cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1743302
title: Materials Data on KNaTiSi3(HO5)2 by Materials Project

description: KNaTiSi3(HO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.85–3.41 Å. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.55–2.99 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.94–2.02 Å. There are three 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 TiO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–48°. There is two shorter (1.62 Å) and two longer (1.66 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent TiO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–47°. There is two shorter (1.62 Å) and two longer (1.65 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent TiO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–46°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ti4+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Na1+, one Ti4+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti4+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Na1+, one Ti4+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Na1+, one Ti4+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, one Na1+, one Ti4+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two Si4+ atoms.
DOI: 10.17188/1743303
title: Materials Data on Sr3(TaN2)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: 10.17188/1743304
title: Materials Data on Pu3Np by Materials Project

description: Pu3Np is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Pu sites. In the first Pu site, Pu is bonded to eight Pu and four equivalent Np atoms to form PuPu8Np4 cuboctahedra that share corners with twelve equivalent PuPu8Np4 cuboctahedra, edges with eight equivalent NpPu12 cuboctahedra, edges with sixteen PuPu8Np4 cuboctahedra, faces with four equivalent NpPu12 cuboctahedra, and faces with fourteen PuPu8Np4 cuboctahedra. There are four shorter (3.18 Å) and four longer (3.20 Å) Pu–Pu bond lengths. All Pu–Np bond lengths are 3.18 Å. In the second Pu site, Pu is bonded to eight equivalent Pu and four equivalent Np atoms to form PuPu8Np4 cuboctahedra that share corners with four equivalent PuPu8Np4 cuboctahedra, corners with eight equivalent NpPu12 cuboctahedra, edges with twenty-four PuPu8Np4 cuboctahedra, faces with six equivalent NpPu12 cuboctahedra, and faces with twelve PuPu8Np4 cuboctahedra. All Pu–Np bond lengths are 3.20 Å. Np is bonded to twelve Pu atoms to form NpPu12 cuboctahedra that share corners with four equivalent NpPu12 cuboctahedra, corners with eight equivalent PuPu8Np4 cuboctahedra, edges with eight equivalent NpPu12 cuboctahedra, edges with sixteen equivalent PuPu8Np4 cuboctahedra, faces with four equivalent NpPu12 cuboctahedra, and faces with fourteen PuPu8Np4 cuboctahedra.
DOI: 10.17188/1743305
title: Materials Data on La2CdIr by Materials Project

description: La2IrCd crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two La2IrCd ribbons oriented in the (1, 0, 0) direction. La is bonded in a linear geometry to one Ir and one Cd atom. The La–Ir bond length is 2.43 Å. The La–Cd bond length is 3.30 Å. Ir is bonded in a linear geometry to two equivalent La atoms. Cd is bonded in a linear geometry to two equivalent La atoms.
DOI: 10.17188/1743306
title: Materials Data on Rb2TmCuCl6 by Materials Project

description: Rb2TmCuCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent Cl1- atoms to form RbCl12 cuboctahedra that share corners with twelve equivalent RbCl12 cuboctahedra, faces with six equivalent RbCl12 cuboctahedra, faces with four equivalent TmCl6 octahedra, and faces with four equivalent CuCl6 octahedra. All Rb–Cl bond lengths are 3.66 Å. Tm3+ is bonded to six equivalent Cl1- atoms to form TmCl6 octahedra that share corners with six equivalent CuCl6 octahedra and faces with eight equivalent RbCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tm–Cl bond lengths are 2.60 Å. Cu1+ is bonded to six equivalent Cl1- atoms to form CuCl6 octahedra that share corners with six equivalent TmCl6 octahedra and faces with eight equivalent RbCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Cl bond lengths are 2.57 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Rb1+, one Tm3+, and one Cu1+ atom.
DOI: 10.17188/1743307
title: Materials Data on Ca2InPb by Materials Project

description: Ca2InPb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a body-centered cubic geometry to four equivalent In and four equivalent Pb atoms. All Ca–In bond lengths are 3.38 Å. All Ca–Pb bond lengths are 3.38 Å. In is bonded in a body-centered cubic geometry to eight equivalent Ca atoms. Pb is bonded in a body-centered cubic geometry to eight equivalent Ca atoms.
DOI: 10.17188/1743308
title: Materials Data on UHgO3 by Materials Project

description: UHgO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. U4+ is bonded to six equivalent O2- atoms to form UO6 octahedra that share corners with six equivalent UO6 octahedra and faces with eight equivalent HgO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All U–O bond lengths are 2.14 Å. Hg2+ is bonded to twelve equivalent O2- atoms to form HgO12 cuboctahedra that share corners with twelve equivalent HgO12 cuboctahedra, faces with six equivalent HgO12 cuboctahedra, and faces with eight equivalent UO6 octahedra. All Hg–O bond lengths are 3.03 Å. O2- is bonded in a linear geometry to two equivalent U4+ and four equivalent Hg2+ atoms.
DOI: 10.17188/1743309
title: Materials Data on V2O5 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: 10.5517/ccdc.csd.cc21cxt5
title: CCDC 1888297: Experimental Crystal Structure Determination

description: Related Article: Xianwen Long, Hai Wu, Yiming Ding, Chunlei Qu, Jun Deng|2021|Cell Press: Chem|7|212|doi:10.1016/j.chempr.2020.11.010
DOI: 10.17188/1743313
title: Materials Data on Sm4In20Ni11 by Materials Project

description: Sm4Ni11In20 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 8-coordinate geometry to four Ni and eleven In atoms. There are two shorter (3.15 Å) and two longer (3.34 Å) Sm–Ni bond lengths. There are a spread of Sm–In bond distances ranging from 3.16–3.77 Å. In the second Sm site, Sm is bonded in a 8-coordinate geometry to four Ni and eleven In atoms. There are two shorter (3.18 Å) and two longer (3.40 Å) Sm–Ni bond lengths. There are a spread of Sm–In bond distances ranging from 3.17–3.82 Å. There are six inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Sm and seven In atoms. There are a spread of Ni–In bond distances ranging from 2.63–2.78 Å. In the second Ni site, Ni is bonded to four equivalent Ni and eight In atoms to form face-sharing NiIn8Ni4 cuboctahedra. All Ni–Ni bond lengths are 2.58 Å. There are a spread of Ni–In bond distances ranging from 2.69–3.06 Å. In the third Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Ni and seven In atoms. There are a spread of Ni–In bond distances ranging from 2.63–2.80 Å. In the fourth Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Sm and eight In atoms. There are a spread of Ni–In bond distances ranging from 2.64–3.07 Å. In the fifth Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Sm and seven In atoms. There are a spread of Ni–In bond distances ranging from 2.63–2.77 Å. In the sixth Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Sm and seven In atoms. There are a spread of Ni–In bond distances ranging from 2.70–2.78 Å. There are ten inequivalent In sites. In the first In site, In is bonded in a 3-coordinate geometry to one Sm, four Ni, and six In atoms. There are a spread of In–In bond distances ranging from 2.94–3.21 Å. In the second In site, In is bonded in a 5-coordinate geometry to two Sm, five Ni, and two In atoms. The In–In bond length is 3.14 Å. In the third In site, In is bonded in a 5-coordinate geometry to two Sm and five Ni atoms. In the fourth In site, In is bonded in a 12-coordinate geometry to three equivalent Sm, four Ni, and five In atoms. There are two shorter (3.04 Å) and two longer (3.09 Å) In–In bond lengths. In the fifth In site, In is bonded in a 5-coordinate geometry to three Sm and three Ni atoms. In the sixth In site, In is bonded in a 12-coordinate geometry to three equivalent Sm and three equivalent Ni atoms. In the seventh In site, In is bonded in a 12-coordinate geometry to two equivalent Sm and four Ni atoms. In the eighth In site, In is bonded in a 4-coordinate geometry to one Sm, four Ni, and five In atoms. The In–In bond length is 3.17 Å. In the ninth In site, In is bonded in a 12-coordinate geometry to two equivalent Sm and four Ni atoms. In the tenth In site, In is bonded in a 12-coordinate geometry to three Sm, four Ni, and three In atoms.
DOI: 10.17188/1743314
title: Materials Data on Li2MnCoO4 by Materials Project

description: Li2MnCoO4 is Caswellsilverite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Li–O bond distances ranging from 2.12–2.26 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent CoO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Li–O bond distances ranging from 2.13–2.24 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent MnO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Li–O bond distances ranging from 2.12–2.17 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Mn–O bond distances ranging from 1.92–2.25 Å. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Co–O bond distances ranging from 1.92–2.18 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three equivalent Co4+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second O2- site, O2- is bonded to three Li1+ and three equivalent Mn2+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the third O2- site, O2- is bonded to three Li1+, one Mn2+, and two equivalent Co4+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fourth O2- site, O2- is bonded to three Li1+, two equivalent Mn2+, and one Co4+ atom to form a mixture of edge and corner-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–2°.
DOI: 10.17188/1743315
title: Materials Data on DyIn2Ni by Materials Project

description: DyNiIn2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Dy is bonded in a 1-coordinate geometry to three equivalent Ni and ten equivalent In atoms. There are one shorter (2.97 Å) and two longer (3.11 Å) Dy–Ni bond lengths. There are a spread of Dy–In bond distances ranging from 3.22–3.42 Å. Ni is bonded in a 9-coordinate geometry to three equivalent Dy and six equivalent In atoms. There are two shorter (2.67 Å) and four longer (2.73 Å) Ni–In bond lengths. In is bonded in a 12-coordinate geometry to five equivalent Dy, three equivalent Ni, and four equivalent In atoms. There are a spread of In–In bond distances ranging from 3.00–3.17 Å.
DOI: 10.17188/1743316
title: Materials Data on Eu2MgS4 by Materials Project

description: MgEu2S4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent S2- atoms to form MgS4 tetrahedra that share corners with twelve equivalent EuS6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Mg–S bond lengths are 2.52 Å. Eu3+ is bonded to six equivalent S2- atoms to form EuS6 octahedra that share corners with six equivalent MgS4 tetrahedra and edges with six equivalent EuS6 octahedra. All Eu–S bond lengths are 2.83 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three equivalent Eu3+ atoms.
DOI: 10.17188/1743317
title: Materials Data on Ho2MgSe4 by Materials Project

description: MgHo2Se4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to five Se2- atoms to form MgSe5 square pyramids that share corners with four HoSe6 octahedra, edges with four HoSe6 octahedra, and edges with four equivalent MgSe5 square pyramids. The corner-sharing octahedra tilt angles range from 3–4°. There are a spread of Mg–Se bond distances ranging from 2.67–2.76 Å. There are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six Se2- atoms to form HoSe6 octahedra that share corners with three equivalent HoSe6 octahedra, corners with two equivalent MgSe5 square pyramids, edges with six HoSe6 octahedra, and an edgeedge with one MgSe5 square pyramid. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Ho–Se bond distances ranging from 2.82–2.94 Å. In the second Ho3+ site, Ho3+ is bonded to six Se2- atoms to form HoSe6 octahedra that share corners with three equivalent HoSe6 octahedra, corners with two equivalent MgSe5 square pyramids, edges with four HoSe6 octahedra, and edges with three equivalent MgSe5 square pyramids. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Ho–Se bond distances ranging from 2.76–2.95 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Mg2+ and two equivalent Ho3+ atoms to form a mixture of edge and corner-sharing SeHo2Mg3 square pyramids. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Ho3+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ho3+ atoms. In the fourth Se2- site, Se2- is bonded to two equivalent Mg2+ and three Ho3+ atoms to form SeHo3Mg2 square pyramids that share corners with two equivalent SeHo2Mg3 square pyramids and edges with five SeHo3Mg2 square pyramids.
DOI: 10.17188/1743318
title: Materials Data on NiS2 by Materials Project

description: NiS2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two NiS2 sheets oriented in the (0, 0, 1) direction. Ni4+ is bonded in a body-centered cubic geometry to eight equivalent S2- atoms. All Ni–S bond lengths are 2.46 Å. S2- is bonded in a 5-coordinate geometry to four equivalent Ni4+ and one S2- atom. The S–S bond length is 2.13 Å.
DOI: 10.5517/ccdc.csd.cc26lx91
title: CCDC 2043963: Experimental Crystal Structure Determination

description: Related Article: Hai-Ning Zhang, Yue-Jian Lin, Guo-Xin Jin|2020|J.Am.Chem.Soc.|143|1119|doi:10.1021/jacs.0c11925
DOI: 10.17188/1743320
title: Materials Data on Mg2Ag by Materials Project

description: Mg2Ag crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two Mg2Ag sheets oriented in the (0, 1, 0) direction. Mg is bonded in a 4-coordinate geometry to four equivalent Ag atoms. There are a spread of Mg–Ag bond distances ranging from 2.87–2.92 Å. Ag is bonded in a body-centered cubic geometry to eight equivalent Mg atoms.
DOI: 10.17188/1743321
title: Materials Data on BaTiFe2(SiO5)2 by Materials Project

description: BaTiFe2(SiO5)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–2.86 Å. Ti4+ is bonded to five O2- atoms to form TiO5 square pyramids that share corners with four equivalent SiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.73–1.95 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent SiO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.08–2.18 Å. In the second Fe3+ site, Fe3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.90–2.02 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent TiO5 square pyramids, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Fe3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Fe3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one Ti4+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one Ti4+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Fe3+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Ti4+ atom.
DOI: 10.17188/1743323
title: Materials Data on Ta4Fe4Si7 by Materials Project

description: Ta4Fe4Si7 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ta3+ sites. In the first Ta3+ site, Ta3+ is bonded to seven Si+2.86- atoms to form a mixture of face, edge, and corner-sharing TaSi7 pentagonal bipyramids. There are a spread of Ta–Si bond distances ranging from 2.66–2.83 Å. In the second Ta3+ site, Ta3+ is bonded to seven Si+2.86- atoms to form a mixture of face, edge, and corner-sharing TaSi7 pentagonal bipyramids. There are a spread of Ta–Si bond distances ranging from 2.63–2.83 Å. Fe2+ is bonded in a 6-coordinate geometry to six Si+2.86- atoms. There are a spread of Fe–Si bond distances ranging from 2.29–2.37 Å. There are four inequivalent Si+2.86- sites. In the first Si+2.86- site, Si+2.86- is bonded in a 9-coordinate geometry to five Ta3+ and four equivalent Fe2+ atoms. In the second Si+2.86- site, Si+2.86- is bonded in a 12-coordinate geometry to four Ta3+ and four equivalent Fe2+ atoms. In the third Si+2.86- site, Si+2.86- is bonded in a 6-coordinate geometry to one Ta3+, four equivalent Fe2+, and one Si+2.86- atom. The Si–Si bond length is 2.36 Å. In the fourth Si+2.86- site, Si+2.86- is bonded in a 10-coordinate geometry to eight Ta3+ and two equivalent Si+2.86- atoms. There are one shorter (2.50 Å) and one longer (2.51 Å) Si–Si bond lengths.
DOI: 10.17188/1743324
title: Materials Data on TiVP by Materials Project

description: TiVP crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ti is bonded in a 5-coordinate geometry to five equivalent P atoms. There are a spread of Ti–P bond distances ranging from 2.53–2.72 Å. V is bonded in a 4-coordinate geometry to four equivalent P atoms. There are a spread of V–P bond distances ranging from 2.38–2.49 Å. P is bonded in a 9-coordinate geometry to five equivalent Ti and four equivalent V atoms.