cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1714307
title: Materials Data on Tl2Mo9S11 by Materials Project

description: Mo9Tl2S11 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Mo+2.22+ sites. In the first Mo+2.22+ site, Mo+2.22+ is bonded in a see-saw-like geometry to four S2- atoms. There are two shorter (2.44 Å) and two longer (2.48 Å) Mo–S bond lengths. In the second Mo+2.22+ site, Mo+2.22+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.63 Å. Tl1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Tl–S bond distances ranging from 2.96–3.46 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four Mo+2.22+ and two equivalent Tl1+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.22+ and one Tl1+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Mo+2.22+ and one Tl1+ atom.
DOI: 10.17188/1714311
title: Materials Data on V3O8 by Materials Project

description: V3O8 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of two V3O8 sheets oriented in the (0, 0, 1) direction. there are three inequivalent V sites. In the first V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.69–2.12 Å. In the second V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.69–2.11 Å. In the third V site, V is bonded to six O atoms to form distorted edge-sharing VO6 octahedra. There are a spread of V–O bond distances ranging from 1.69–2.17 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted L-shaped geometry to two equivalent V atoms. In the second O site, O is bonded in a distorted L-shaped geometry to two equivalent V atoms. In the third O site, O is bonded in a linear geometry to two V atoms. In the fourth O site, O is bonded in a linear geometry to two V atoms. In the fifth O site, O is bonded in a water-like geometry to two equivalent V atoms. In the sixth O site, O is bonded in a water-like geometry to two equivalent V atoms. In the seventh O site, O is bonded in a trigonal non-coplanar geometry to three V atoms. In the eighth O site, O is bonded in a trigonal non-coplanar geometry to three V atoms.
DOI: 10.17188/1714313
title: Materials Data on Na3Eu2(SiTe3)2 by Materials Project

description: Na3Eu2(SiTe3)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Te+1.50- atoms to form NaTe6 octahedra that share corners with four equivalent EuTe6 octahedra, corners with two equivalent SiSiTe3 tetrahedra, edges with four equivalent EuTe6 octahedra, edges with six NaTe6 octahedra, and edges with two equivalent SiSiTe3 tetrahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Na–Te bond distances ranging from 3.27–3.40 Å. In the second Na1+ site, Na1+ is bonded to six Te+1.50- atoms to form NaTe6 octahedra that share corners with four equivalent EuTe6 octahedra, corners with two equivalent SiSiTe3 tetrahedra, edges with four equivalent EuTe6 octahedra, edges with six equivalent NaTe6 octahedra, and edges with two equivalent SiSiTe3 tetrahedra. The corner-sharing octahedral tilt angles are 5°. There are four shorter (3.28 Å) and two longer (3.42 Å) Na–Te bond lengths. Eu3+ is bonded to six Te+1.50- atoms to form EuTe6 octahedra that share corners with six NaTe6 octahedra, corners with six equivalent SiSiTe3 tetrahedra, edges with three equivalent EuTe6 octahedra, and edges with six NaTe6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are two shorter (3.30 Å) and four longer (3.31 Å) Eu–Te bond lengths. Si is bonded to one Si and three Te+1.50- atoms to form SiSiTe3 tetrahedra that share corners with three NaTe6 octahedra, corners with three TeNa3Eu2Si octahedra, corners with six equivalent EuTe6 octahedra, and edges with three NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 20–77°. The Si–Si bond length is 2.38 Å. There are one shorter (2.59 Å) and two longer (2.60 Å) Si–Te bond lengths. There are two inequivalent Te+1.50- sites. In the first Te+1.50- site, Te+1.50- is bonded to three Na1+, two equivalent Eu3+, and one Si atom to form TeNa3Eu2Si octahedra that share corners with seven TeNa3Eu2Si octahedra, a cornercorner with one SiSiTe3 tetrahedra, and edges with ten TeNa3Eu2Si octahedra. The corner-sharing octahedra tilt angles range from 0–91°. In the second Te+1.50- site, Te+1.50- is bonded to three Na1+, two equivalent Eu3+, and one Si atom to form TeNa3Eu2Si octahedra that share corners with seven TeNa3Eu2Si octahedra, a cornercorner with one SiSiTe3 tetrahedra, and edges with ten TeNa3Eu2Si octahedra. The corner-sharing octahedra tilt angles range from 0–91°.
DOI: 10.17188/1714314
title: Materials Data on Rb3HoV2O8 by Materials Project

description: Rb3HoV2O8 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.75–3.28 Å. In the second Rb1+ site, Rb1+ is bonded to twelve O2- atoms to form RbO12 cuboctahedra that share edges with six equivalent RbO12 cuboctahedra, edges with six equivalent VO4 tetrahedra, and faces with two equivalent HoO6 octahedra. There are six shorter (3.18 Å) and six longer (3.52 Å) Rb–O bond lengths. Ho3+ is bonded to six equivalent O2- atoms to form HoO6 octahedra that share corners with six equivalent VO4 tetrahedra and faces with two equivalent RbO12 cuboctahedra. All Ho–O bond lengths are 2.28 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent HoO6 octahedra and edges with three equivalent RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 16°. There is one shorter (1.68 Å) and three longer (1.78 Å) V–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Rb1+ and one V5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Rb1+, one Ho3+, and one V5+ atom.
DOI: 10.17188/1714315
title: Materials Data on LiV5(BO5)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: 10.17188/1714316
title: Materials Data on Li3VFe3O8 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: 10.17188/1714317
title: Materials Data on Zr5CdPb3 by Materials Project

description: Zr5CdPb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to six equivalent Pb atoms. All Zr–Pb bond lengths are 3.17 Å. In the second Zr site, Zr is bonded to two equivalent Cd and five equivalent Pb atoms to form a mixture of distorted corner, edge, and face-sharing ZrCd2Pb5 pentagonal bipyramids. Both Zr–Cd bond lengths are 2.91 Å. There are three shorter (3.04 Å) and two longer (3.15 Å) Zr–Pb bond lengths. Cd is bonded to six equivalent Zr atoms to form distorted face-sharing CdZr6 octahedra. Pb is bonded in a 9-coordinate geometry to nine Zr atoms.
DOI: 10.17188/1714318
title: Materials Data on Sn2PbSe3 by Materials Project

description: PbSn2Se3 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Pb2+ is bonded to six equivalent Se2- atoms to form PbSe6 octahedra that share corners with six equivalent SnSe6 octahedra, edges with six equivalent PbSe6 octahedra, and edges with six equivalent SnSe6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Pb–Se bond lengths are 3.09 Å. Sn2+ is bonded to six Se2- atoms to form SnSe6 octahedra that share corners with three equivalent PbSe6 octahedra, corners with three equivalent SnSe6 octahedra, edges with three equivalent PbSe6 octahedra, and edges with nine equivalent SnSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are three shorter (3.03 Å) and three longer (3.04 Å) Sn–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Pb2+ and three equivalent Sn2+ atoms to form a mixture of corner and edge-sharing SeSn3Pb3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Se2- site, Se2- is bonded to six equivalent Sn2+ atoms to form a mixture of corner and edge-sharing SeSn6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1714319
title: Materials Data on ZnCu2(NiO4)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: 10.17188/1714321
title: Materials Data on Zn3N by Materials Project

description: Zn3N is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Zn is bonded to eight equivalent Zn and four equivalent N atoms to form distorted ZnZn8N4 cuboctahedra that share corners with twelve equivalent ZnZn8N4 cuboctahedra, edges with eight equivalent NZn12 cuboctahedra, edges with sixteen equivalent ZnZn8N4 cuboctahedra, faces with four equivalent NZn12 cuboctahedra, and faces with fourteen equivalent ZnZn8N4 cuboctahedra. All Zn–Zn bond lengths are 2.63 Å. All Zn–N bond lengths are 2.63 Å. N is bonded to twelve equivalent Zn atoms to form NZn12 cuboctahedra that share corners with twelve equivalent NZn12 cuboctahedra, edges with twenty-four equivalent ZnZn8N4 cuboctahedra, faces with six equivalent NZn12 cuboctahedra, and faces with twelve equivalent ZnZn8N4 cuboctahedra.
DOI: 10.17188/1714323
title: Materials Data on CrCl by Materials Project

description: CrCl is Wurtzite structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Cr is bonded to four equivalent Cl atoms to form corner-sharing CrCl4 tetrahedra. There are one shorter (2.54 Å) and three longer (2.55 Å) Cr–Cl bond lengths. Cl is bonded to four equivalent Cr atoms to form corner-sharing ClCr4 tetrahedra.
DOI: 10.17188/1714324
title: Materials Data on Zr3Sn by Materials Project

description: Zr3Sn is beta Cu3Ti structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded to eight Zr and four equivalent Sn atoms to form distorted ZrZr8Sn4 cuboctahedra that share corners with four equivalent SnZr12 cuboctahedra, corners with ten equivalent ZrZr8Sn4 cuboctahedra, edges with six equivalent ZrZr8Sn4 cuboctahedra, edges with six equivalent SnZr12 cuboctahedra, faces with four equivalent SnZr12 cuboctahedra, and faces with twelve equivalent ZrZr8Sn4 cuboctahedra. There are a spread of Zr–Zr bond distances ranging from 3.06–3.32 Å. There are a spread of Zr–Sn bond distances ranging from 3.15–3.34 Å. In the second Zr site, Zr is bonded in a distorted see-saw-like geometry to eight equivalent Zr and four equivalent Sn atoms. There are two shorter (3.07 Å) and two longer (3.10 Å) Zr–Sn bond lengths. Sn is bonded to twelve Zr atoms to form SnZr12 cuboctahedra that share corners with two equivalent SnZr12 cuboctahedra, corners with eight equivalent ZrZr8Sn4 cuboctahedra, edges with six equivalent SnZr12 cuboctahedra, edges with twelve equivalent ZrZr8Sn4 cuboctahedra, faces with six equivalent SnZr12 cuboctahedra, and faces with eight equivalent ZrZr8Sn4 cuboctahedra.
DOI: 10.17188/1714326
title: Materials Data on CrH36C12S6(ClO2)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: 10.17188/1714327
title: Materials Data on EuTcO3 by Materials Project

description: EuTcO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Eu3+ is bonded to twelve equivalent O2- atoms to form EuO12 cuboctahedra that share corners with twelve equivalent EuO12 cuboctahedra, faces with six equivalent EuO12 cuboctahedra, and faces with eight equivalent TcO6 octahedra. All Eu–O bond lengths are 2.81 Å. Tc3+ is bonded to six equivalent O2- atoms to form TcO6 octahedra that share corners with six equivalent TcO6 octahedra and faces with eight equivalent EuO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tc–O bond lengths are 1.98 Å. O2- is bonded in a distorted linear geometry to four equivalent Eu3+ and two equivalent Tc3+ atoms.
DOI: 10.17188/1714328
title: Materials Data on AcTlRh2 by Materials Project

description: AcRh2Tl 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 eight equivalent Rh atoms. All Ac–Rh bond lengths are 3.05 Å. Rh is bonded in a body-centered cubic geometry to four equivalent Ac and four equivalent Tl atoms. All Rh–Tl bond lengths are 3.05 Å. Tl is bonded in a body-centered cubic geometry to eight equivalent Rh atoms.
DOI: 10.17188/1714329
title: Materials Data on Sr2FeRuO6 by Materials Project

description: Sr2FeRuO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr2+ is bonded to twelve equivalent O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent RuO6 octahedra, and faces with four equivalent FeO6 octahedra. All Sr–O bond lengths are 2.81 Å. Ru5+ is bonded to six equivalent O2- atoms to form RuO6 octahedra that share corners with six equivalent FeO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ru–O bond lengths are 1.97 Å. Fe3+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Fe–O bond lengths are 2.00 Å. O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Ru5+, and one Fe3+ atom.
DOI: 10.17188/1714330
title: Materials Data on CuPt(NCl)4 by Materials Project

description: CuN4PtCl4 crystallizes in the tetragonal P4/mnc space group. The structure is zero-dimensional and consists of two nsc1302 molecules and two platinum(iv) chloride molecules.
DOI: 10.17188/1714332
title: Materials Data on Ta2NiS4 by Materials Project

description: Ta2NiS4 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Ta2NiS4 sheet oriented in the (0, 0, 1) direction. Ta3+ is bonded to six S2- atoms to form distorted TaS6 pentagonal pyramids that share corners with six equivalent NiS6 octahedra, edges with six equivalent TaS6 pentagonal pyramids, and a faceface with one NiS6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Ta–S bond lengths are 2.48 Å. Ni2+ is bonded to six equivalent S2- atoms to form NiS6 octahedra that share corners with twelve equivalent TaS6 pentagonal pyramids, edges with six equivalent NiS6 octahedra, and faces with two equivalent TaS6 pentagonal pyramids. All Ni–S bond lengths are 2.38 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Ta3+ atoms. In the second S2- site, S2- is bonded to three equivalent Ta3+ and three equivalent Ni2+ atoms to form a mixture of distorted edge and corner-sharing STa3Ni3 pentagonal pyramids.
DOI: 10.17188/1714333
title: Materials Data on NaEuTi2O6 by Materials Project

description: NaEuTi2O6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.44–2.70 Å. Eu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.38–2.67 Å. Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–27°. There are a spread of Ti–O bond distances ranging from 1.94–2.02 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Eu3+, and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Eu3+, and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two equivalent Eu3+, and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, one Eu3+, and two equivalent Ti4+ atoms.
DOI: 10.17188/1714334
title: Materials Data on Mn(CoO3)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: 10.17188/1714335
title: Materials Data on Ti(NbSe2)3 by Materials Project

description: Ti(NbSe2)3 is Ilmenite-like structured and crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. Ti4+ is bonded to six equivalent Se2- atoms to form TiSe6 octahedra that share corners with twelve NbSe6 pentagonal pyramids and faces with two equivalent NbSe6 pentagonal pyramids. All Ti–Se bond lengths are 2.59 Å. There are two inequivalent Nb+2.67+ sites. In the first Nb+2.67+ site, Nb+2.67+ is bonded to six equivalent Se2- atoms to form distorted NbSe6 pentagonal pyramids that share corners with six equivalent TiSe6 octahedra and edges with six equivalent NbSe6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 46°. All Nb–Se bond lengths are 2.62 Å. In the second Nb+2.67+ site, Nb+2.67+ is bonded to six equivalent Se2- atoms to form distorted NbSe6 pentagonal pyramids that share corners with three equivalent TiSe6 octahedra, edges with six NbSe6 pentagonal pyramids, and a faceface with one TiSe6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are three shorter (2.62 Å) and three longer (2.64 Å) Nb–Se bond lengths. Se2- is bonded to one Ti4+ and three Nb+2.67+ atoms to form a mixture of distorted edge, corner, and face-sharing SeTiNb3 trigonal pyramids.
DOI: 10.17188/1714336
title: Materials Data on BaSr(SnO3)2 by Materials Project

description: BaSr(SnO3)2 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm 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, corners with eight equivalent SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight equivalent SnO6 octahedra. There are four shorter (2.93 Å) and eight longer (2.97 Å) Ba–O bond lengths. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent SnO6 octahedra. There are eight shorter (2.89 Å) and four longer (2.93 Å) Sr–O bond lengths. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six equivalent SnO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Sn–O bond distances ranging from 2.05–2.10 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Sn4+ atoms to form a mixture of distorted corner and edge-sharing OBa4Sn2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Sn4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Sr2+, and two equivalent Sn4+ atoms.
DOI: 10.17188/1714338
title: Materials Data on TiV3Sn2(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: 10.17188/1714339
title: Materials Data on Nd2Si3Ag by Materials Project

description: Nd2AgSi3 is hexagonal omega structure-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded to two equivalent Ag and ten Si atoms to form a mixture of edge and face-sharing NdSi10Ag2 cuboctahedra. Both Nd–Ag bond lengths are 3.22 Å. There are six shorter (3.16 Å) and four longer (3.25 Å) Nd–Si bond lengths. In the second Nd site, Nd is bonded to four equivalent Ag and eight Si atoms to form a mixture of edge and face-sharing NdSi8Ag4 cuboctahedra. All Nd–Ag bond lengths are 3.28 Å. There are a spread of Nd–Si bond distances ranging from 3.18–3.27 Å. Ag is bonded in a 9-coordinate geometry to six Nd and three Si atoms. There are one shorter (2.46 Å) and two longer (2.48 Å) Ag–Si bond lengths. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six Nd and three Si atoms. There are one shorter (2.35 Å) and two longer (2.40 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to six Nd, two equivalent Ag, and one Si atom. In the third Si site, Si is bonded in a 9-coordinate geometry to six Nd, one Ag, and two equivalent Si atoms.
DOI: 10.17188/1714340
title: Materials Data on Mg(H3Br)2 by Materials Project

description: Mg(H3Br)2 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two Mg(H3Br)2 ribbons oriented in the (0, 1, 0) direction. Mg2+ is bonded in a distorted linear geometry to two equivalent Br1- atoms. Both Mg–Br bond lengths are 2.53 Å. There are two inequivalent H sites. In the first H site, H is bonded in a linear geometry to one H and one Br1- atom. The H–H bond length is 1.02 Å. The H–Br bond length is 2.10 Å. In the second H site, H is bonded in a distorted linear geometry to two equivalent H atoms. Br1- is bonded in a T-shaped geometry to one Mg2+ and two equivalent H atoms.