cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1716292
title: Materials Data on LaTl(PSe3)2 by Materials Project

description: LaTl(PSe3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of La–Se bond distances ranging from 3.10–3.41 Å. Tl1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.35–3.74 Å. There are two inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.20–2.23 Å. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.19–2.21 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted single-bond geometry to one La3+, two equivalent Tl1+, and one P4+ atom. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent La3+ and one P4+ atom. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to one La3+, two equivalent Tl1+, and one P4+ atom. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to one La3+, two equivalent Tl1+, and one P4+ atom. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent La3+, one Tl1+, and one P4+ atom. In the sixth Se2- site, Se2- is bonded in a 1-coordinate geometry to two equivalent La3+, one Tl1+, and one P4+ atom.
DOI: 10.17188/1716293
title: Materials Data on HfFe2 by Materials Project

description: HfFe2 is Cubic Laves-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 12-coordinate geometry to twelve Fe atoms. There are a spread of Hf–Fe bond distances ranging from 2.87–2.90 Å. In the second Hf site, Hf is bonded in a 12-coordinate geometry to twelve Fe atoms. All Hf–Fe bond lengths are 2.89 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six Hf and six Fe atoms to form a mixture of edge, corner, and face-sharing FeHf6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.47 Å. In the second Fe site, Fe is bonded to six Hf and six Fe atoms to form a mixture of edge, corner, and face-sharing FeHf6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.47 Å. In the third Fe site, Fe is bonded to six Hf and six Fe atoms to form a mixture of edge, corner, and face-sharing FeHf6Fe6 cuboctahedra. There are two shorter (2.44 Å) and two longer (2.49 Å) Fe–Fe bond lengths.
DOI: 10.17188/1716294
title: Materials Data on Sc3(Ni10B3)2 by Materials Project

description: Sc3(Ni10B3)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded to twelve equivalent Ni atoms to form distorted ScNi12 cuboctahedra that share edges with twenty-four equivalent NiScNi6B3 tetrahedra and faces with eight equivalent ScNi16 tetrahedra. All Sc–Ni bond lengths are 2.58 Å. In the second Sc site, Sc is bonded to sixteen Ni atoms to form distorted ScNi16 tetrahedra that share edges with six equivalent ScNi16 tetrahedra, edges with twelve equivalent NiScNi6B3 tetrahedra, faces with four equivalent ScNi12 cuboctahedra, and faces with four equivalent NiScNi6B3 tetrahedra. There are four shorter (2.50 Å) and twelve longer (2.91 Å) Sc–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to one Sc, six equivalent Ni, and three equivalent B atoms to form distorted NiScNi6B3 tetrahedra that share corners with three equivalent NiScNi6B3 tetrahedra, edges with three equivalent ScNi12 cuboctahedra, edges with three equivalent ScNi16 tetrahedra, edges with three equivalent NiScNi6B3 tetrahedra, a faceface with one ScNi16 tetrahedra, and faces with six equivalent NiScNi6B3 tetrahedra. All Ni–Ni bond lengths are 2.65 Å. All Ni–B bond lengths are 2.13 Å. In the second Ni site, Ni is bonded in a 2-coordinate geometry to three Sc, nine Ni, and two equivalent B atoms. There are one shorter (2.36 Å) and four longer (2.58 Å) Ni–Ni bond lengths. Both Ni–B bond lengths are 2.09 Å. B is bonded in a 8-coordinate geometry to eight Ni atoms.
DOI: 10.17188/1716295
title: Materials Data on V2OF5 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: 10.17188/1716296
title: Materials Data on Hf10SiMo3 by Materials Project

description: Hf10Mo3Si crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Hf sites. In the first Hf site, Hf is bonded in a 2-coordinate geometry to three equivalent Mo and one Si atom. There are one shorter (2.90 Å) and two longer (3.18 Å) Hf–Mo bond lengths. The Hf–Si bond length is 2.69 Å. In the second Hf site, Hf is bonded in a 3-coordinate geometry to two equivalent Mo and one Si atom. Both Hf–Mo bond lengths are 2.87 Å. The Hf–Si bond length is 3.09 Å. In the third Hf site, Hf is bonded in a 6-coordinate geometry to six equivalent Mo atoms. All Hf–Mo bond lengths are 2.79 Å. Mo is bonded in a 12-coordinate geometry to ten Hf and two equivalent Mo atoms. Both Mo–Mo bond lengths are 2.98 Å. Si is bonded in a 9-coordinate geometry to nine Hf atoms.
DOI: 10.17188/1716297
title: Materials Data on Na3Ag by Materials Project

description: Na3Ag is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to four equivalent Na and four equivalent Ag atoms to form a mixture of distorted face, edge, and corner-sharing NaNa4Ag4 tetrahedra. All Na–Na bond lengths are 3.29 Å. All Na–Ag bond lengths are 3.29 Å. In the second Na site, Na is bonded in a 8-coordinate geometry to eight equivalent Na and six equivalent Ag atoms. All Na–Ag bond lengths are 3.80 Å. Ag is bonded in a body-centered cubic geometry to fourteen Na atoms.
DOI: 10.17188/1716298
title: Materials Data on Na2MgSi5O12 by Materials Project

description: Na2MgSi5O12 is Esseneite-like structured and crystallizes in the orthorhombic Ibca space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.46 Å. In the second Na1+ site, Na1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.46 Å. Mg2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.17–2.43 Å. There are five inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–43°. There is two shorter (1.64 Å) and two longer (1.66 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to six O2- atoms to form corner-sharing SiO6 octahedra. There are a spread of Si–O bond distances ranging from 1.80–1.83 Å. In the third Si4+ site, Si4+ is bonded to six O2- atoms to form corner-sharing SiO6 octahedra. There is four shorter (1.80 Å) and two longer (1.83 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. All Si–O bond lengths are 1.66 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–44°. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Mg2+, and two Si4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Mg2+, and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Mg2+, and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Mg2+, and two Si4+ atoms.
DOI: 10.17188/1716299
title: Materials Data on Y16Mg3AlNi4 by Materials Project

description: Mg3Y16Ni4Al crystallizes in the trigonal R3m space group. The structure is three-dimensional. Mg is bonded to two equivalent Mg, nine Y, and one Al atom to form distorted MgY9Mg2Al cuboctahedra that share a cornercorner with one AlY9Mg3 cuboctahedra, corners with two equivalent MgY9Mg2Al cuboctahedra, a faceface with one AlY9Mg3 cuboctahedra, and faces with two equivalent MgY9Mg2Al cuboctahedra. Both Mg–Mg bond lengths are 3.05 Å. There are a spread of Mg–Y bond distances ranging from 3.33–3.57 Å. The Mg–Al bond length is 3.06 Å. There are six inequivalent Y sites. In the first Y site, Y is bonded in a 4-coordinate geometry to one Mg, ten Y, two equivalent Ni, and one Al atom. There are a spread of Y–Y bond distances ranging from 3.45–3.66 Å. Both Y–Ni bond lengths are 3.51 Å. The Y–Al bond length is 3.21 Å. In the second Y site, Y is bonded in a 4-coordinate geometry to two equivalent Mg, ten Y, and two Ni atoms. There are a spread of Y–Y bond distances ranging from 3.52–3.64 Å. There are one shorter (3.49 Å) and one longer (3.52 Å) Y–Ni bond lengths. In the third Y site, Y is bonded in a bent 150 degrees geometry to two equivalent Mg, four Y, and two Ni atoms. There are one shorter (2.78 Å) and one longer (2.82 Å) Y–Ni bond lengths. In the fourth Y site, Y is bonded in a distorted bent 150 degrees geometry to one Mg, four Y, two equivalent Ni, and one Al atom. Both Y–Ni bond lengths are 2.83 Å. The Y–Al bond length is 3.51 Å. In the fifth Y site, Y is bonded in a 3-coordinate geometry to three equivalent Mg, three equivalent Y, and three equivalent Ni atoms. All Y–Ni bond lengths are 2.81 Å. In the sixth Y site, Y is bonded in a 3-coordinate geometry to two equivalent Mg, three Y, three Ni, and one Al atom. All Y–Ni bond lengths are 2.82 Å. The Y–Al bond length is 3.46 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 6-coordinate geometry to nine Y atoms. In the second Ni site, Ni is bonded in a 6-coordinate geometry to nine Y atoms. Al is bonded to three equivalent Mg and nine Y atoms to form AlY9Mg3 cuboctahedra that share corners with three equivalent MgY9Mg2Al cuboctahedra and faces with three equivalent MgY9Mg2Al cuboctahedra.
DOI: 10.17188/1716300
title: Materials Data on ZnSn2H12(OF)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: 10.17188/1716301
title: Materials Data on MgCo5N4 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: 10.17188/1716302
title: Materials Data on ZnP2O5 by Materials Project

description: ZnP2O5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Zn2+ is bonded to six O2- atoms to form edge-sharing ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.03–2.18 Å. There are two inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.53 Å) and one longer (1.55 Å) P–O bond length. In the second P4+ site, P4+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both P–O bond lengths are 1.52 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one P4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one P4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P4+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Zn2+ atom.
DOI: 10.17188/1716303
title: Materials Data on Cs2RbNa by Materials Project

description: Cs2RbNa crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Cs2RbNa ribbons oriented in the (0, 1, 0) direction. Cs is bonded in a linear geometry to one Rb and one Na atom. The Cs–Rb bond length is 4.89 Å. The Cs–Na bond length is 4.15 Å. Rb is bonded in a linear geometry to two equivalent Cs atoms. Na is bonded in a linear geometry to two equivalent Cs atoms.
DOI: 10.17188/1716304
title: Materials Data on CoPt by Materials Project

description: CoPt crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a hexagonal planar geometry to six equivalent Pt2- atoms. All Co–Pt bond lengths are 2.66 Å. In the second Co2+ site, Co2+ is bonded in a hexagonal planar geometry to six Pt2- atoms. All Co–Pt bond lengths are 2.66 Å. In the third Co2+ site, Co2+ is bonded in a hexagonal planar geometry to six Pt2- atoms. All Co–Pt bond lengths are 2.66 Å. There are two inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded to six Co2+ and six equivalent Pt2- atoms to form a mixture of distorted face, edge, and corner-sharing PtCo6Pt6 cuboctahedra. All Pt–Pt bond lengths are 2.71 Å. In the second Pt2- site, Pt2- is bonded to six Co2+ and ten equivalent Pt2- atoms to form distorted PtCo6Pt10 cuboctahedra that share corners with twelve PtCo6Pt6 cuboctahedra, edges with sixteen PtCo6Pt6 cuboctahedra, and faces with sixteen equivalent PtCo6Pt10 cuboctahedra. There are a spread of Pt–Pt bond distances ranging from 2.71–5.42 Å.
DOI: 10.17188/1716305
title: Materials Data on V3(OF3)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: 10.17188/1716306
title: Materials Data on Pr2CuSi3Rh2 by Materials Project

description: Pr2Rh2CuSi3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 10-coordinate geometry to four Rh and ten Si atoms. There are two shorter (3.17 Å) and two longer (3.21 Å) Pr–Rh bond lengths. There are a spread of Pr–Si bond distances ranging from 3.17–3.24 Å. In the second Pr site, Pr is bonded in a 12-coordinate geometry to four Rh, four equivalent Cu, and six Si atoms. There are two shorter (3.29 Å) and two longer (3.34 Å) Pr–Rh bond lengths. All Pr–Cu bond lengths are 3.14 Å. There are four shorter (3.20 Å) and two longer (3.24 Å) Pr–Si bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 4-coordinate geometry to four Pr, two equivalent Cu, and two equivalent Si atoms. Both Rh–Cu bond lengths are 2.60 Å. Both Rh–Si bond lengths are 2.32 Å. In the second Rh site, Rh is bonded in a 4-coordinate geometry to four Pr, two equivalent Cu, and two equivalent Si atoms. Both Rh–Cu bond lengths are 2.56 Å. Both Rh–Si bond lengths are 2.37 Å. Cu is bonded in a 9-coordinate geometry to four equivalent Pr, four Rh, and one Si atom. The Cu–Si bond length is 2.28 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 4-coordinate geometry to four equivalent Pr, four Rh, and one Si atom. The Si–Si bond length is 2.50 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to six Pr, one Cu, and two equivalent Si atoms. Both Si–Si bond lengths are 2.40 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to six Pr and three Si atoms.
DOI: 10.17188/1716308
title: Materials Data on Cu(SbO3)2 by Materials Project

description: CuSb2O6 is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with eight equivalent SbO6 octahedra and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Cu–O bond distances ranging from 2.02–2.14 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four equivalent CuO6 octahedra, corners with four equivalent SbO6 octahedra, an edgeedge with one CuO6 octahedra, and an edgeedge with one SbO6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Sb–O bond distances ranging from 1.99–2.04 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two equivalent Sb5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Cu2+ and two equivalent Sb5+ atoms.
DOI: 10.17188/1716309
title: Materials Data on Ba4PrNd(Cu3O7)2 by Materials Project

description: Ba4NdPr(Cu3O7)2 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.03 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.02 Å. Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.47 Å) and four longer (2.49 Å) Nd–O bond lengths. Pr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.49 Å) and four longer (2.51 Å) Pr–O bond lengths. There are three inequivalent Cu+2.17+ sites. In the first Cu+2.17+ site, Cu+2.17+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.97–2.24 Å. In the second Cu+2.17+ site, Cu+2.17+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.97–2.23 Å. In the third Cu+2.17+ site, Cu+2.17+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.88 Å) and two longer (1.98 Å) Cu–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Cu+2.17+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Pr4+, and two equivalent Cu+2.17+ atoms. In the third O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.17+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the fourth O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.17+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the fifth O2- site, O2- is bonded to four Ba2+ and two equivalent Cu+2.17+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Cu+2.17+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Pr4+, and two equivalent Cu+2.17+ atoms.
DOI: 10.17188/1716310
title: Materials Data on Rb2HgSbBr6 by Materials Project

description: Rb2HgSbBr6 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 Br1- atoms to form RbBr12 cuboctahedra that share corners with twelve equivalent RbBr12 cuboctahedra, faces with six equivalent RbBr12 cuboctahedra, faces with four equivalent HgBr6 octahedra, and faces with four equivalent SbBr6 octahedra. All Rb–Br bond lengths are 4.09 Å. Hg1+ is bonded to six equivalent Br1- atoms to form HgBr6 octahedra that share corners with six equivalent SbBr6 octahedra and faces with eight equivalent RbBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–Br bond lengths are 2.98 Å. Sb3+ is bonded to six equivalent Br1- atoms to form SbBr6 octahedra that share corners with six equivalent HgBr6 octahedra and faces with eight equivalent RbBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sb–Br bond lengths are 2.81 Å. Br1- is bonded in a distorted linear geometry to four equivalent Rb1+, one Hg1+, and one Sb3+ atom.
DOI: 10.17188/1716311
title: Materials Data on TbYNi4(B2C)2 by Materials Project

description: TbYNi4(B2C)2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Tb3+ is bonded in a square co-planar geometry to four equivalent C4- atoms. All Tb–C bond lengths are 2.50 Å. Y3+ is bonded in a square co-planar geometry to four equivalent C4- atoms. All Y–C bond lengths are 2.50 Å. Ni2+ is bonded to four B+1.50- atoms to form NiB4 tetrahedra that share corners with four CTb4B2 octahedra, corners with four equivalent NiB4 tetrahedra, and edges with four equivalent NiB4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. All Ni–B bond lengths are 2.10 Å. There are two inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a distorted single-bond geometry to four equivalent Ni2+ and one C4- atom. The B–C bond length is 1.49 Å. In the second B+1.50- site, B+1.50- is bonded in a distorted single-bond geometry to four equivalent Ni2+ and one C4- atom. The B–C bond length is 1.49 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to four equivalent Y3+ and two equivalent B+1.50- atoms to form distorted CY4B2 octahedra that share corners with four equivalent CY4B2 octahedra, corners with eight equivalent NiB4 tetrahedra, and edges with four equivalent CY4B2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second C4- site, C4- is bonded to four equivalent Tb3+ and two equivalent B+1.50- atoms to form distorted CTb4B2 octahedra that share corners with four equivalent CTb4B2 octahedra, corners with eight equivalent NiB4 tetrahedra, and edges with four equivalent CTb4B2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1716312
title: Materials Data on TiVO4 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