoms. In the fourth O site, O is bonded in a 4-coordinate geometry to four Mo atoms. In the fifth O site, O is bonded in a distorted single-bond geometry to three Rb and one Mo atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two Rb and one Mo atom. In the seventh O site, O is bonded in a distorted single-bond geometry to two Mo atoms. In the eighth O site, O is bonded in a distorted single-bond geometry to two equivalent Rb and one Mo atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb and two Mo atoms. In the tenth O site, O is bonded in a bent 120 degrees geometry to one Mo and one Te atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to two Mo and one Te atom. In the twelfth O site, O is bonded in an L-shaped geometry to two Rb atoms.
DOI: 10.17188/1757470
title: Materials Data on HoEr by Materials Project

description: ErHo is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Er is bonded to six equivalent Er and six equivalent Ho atoms to form ErHo6Er6 cuboctahedra that share corners with eighteen equivalent ErHo6Er6 cuboctahedra, edges with six equivalent ErHo6Er6 cuboctahedra, edges with twelve equivalent HoHo6Er6 cuboctahedra, faces with eight equivalent ErHo6Er6 cuboctahedra, and faces with twelve equivalent HoHo6Er6 cuboctahedra. All Er–Er bond lengths are 3.57 Å. All Er–Ho bond lengths are 3.51 Å. Ho is bonded to six equivalent Er and six equivalent Ho atoms to form HoHo6Er6 cuboctahedra that share corners with eighteen equivalent HoHo6Er6 cuboctahedra, edges with six equivalent HoHo6Er6 cuboctahedra, edges with twelve equivalent ErHo6Er6 cuboctahedra, faces with eight equivalent HoHo6Er6 cuboctahedra, and faces with twelve equivalent ErHo6Er6 cuboctahedra. All Ho–Ho bond lengths are 3.57 Å.
DOI: 10.17188/1757471
title: Materials Data on Ga2(Co7B2)3 by Materials Project

description: Ga2(Co7B2)3 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are three inequivalent Co sites. In the first Co site, Co is bonded in a cuboctahedral geometry to twelve equivalent Co atoms. All Co–Co bond lengths are 2.49 Å. In the second Co site, Co is bonded to one Ga and three equivalent B atoms to form a mixture of distorted corner and edge-sharing CoGaB3 tetrahedra. The Co–Ga bond length is 2.40 Å. All Co–B bond lengths are 2.06 Å. In the third Co site, Co is bonded in a distorted bent 150 degrees geometry to one Co and two equivalent B atoms. Both Co–B bond lengths are 2.10 Å. Ga is bonded in a distorted tetrahedral geometry to four equivalent Co atoms. B is bonded in a 8-coordinate geometry to eight Co atoms.
DOI: 10.17188/1757472
title: Materials Data on HfCrCuS4 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: 10.17188/1757474
title: Materials Data on Li2Co3OF6 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: 10.17188/1757475
title: Materials Data on Ta3Mn8Al by Materials Project

description: Ta3Mn8Al crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three inequivalent Ta sites. In the first Ta site, Ta is bonded in a 9-coordinate geometry to one Ta, twelve Mn, and three equivalent Al atoms. The Ta–Ta bond length is 2.97 Å. There are a spread of Ta–Mn bond distances ranging from 2.76–2.82 Å. All Ta–Al bond lengths are 2.92 Å. In the second Ta site, Ta is bonded in a 12-coordinate geometry to four Ta and twelve Mn atoms. All Ta–Ta bond lengths are 2.97 Å. There are a spread of Ta–Mn bond distances ranging from 2.79–2.83 Å. In the third Ta site, Ta is bonded in a 10-coordinate geometry to three equivalent Ta, twelve Mn, and one Al atom. There are a spread of Ta–Mn bond distances ranging from 2.76–2.89 Å. The Ta–Al bond length is 2.85 Å. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded to three equivalent Ta, six Mn, and three equivalent Al atoms to form MnTa3Mn6Al3 cuboctahedra that share corners with twelve MnTa4Mn6Al2 cuboctahedra, edges with six equivalent MnTa3Mn6Al3 cuboctahedra, and faces with twenty MnTa6Mn6 cuboctahedra. There are three shorter (2.41 Å) and three longer (2.44 Å) Mn–Mn bond lengths. All Mn–Al bond lengths are 2.80 Å. In the second Mn site, Mn is bonded to six Ta and six Mn atoms to form MnTa6Mn6 cuboctahedra that share corners with twelve MnTa4Mn6Al2 cuboctahedra, edges with six equivalent MnTa6Mn6 cuboctahedra, and faces with twenty MnTa3Mn6Al3 cuboctahedra. There are three shorter (2.40 Å) and three longer (2.48 Å) Mn–Mn bond lengths. In the third Mn site, Mn is bonded to four Ta, six Mn, and two equivalent Al atoms to form MnTa4Mn6Al2 cuboctahedra that share corners with eighteen MnTa3Mn6Al3 cuboctahedra, edges with six MnTa5Mn6Al cuboctahedra, and faces with eighteen MnTa3Mn6Al3 cuboctahedra. There are two shorter (2.31 Å) and two longer (2.46 Å) Mn–Mn bond lengths. Both Mn–Al bond lengths are 2.80 Å. In the fourth Mn site, Mn is bonded to five Ta, six Mn, and one Al atom to form MnTa5Mn6Al cuboctahedra that share corners with eighteen MnTa3Mn6Al3 cuboctahedra, edges with six MnTa5Mn6Al cuboctahedra, and faces with eighteen MnTa3Mn6Al3 cuboctahedra. There are two shorter (2.29 Å) and two longer (2.48 Å) Mn–Mn bond lengths. The Mn–Al bond length is 2.79 Å. Al is bonded in a 1-coordinate geometry to four Ta and twelve Mn atoms.
DOI: 10.17188/1757477
title: Materials Data on K2NiPb(NO2)6 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: 10.17188/1757478
title: Materials Data on LiCo2OF3 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: 10.17188/1757479
title: Materials Data on Li2TiFe3O8 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: 10.17188/1757480
title: Materials Data on KFeP2O7 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: 10.17188/1757481
title: Materials Data on Pr3(SiNi3)2 by Materials Project

description: Pr3(Ni3Si)2 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Pr is bonded in a 12-coordinate geometry to eight equivalent Ni and four equivalent Si atoms. There are four shorter (2.89 Å) and four longer (2.99 Å) Pr–Ni bond lengths. All Pr–Si bond lengths are 3.18 Å. Ni is bonded in a 12-coordinate geometry to four equivalent Pr, four equivalent Ni, and two equivalent Si atoms. All Ni–Ni bond lengths are 2.58 Å. Both Ni–Si bond lengths are 2.46 Å. Si is bonded to six equivalent Pr and six equivalent Ni atoms to form a mixture of corner and face-sharing SiPr6Ni6 cuboctahedra.
DOI: 10.17188/1757482
title: Materials Data on Yb5(Co2Si7)2 by Materials Project

description: Yb5(Co2Si7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Yb2+ sites. In the first Yb2+ site, Yb2+ is bonded to twelve Si+1.14- atoms to form YbSi12 cuboctahedra that share corners with four equivalent YbSi12 cuboctahedra, corners with four equivalent CoSi7 hexagonal pyramids, and faces with four equivalent CoSi7 hexagonal pyramids. There are a spread of Yb–Si bond distances ranging from 2.90–3.03 Å. In the second Yb2+ site, Yb2+ is bonded in a 10-coordinate geometry to ten Si+1.14- atoms. There are a spread of Yb–Si bond distances ranging from 2.92–3.29 Å. In the third Yb2+ site, Yb2+ is bonded in a 10-coordinate geometry to ten Si+1.14- atoms. There are a spread of Yb–Si bond distances ranging from 2.92–3.25 Å. There are two inequivalent Co+1.50+ sites. In the first Co+1.50+ site, Co+1.50+ is bonded to seven Si+1.14- atoms to form distorted CoSi7 hexagonal pyramids that share corners with two equivalent YbSi12 cuboctahedra, corners with four equivalent CoSi7 hexagonal pyramids, an edgeedge with one CoSi7 hexagonal pyramid, and faces with two equivalent YbSi12 cuboctahedra. There are a spread of Co–Si bond distances ranging from 2.28–2.49 Å. In the second Co+1.50+ site, Co+1.50+ is bonded in a 5-coordinate geometry to five Si+1.14- atoms. There are a spread of Co–Si bond distances ranging from 2.31–2.39 Å. There are seven inequivalent Si+1.14- sites. In the first Si+1.14- site, Si+1.14- is bonded in a 8-coordinate geometry to three Yb2+, two Co+1.50+, and three Si+1.14- atoms. There are a spread of Si–Si bond distances ranging from 2.41–2.58 Å. In the second Si+1.14- site, Si+1.14- is bonded in a 9-coordinate geometry to six Yb2+, one Co+1.50+, and two Si+1.14- atoms. There are one shorter (2.36 Å) and one longer (2.49 Å) Si–Si bond lengths. In the third Si+1.14- site, Si+1.14- is bonded in a 8-coordinate geometry to three Yb2+, two Co+1.50+, and three Si+1.14- atoms. There are a spread of Si–Si bond distances ranging from 2.41–2.57 Å. In the fourth Si+1.14- site, Si+1.14- is bonded in a 5-coordinate geometry to two equivalent Yb2+, three equivalent Co+1.50+, and four Si+1.14- atoms. There are one shorter (2.61 Å) and one longer (2.62 Å) Si–Si bond lengths. In the fifth Si+1.14- site, Si+1.14- is bonded in a 8-coordinate geometry to three Yb2+, two Co+1.50+, and three Si+1.14- atoms. In the sixth Si+1.14- site, Si+1.14- is bonded in a 8-coordinate geometry to three Yb2+, two Co+1.50+, and three Si+1.14- atoms. In the seventh Si+1.14- site, Si+1.14- is bonded in a 8-coordinate geometry to six Yb2+ and two Si+1.14- atoms. The Si–Si bond length is 2.32 Å.
DOI: 10.17188/1757483
title: Materials Data on NiP4O11 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: 10.17188/1757484
title: Materials Data on Mg3TiH8 by Materials Project

description: Mg3TiH8 is Fluorite-derived structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg2+ is bonded in a body-centered cubic geometry to eight equivalent H1- atoms. All Mg–H bond lengths are 2.02 Å. Ti2+ is bonded in a body-centered cubic geometry to eight equivalent H1- atoms. All Ti–H bond lengths are 1.95 Å. H1- is bonded to three equivalent Mg2+ and one Ti2+ atom to form a mixture of edge and corner-sharing HMg3Ti tetrahedra.