cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1680109
title: Materials Data on NbB4Mo3 by Materials Project

description: NbMo3B4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Nb5+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of Nb–B bond distances ranging from 2.37–2.53 Å. There are two inequivalent Mo+2.33+ sites. In the first Mo+2.33+ site, Mo+2.33+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of Mo–B bond distances ranging from 2.34–2.54 Å. In the second Mo+2.33+ site, Mo+2.33+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of Mo–B bond distances ranging from 2.33–2.56 Å. There are three inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to three equivalent Nb5+, four equivalent Mo+2.33+, and two equivalent B3- atoms. Both B–B bond lengths are 1.87 Å. In the second B3- site, B3- is bonded in a 9-coordinate geometry to seven Mo+2.33+ and two equivalent B3- atoms. Both B–B bond lengths are 1.84 Å. In the third B3- site, B3- is bonded in a 9-coordinate geometry to two equivalent Nb5+, five Mo+2.33+, and two B3- atoms.
DOI: 10.17188/1680110
title: Materials Data on Li2MgMn3O8 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: 10.17188/1680111
title: Materials Data on Rb2NaInBr6 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: 10.17188/1680112
title: Materials Data on Li3TaF6 by Materials Project

description: Li3TaF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to twelve equivalent F1- atoms to form distorted LiF12 cuboctahedra that share corners with twelve equivalent LiF12 cuboctahedra, faces with six equivalent LiF12 cuboctahedra, faces with four equivalent LiF6 octahedra, and faces with four equivalent TaF6 octahedra. All Li–F bond lengths are 2.85 Å. In the second Li1+ site, Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with six equivalent TaF6 octahedra and faces with eight equivalent LiF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–F bond lengths are 1.98 Å. Ta3+ is bonded to six equivalent F1- atoms to form TaF6 octahedra that share corners with six equivalent LiF6 octahedra and faces with eight equivalent LiF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–F bond lengths are 2.06 Å. F1- is bonded in a linear geometry to five Li1+ and one Ta3+ atom.
DOI: 10.17188/1680113
title: Materials Data on CuO by Materials Project

description: CuO crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.97 Å. O2- is bonded in a square co-planar geometry to four equivalent Cu2+ atoms.
DOI: 10.17188/1680114
title: Materials Data on TiS2 by Materials Project

description: TiS2 is trigonal omega-like structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of three TiS2 sheets oriented in the (0, 0, 1) direction. Ti4+ is bonded to six equivalent S2- atoms to form edge-sharing TiS6 octahedra. All Ti–S bond lengths are 2.43 Å. S2- is bonded in a distorted T-shaped geometry to three equivalent Ti4+ atoms.
DOI: 10.17188/1680115
title: Materials Data on Ti7(Fe3O8)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: 10.17188/1680116
title: Materials Data on Co3(PO4)4 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: 10.17188/1680117
title: Materials Data on Co2PS3 by Materials Project

description: Co2PS3 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Co+1.50+ sites. In the first Co+1.50+ site, Co+1.50+ is bonded to five S2- atoms to form corner-sharing CoS5 square pyramids. There are a spread of Co–S bond distances ranging from 2.29–2.31 Å. In the second Co+1.50+ site, Co+1.50+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Co–S bond distances ranging from 2.25–2.31 Å. P3+ is bonded in a single-bond geometry to one S2- atom. The P–S bond length is 2.16 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three Co+1.50+ and one S2- atom. The S–S bond length is 2.16 Å. In the second S2- site, S2- is bonded to three Co+1.50+ and one P3+ atom to form corner-sharing SCo3P tetrahedra. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Co+1.50+ and one S2- atom.
DOI: 10.17188/1680118
title: Materials Data on VNiGe by Materials Project

description: VNiGe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. V is bonded in a 5-coordinate geometry to six equivalent Ni and five equivalent Ge atoms. There are a spread of V–Ni bond distances ranging from 2.74–2.84 Å. There are three shorter (2.55 Å) and two longer (2.64 Å) V–Ge bond lengths. Ni is bonded in a 12-coordinate geometry to six equivalent V, two equivalent Ni, and four equivalent Ge atoms. Both Ni–Ni bond lengths are 2.67 Å. There are three shorter (2.33 Å) and one longer (2.37 Å) Ni–Ge bond lengths. Ge is bonded in a 9-coordinate geometry to five equivalent V and four equivalent Ni atoms.
DOI: 10.17188/1680119
title: Materials Data on NdBr2 by Materials Project

description: NdBr2 is trigonal omega-like structured and crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two NdBr2 sheets oriented in the (0, 0, 1) direction. Nd2+ is bonded to six Br1- atoms to form edge-sharing NdBr6 octahedra. There are a spread of Nd–Br bond distances ranging from 2.98–3.00 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted T-shaped geometry to three equivalent Nd2+ atoms. In the second Br1- site, Br1- is bonded in a distorted T-shaped geometry to three equivalent Nd2+ atoms.
DOI: 10.17188/1680120
title: Materials Data on Li2V3CrO8 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: 10.17188/1680121
title: Materials Data on V3OF11 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: 10.17188/1680122
title: Materials Data on Rb2ZnI4 by Materials Project

description: Rb2ZnI4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Rb–I bond distances ranging from 3.69–4.31 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Rb–I bond distances ranging from 3.83–4.40 Å. Zn2+ is bonded in a tetrahedral geometry to four I1- atoms. There are a spread of Zn–I bond distances ranging from 2.64–2.66 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometry to four Rb1+ and one Zn2+ atom. In the second I1- site, I1- is bonded in a 1-coordinate geometry to four Rb1+ and one Zn2+ atom. In the third I1- site, I1- is bonded in a 1-coordinate geometry to four Rb1+ and one Zn2+ atom. In the fourth I1- site, I1- is bonded in a 1-coordinate geometry to four Rb1+ and one Zn2+ atom.
DOI: 10.17188/1680123
title: Materials Data on Pu3Th by Materials Project

description: Pu3Th is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Pu sites. In the first Pu site, Pu is bonded to eight Pu and four equivalent Th atoms to form PuPu8Th4 cuboctahedra that share corners with four equivalent ThPu12 cuboctahedra, corners with fourteen PuPu8Th4 cuboctahedra, edges with six equivalent ThPu12 cuboctahedra, edges with twelve PuPu8Th4 cuboctahedra, faces with four equivalent ThPu12 cuboctahedra, and faces with sixteen PuPu8Th4 cuboctahedra. There are a spread of Pu–Pu bond distances ranging from 3.35–3.51 Å. There are two shorter (3.39 Å) and two longer (3.45 Å) Pu–Th bond lengths. In the second Pu site, Pu is bonded to eight Pu and four equivalent Th atoms to form PuPu8Th4 cuboctahedra that share corners with four equivalent ThPu12 cuboctahedra, corners with fourteen PuPu8Th4 cuboctahedra, edges with six equivalent ThPu12 cuboctahedra, edges with twelve PuPu8Th4 cuboctahedra, faces with four equivalent ThPu12 cuboctahedra, and faces with sixteen PuPu8Th4 cuboctahedra. There are a spread of Pu–Pu bond distances ranging from 3.35–3.51 Å. There are two shorter (3.39 Å) and two longer (3.45 Å) Pu–Th bond lengths. In the third Pu site, Pu is bonded to eight Pu and four equivalent Th atoms to form PuPu8Th4 cuboctahedra that share corners with four equivalent ThPu12 cuboctahedra, corners with fourteen PuPu8Th4 cuboctahedra, edges with six equivalent ThPu12 cuboctahedra, edges with twelve PuPu8Th4 cuboctahedra, faces with four equivalent ThPu12 cuboctahedra, and faces with sixteen PuPu8Th4 cuboctahedra. There are one shorter (3.38 Å) and one longer (3.51 Å) Pu–Pu bond lengths. There are two shorter (3.39 Å) and two longer (3.45 Å) Pu–Th bond lengths. Th is bonded to twelve Pu atoms to form ThPu12 cuboctahedra that share corners with six equivalent ThPu12 cuboctahedra, corners with twelve PuPu8Th4 cuboctahedra, edges with eighteen PuPu8Th4 cuboctahedra, faces with eight equivalent ThPu12 cuboctahedra, and faces with twelve PuPu8Th4 cuboctahedra.
DOI: 10.17188/1680125
title: Materials Data on Nd2Ti12(CuO4)9 by Materials Project

description: Nd2Ti12(CuO4)9 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Nd3+ is bonded to twelve O2- atoms to form NdO12 cuboctahedra that share faces with eight TiO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.58–2.61 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with two equivalent NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 38–40°. All Ti–O bond lengths are 1.98 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and a faceface with one NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 38–43°. There are a spread of Ti–O bond distances ranging from 1.89–2.09 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with two equivalent NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 39–40°. There is three shorter (1.95 Å) and three longer (2.01 Å) Ti–O bond length. In the fourth Ti4+ site, Ti4+ is bonded to six equivalent O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 41°. All Ti–O bond lengths are 1.98 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.97 Å. In the second Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.99 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ti4+ and one Cu2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Nd3+, two Ti4+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Nd3+, two Ti4+, and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Nd3+, two Ti4+, and one Cu2+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti4+ and one Cu2+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Nd3+, two Ti4+, and one Cu2+ atom.
DOI: 10.17188/1680126
title: Materials Data on LuUB8 by Materials Project

description: ULuB8 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. U3+ is bonded in a 12-coordinate geometry to eighteen B+0.75- atoms. There are a spread of U–B bond distances ranging from 2.69–2.97 Å. Lu3+ is bonded in a 4-coordinate geometry to eighteen B+0.75- atoms. There are a spread of Lu–B bond distances ranging from 2.69–3.05 Å. There are five inequivalent B+0.75- sites. In the first B+0.75- site, B+0.75- is bonded in a 9-coordinate geometry to two equivalent U3+, two equivalent Lu3+, and five B+0.75- atoms. There are a spread of B–B bond distances ranging from 1.68–1.84 Å. In the second B+0.75- site, B+0.75- is bonded in a 9-coordinate geometry to two equivalent U3+, two equivalent Lu3+, and five B+0.75- atoms. There is one shorter (1.69 Å) and two longer (1.75 Å) B–B bond length. In the third B+0.75- site, B+0.75- is bonded in a 1-coordinate geometry to two equivalent U3+, two equivalent Lu3+, and five B+0.75- atoms. The B–B bond length is 1.58 Å. In the fourth B+0.75- site, B+0.75- is bonded in a distorted trigonal planar geometry to four equivalent U3+, two equivalent Lu3+, and three B+0.75- atoms. The B–B bond length is 1.72 Å. In the fifth B+0.75- site, B+0.75- is bonded in a distorted trigonal planar geometry to two equivalent U3+, four equivalent Lu3+, and three B+0.75- atoms. The B–B bond length is 1.75 Å.
DOI: 10.17188/1680127
title: Materials Data on CdPPd5 by Materials Project

description: Pd5CdP crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted square co-planar geometry to eight equivalent Pd and four equivalent Cd atoms. All Pd–Pd bond lengths are 2.91 Å. All Pd–Cd bond lengths are 2.81 Å. In the second Pd site, Pd is bonded in a 4-coordinate geometry to seven Pd, two equivalent Cd, and two equivalent P atoms. All Pd–Pd bond lengths are 2.81 Å. Both Pd–Cd bond lengths are 2.91 Å. Both Pd–P bond lengths are 2.43 Å. Cd is bonded to twelve Pd atoms to form a mixture of corner and face-sharing CdPd12 cuboctahedra. P is bonded in a body-centered cubic geometry to eight equivalent Pd atoms.
DOI: 10.17188/1680128
title: Materials Data on Li2MnP2O7 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: 10.17188/1680129
title: Materials Data on Mn3ZnO10 by Materials Project

description: Mn3ZnO8O2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two hydrogen peroxide molecules and one Mn3ZnO8 framework. In the Mn3ZnO8 framework, there are three inequivalent Mn6+ sites. In the first Mn6+ site, Mn6+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.61–2.00 Å. In the second Mn6+ site, Mn6+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.55–1.90 Å. In the third Mn6+ site, Mn6+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.61–1.92 Å. Zn2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 1.51–2.55 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Mn6+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Mn6+ and one Zn2+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Mn6+ and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Mn6+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Mn6+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Mn6+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn6+ and one Zn2+ atom. In the eighth O2- site, O2- is bonded in a water-like geometry to one Zn2+ and one O2- atom. The O–O bond length is 1.22 Å.
DOI: 10.17188/1680130
title: Materials Data on HoVO4 by Materials Project

description: HoVO4 is Zircon-like structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Ho3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.36 Å) and four longer (2.39 Å) Ho–O bond lengths. V5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All V–O bond lengths are 1.76 Å. O2- is bonded in a 3-coordinate geometry to two equivalent Ho3+ and one V5+ atom.
DOI: 10.17188/1680131
title: Materials Data on MnNiSnRh by Materials Project

description: MnRhNiSn is Tungsten-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mn is bonded in a distorted body-centered cubic geometry to four equivalent Rh, four equivalent Ni, and six equivalent Sn atoms. All Mn–Rh bond lengths are 2.68 Å. All Mn–Ni bond lengths are 2.68 Å. All Mn–Sn bond lengths are 3.10 Å. Rh is bonded in a distorted body-centered cubic geometry to four equivalent Mn, six equivalent Ni, and four equivalent Sn atoms. All Rh–Ni bond lengths are 3.10 Å. All Rh–Sn bond lengths are 2.68 Å. Ni is bonded in a 8-coordinate geometry to four equivalent Mn, six equivalent Rh, and four equivalent Sn atoms. All Ni–Sn bond lengths are 2.68 Å. Sn is bonded in a 8-coordinate geometry to six equivalent Mn, four equivalent Rh, and four equivalent Ni atoms.
DOI: 10.17188/1680132
title: Materials Data on CeSe2 by Materials Project

description: CeSe2 is Fluorite structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Ce4+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are a spread of Ce–Se bond distances ranging from 2.94–3.05 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four equivalent Ce4+ atoms to form a mixture of edge and corner-sharing SeCe4 tetrahedra. In the second Se2- site, Se2- is bonded to four equivalent Ce4+ atoms to form a mixture of edge and corner-sharing SeCe4 tetrahedra.
DOI: 10.17188/1680133
title: Materials Data on Zn2SiH2O5 by Materials Project

description: Zn2SiO3(OH)2 crystallizes in the orthorhombic Pnn2 space group. The structure is three-dimensional and consists of two water molecules and one Zn4Si2O7(OH)2 framework. In the Zn4Si2O7(OH)2 framework, there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent SiO4 tetrahedra and corners with four equivalent ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.95–2.01 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent SiO4 tetrahedra and corners with four equivalent ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.94–1.99 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with six ZnO4 tetrahedra. There is two shorter (1.64 Å) and two longer (1.65 Å) Si–O bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Zn2+ and one H1+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one Si4+ atom.
DOI: 10.17188/1680134
title: Materials Data on V4C3 by Materials Project

description: V4C3 is MAX Phase-derived structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three V4C3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six C4- atoms to form a mixture of corner and edge-sharing VC6 octahedra. The corner-sharing octahedral tilt angles are 0°. All V–C bond lengths are 2.09 Å. In the second V3+ site, V3+ is bonded in a distorted T-shaped geometry to three equivalent C4- atoms. All V–C bond lengths are 1.99 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six V3+ atoms to form a mixture of corner and edge-sharing CV6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second C4- site, C4- is bonded to six equivalent V3+ atoms to form a mixture of corner and edge-sharing CV6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1680135
title: Materials Data on FeBiO3 by Materials Project

description: BiFeO3 crystallizes in the tetragonal P4/mmm space group. The structure is two-dimensional and consists of one iron molecule and one BiO3 sheet oriented in the (0, 0, 1) direction. In the BiO3 sheet, Bi3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Bi–O bond lengths are 2.23 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a square co-planar geometry to four equivalent O2- atoms. All O–O bond lengths are 2.23 Å. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Bi3+ and two equivalent O2- atoms.
DOI: 10.17188/1680136
title: Materials Data on TiFeAs by Materials Project

description: TiFeAs crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ti is bonded in a 5-coordinate geometry to six equivalent Fe and five As atoms. There are two shorter (2.80 Å) and four longer (2.90 Å) Ti–Fe bond lengths. There are one shorter (2.60 Å) and four longer (2.63 Å) Ti–As bond lengths. Fe is bonded in a 4-coordinate geometry to six equivalent Ti and four As atoms. There are two shorter (2.39 Å) and two longer (2.42 Å) Fe–As bond lengths. There are two inequivalent As sites. In the first As site, As is bonded in a 9-coordinate geometry to three equivalent Ti and six equivalent Fe atoms. In the second As site, As is bonded in a 9-coordinate geometry to six equivalent Ti and three equivalent Fe atoms.