cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1207121
title: Materials Data on PrOF by Materials Project

description: PrOF is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Pr3+ is bonded in a body-centered cubic geometry to four equivalent O2- and four equivalent F1- atoms. All Pr–O bond lengths are 2.47 Å. All Pr–F bond lengths are 2.47 Å. O2- is bonded to four equivalent Pr3+ atoms to form OPr4 tetrahedra that share corners with four equivalent FPr4 tetrahedra, corners with twelve equivalent OPr4 tetrahedra, and edges with six equivalent FPr4 tetrahedra. F1- is bonded to four equivalent Pr3+ atoms to form FPr4 tetrahedra that share corners with four equivalent OPr4 tetrahedra, corners with twelve equivalent FPr4 tetrahedra, and edges with six equivalent OPr4 tetrahedra.
DOI: 10.17188/1207122
title: Materials Data on Th(CoGe)2 by Materials Project

description: ThCo2Ge2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Th is bonded in a 8-coordinate geometry to eight equivalent Co and eight equivalent Ge atoms. All Th–Co bond lengths are 3.21 Å. All Th–Ge bond lengths are 3.22 Å. Co is bonded in a 4-coordinate geometry to four equivalent Th and four equivalent Ge atoms. All Co–Ge bond lengths are 2.37 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Th, four equivalent Co, and one Ge atom. The Ge–Ge bond length is 2.63 Å.
DOI: 10.17188/1207123
title: Materials Data on ScUS2 by Materials Project

description: UScS2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. U is bonded to six S atoms to form US6 octahedra that share corners with two equivalent ScS6 octahedra, corners with four equivalent US6 octahedra, edges with four equivalent US6 octahedra, and edges with eight equivalent ScS6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are four shorter (2.67 Å) and two longer (2.72 Å) U–S bond lengths. Sc is bonded to six S atoms to form ScS6 octahedra that share corners with two equivalent US6 octahedra, corners with four equivalent ScS6 octahedra, edges with four equivalent ScS6 octahedra, and edges with eight equivalent US6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.61 Å) and four longer (2.67 Å) Sc–S bond lengths. There are four inequivalent S sites. In the first S site, S is bonded to three equivalent U and three equivalent Sc atoms to form a mixture of edge and corner-sharing SSc3U3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second S site, S is bonded to three equivalent U and three equivalent Sc atoms to form a mixture of edge and corner-sharing SSc3U3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are one shorter (2.61 Å) and two longer (2.67 Å) S–Sc bond lengths. In the third S site, S is bonded to three equivalent U and three equivalent Sc atoms to form a mixture of edge and corner-sharing SSc3U3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are one shorter (2.61 Å) and two longer (2.67 Å) S–Sc bond lengths. In the fourth S site, S is bonded to three equivalent U and three equivalent Sc atoms to form a mixture of edge and corner-sharing SSc3U3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.
DOI: 10.17188/1207124
title: Materials Data on SiPN3 by Materials Project

description: SiPN3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two equivalent SiN4 tetrahedra and corners with five PN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.65–1.78 Å. In the second Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two equivalent SiN4 tetrahedra and corners with five PN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.65–1.79 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four N3- atoms to form PN4 tetrahedra that share corners with two equivalent PN4 tetrahedra and corners with five SiN4 tetrahedra. There are a spread of P–N bond distances ranging from 1.54–1.72 Å. In the second P5+ site, P5+ is bonded to four N3- atoms to form PN4 tetrahedra that share corners with two equivalent PN4 tetrahedra and corners with five SiN4 tetrahedra. There are a spread of P–N bond distances ranging from 1.54–1.72 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to two Si4+ and one P5+ atom. In the second N3- site, N3- is bonded in a trigonal planar geometry to one Si4+ and two P5+ atoms. In the third N3- site, N3- is bonded in a bent 150 degrees geometry to one Si4+ and one P5+ atom. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to one Si4+ and two P5+ atoms. In the fifth N3- site, N3- is bonded in a trigonal planar geometry to two Si4+ and one P5+ atom. In the sixth N3- site, N3- is bonded in a bent 150 degrees geometry to one Si4+ and one P5+ atom.
DOI: 10.17188/1207125
title: Materials Data on MnSiN2 by Materials Project

description: MnSiN2 is beta beryllia-derived structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Mn2+ is bonded to four N3- atoms to form MnN4 tetrahedra that share corners with four equivalent MnN4 tetrahedra and corners with eight equivalent SiN4 tetrahedra. There are a spread of Mn–N bond distances ranging from 2.13–2.16 Å. Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with four equivalent SiN4 tetrahedra and corners with eight equivalent MnN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.75–1.77 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent Mn2+ and two equivalent Si4+ atoms to form distorted corner-sharing NMn2Si2 tetrahedra. In the second N3- site, N3- is bonded to two equivalent Mn2+ and two equivalent Si4+ atoms to form distorted corner-sharing NMn2Si2 tetrahedra.
DOI: 10.17188/1207126
title: Materials Data on PNO by Materials Project

description: PON1 is Anatase-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. P5+ is bonded to two equivalent N3- and two equivalent O2- atoms to form corner-sharing PN2O2 tetrahedra. Both P–N bond lengths are 1.57 Å. Both P–O bond lengths are 1.62 Å. N3- is bonded in a distorted bent 150 degrees geometry to two equivalent P5+ atoms. O2- is bonded in a distorted bent 150 degrees geometry to two equivalent P5+ atoms.
DOI: 10.17188/1207127
title: Materials Data on Co2TcO4 by Materials Project

description: TcCo2O4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Tc4+ is bonded to six O2- atoms to form TcO6 octahedra that share corners with six equivalent CoO4 tetrahedra, edges with two equivalent TcO6 octahedra, and edges with four equivalent CoO6 octahedra. There are two shorter (2.02 Å) and four longer (2.07 Å) Tc–O bond lengths. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with six equivalent TcO6 octahedra and corners with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 53–63°. There is two shorter (1.97 Å) and two longer (1.99 Å) Co–O bond length. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent CoO4 tetrahedra, edges with two equivalent CoO6 octahedra, and edges with four equivalent TcO6 octahedra. There are four shorter (2.06 Å) and two longer (2.22 Å) Co–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Tc4+ and two Co2+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Tc4+ and three Co2+ atoms.
DOI: 10.17188/1207128
title: Materials Data on LuAgSn by Materials Project

description: LuAgSn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Lu is bonded in a 11-coordinate geometry to six equivalent Ag and five Sn atoms. There are two shorter (3.24 Å) and four longer (3.54 Å) Lu–Ag bond lengths. There are four shorter (3.11 Å) and one longer (3.17 Å) Lu–Sn bond lengths. Ag is bonded to six equivalent Lu, two equivalent Ag, and four Sn atoms to form a mixture of distorted corner, edge, and face-sharing AgLu6Ag2Sn4 cuboctahedra. Both Ag–Ag bond lengths are 3.13 Å. There are two shorter (2.81 Å) and two longer (2.87 Å) Ag–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to six equivalent Lu and three equivalent Ag atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to three equivalent Lu and six equivalent Ag atoms.
DOI: 10.17188/1207129
title: Materials Data on Li3NbO4 by Materials Project

description: Li3NbO4 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with four NbO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are four shorter (2.09 Å) and two longer (2.15 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent LiO6 octahedra, edges with four equivalent NbO6 octahedra, and edges with eight equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.08 Å) and two longer (2.36 Å) Li–O bond lengths. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent NbO6 octahedra, and edges with twelve LiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.94 Å) and four longer (2.08 Å) Nb–O bond lengths. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent NbO6 octahedra, and edges with twelve LiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.94 Å) and four longer (2.08 Å) Nb–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to five Li1+ and one Nb5+ atom to form a mixture of corner and edge-sharing OLi5Nb octahedra. The corner-sharing octahedra tilt angles range from 0–12°. In the second O2- site, O2- is bonded to four Li1+ and two equivalent Nb5+ atoms to form OLi4Nb2 octahedra that share corners with six OLi4Nb2 octahedra and edges with twelve OLi5Nb octahedra. The corner-sharing octahedral tilt angles are 0°. Both O–Li bond lengths are 2.15 Å. In the third O2- site, O2- is bonded to four Li1+ and two equivalent Nb5+ atoms to form OLi4Nb2 octahedra that share corners with six OLi4Nb2 octahedra and edges with twelve OLi5Nb octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded to four Li1+ and two equivalent Nb5+ atoms to form OLi4Nb2 octahedra that share corners with six OLi4Nb2 octahedra and edges with twelve OLi5Nb octahedra. The corner-sharing octahedral tilt angles are 0°. Both O–Li bond lengths are 2.08 Å. In the fifth O2- site, O2- is bonded to four Li1+ and two equivalent Nb5+ atoms to form OLi4Nb2 octahedra that share corners with six OLi4Nb2 octahedra and edges with twelve OLi5Nb octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.08 Å) and two longer (2.15 Å) O–Li bond lengths.
DOI: 10.17188/1207130
title: Materials Data on La5SmS8 by Materials Project

description: SmLa5S8 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Sm2+ is bonded to eight S2- atoms to form distorted SmS8 hexagonal bipyramids that share corners with eight equivalent LaS8 hexagonal bipyramids, edges with four equivalent LaS8 hexagonal bipyramids, and faces with eight equivalent LaS8 hexagonal bipyramids. There are four shorter (2.90 Å) and four longer (3.06 Å) Sm–S bond lengths. There are two inequivalent La+2.80+ sites. In the first La+2.80+ site, La+2.80+ is bonded to eight S2- atoms to form distorted LaS8 hexagonal bipyramids that share corners with two equivalent SmS8 hexagonal bipyramids, corners with six LaS8 hexagonal bipyramids, edges with four equivalent LaS8 hexagonal bipyramids, faces with two equivalent SmS8 hexagonal bipyramids, and faces with six LaS8 hexagonal bipyramids. There are a spread of La–S bond distances ranging from 2.93–3.14 Å. In the second La+2.80+ site, La+2.80+ is bonded to eight S2- atoms to form distorted LaS8 hexagonal bipyramids that share corners with eight equivalent LaS8 hexagonal bipyramids, edges with four equivalent SmS8 hexagonal bipyramids, and faces with eight equivalent LaS8 hexagonal bipyramids. There are four shorter (2.95 Å) and four longer (3.10 Å) La–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one Sm2+ and five La+2.80+ atoms to form a mixture of distorted corner, edge, and face-sharing SLa5Sm octahedra. The corner-sharing octahedra tilt angles range from 16–50°. In the second S2- site, S2- is bonded to one Sm2+ and five La+2.80+ atoms to form a mixture of distorted corner, edge, and face-sharing SLa5Sm octahedra. The corner-sharing octahedra tilt angles range from 17–50°.
DOI: 10.17188/1207131
title: Materials Data on Cu2O by Materials Project

description: Cu2O is Cuprite structured and crystallizes in the cubic Pn-3m space group. The structure is three-dimensional. Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.86 Å. O2- is bonded to four equivalent Cu1+ atoms to form corner-sharing OCu4 tetrahedra.
DOI: 10.17188/1207132
title: Materials Data on Ca(SmS2)2 by Materials Project

description: CaSm2S4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Ca2+ is bonded to eight equivalent S2- atoms to form distorted CaS8 hexagonal bipyramids that share corners with eight equivalent SmS8 hexagonal bipyramids, edges with four equivalent CaS8 hexagonal bipyramids, and faces with eight equivalent SmS8 hexagonal bipyramids. There are four shorter (2.85 Å) and four longer (3.08 Å) Ca–S bond lengths. Sm3+ is bonded to eight equivalent S2- atoms to form distorted SmS8 hexagonal bipyramids that share corners with four equivalent CaS8 hexagonal bipyramids, corners with four equivalent SmS8 hexagonal bipyramids, edges with four equivalent SmS8 hexagonal bipyramids, faces with four equivalent CaS8 hexagonal bipyramids, and faces with four equivalent SmS8 hexagonal bipyramids. There are a spread of Sm–S bond distances ranging from 2.83–3.06 Å. S2- is bonded in a 6-coordinate geometry to two equivalent Ca2+ and four equivalent Sm3+ atoms.
DOI: 10.17188/1207133
title: Materials Data on Dy2Hf2O7 by Materials Project

description: Dy2Hf2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Dy3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.27 Å) and six longer (2.52 Å) Dy–O bond lengths. Hf4+ is bonded to six equivalent O2- atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Hf–O bond lengths are 2.07 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Dy3+ atoms to form ODy4 tetrahedra that share corners with sixteen ODy4 tetrahedra and edges with six equivalent ODy2Hf2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Dy3+ and two equivalent Hf4+ atoms to form a mixture of distorted edge and corner-sharing ODy2Hf2 tetrahedra.
DOI: 10.17188/1207134
title: Materials Data on LiMgP by Materials Project

description: LiMgP is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Li1+ is bonded to four equivalent P3- atoms to form LiP4 tetrahedra that share corners with four equivalent MgP4 tetrahedra, corners with twelve equivalent LiP4 tetrahedra, and edges with six equivalent MgP4 tetrahedra. All Li–P bond lengths are 2.61 Å. Mg2+ is bonded to four equivalent P3- atoms to form MgP4 tetrahedra that share corners with four equivalent LiP4 tetrahedra, corners with twelve equivalent MgP4 tetrahedra, and edges with six equivalent LiP4 tetrahedra. All Mg–P bond lengths are 2.61 Å. P3- is bonded in a body-centered cubic geometry to four equivalent Li1+ and four equivalent Mg2+ atoms.
DOI: 10.17188/1207135
title: Materials Data on NbSbO4 by Materials Project

description: SbNbO4 crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Nb–O bond distances ranging from 1.87–2.16 Å. Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- atoms. There are two shorter (2.05 Å) and two longer (2.24 Å) Sb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two equivalent Sb3+ atoms.
DOI: 10.17188/1207136
title: Materials Data on NaErS2 by Materials Project

description: NaErS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent S2- atoms to form NaS6 octahedra that share corners with six equivalent ErS6 octahedra, edges with six equivalent NaS6 octahedra, and edges with six equivalent ErS6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Na–S bond lengths are 2.92 Å. Er3+ is bonded to six equivalent S2- atoms to form ErS6 octahedra that share corners with six equivalent NaS6 octahedra, edges with six equivalent NaS6 octahedra, and edges with six equivalent ErS6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Er–S bond lengths are 2.73 Å. S2- is bonded to three equivalent Na1+ and three equivalent Er3+ atoms to form a mixture of edge and corner-sharing SNa3Er3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1207137
title: Materials Data on KTaO3 by Materials Project

description: KTaO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent O2- atoms to form KO12 cuboctahedra that share corners with twelve equivalent KO12 cuboctahedra, faces with six equivalent KO12 cuboctahedra, and faces with eight equivalent TaO6 octahedra. All K–O bond lengths are 2.85 Å. Ta5+ is bonded to six equivalent O2- atoms to form TaO6 octahedra that share corners with six equivalent TaO6 octahedra and faces with eight equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–O bond lengths are 2.02 Å. O2- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Ta5+ atoms.
DOI: 10.17188/1207138
title: Materials Data on Nd(BO2)3 by Materials Project

description: Nd(BO2)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Nd3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.85 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.46 Å) and two longer (1.50 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.42 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Nd3+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Nd3+ and two B3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+ and two B3+ atoms.
DOI: 10.17188/1207139
title: Materials Data on Sm2TmS4 by Materials Project

description: TmSm2S4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Tm3+ is bonded in a 8-coordinate geometry to eight equivalent S2- atoms. There are four shorter (2.73 Å) and four longer (3.05 Å) Tm–S bond lengths. Sm+2.50+ is bonded to eight equivalent S2- atoms to form a mixture of distorted corner, edge, and face-sharing SmS8 hexagonal bipyramids. There are a spread of Sm–S bond distances ranging from 2.82–3.05 Å. S2- is bonded in a 6-coordinate geometry to two equivalent Tm3+ and four equivalent Sm+2.50+ atoms.
DOI: 10.17188/1207141
title: Materials Data on Sc2FeSi2 by Materials Project

description: Sc2FeSi2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six Si4- atoms to form distorted ScSi6 pentagonal pyramids that share corners with four equivalent ScSi6 pentagonal pyramids, corners with four equivalent FeSi4 tetrahedra, edges with six equivalent ScSi6 pentagonal pyramids, edges with two equivalent FeSi4 tetrahedra, and a faceface with one ScSi6 pentagonal pyramid. There are a spread of Sc–Si bond distances ranging from 2.71–2.97 Å. In the second Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to seven Si4- atoms. There are a spread of Sc–Si bond distances ranging from 2.73–3.15 Å. Fe2+ is bonded to four Si4- atoms to form FeSi4 tetrahedra that share corners with four equivalent ScSi6 pentagonal pyramids, corners with two equivalent FeSi4 tetrahedra, edges with two equivalent ScSi6 pentagonal pyramids, and edges with two equivalent FeSi4 tetrahedra. There are a spread of Fe–Si bond distances ranging from 2.27–2.38 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Sc3+, one Fe2+, and one Si4- atom. The Si–Si bond length is 2.44 Å. In the second Si4- site, Si4- is bonded in a 10-coordinate geometry to six Sc3+, three equivalent Fe2+, and one Si4- atom. The Si–Si bond length is 2.55 Å.
DOI: 10.17188/1207142
title: Materials Data on Ba2TiO4 by Materials Project

description: Ba2TiO4 crystallizes in the orthorhombic Pmm2 space group. The structure is two-dimensional and consists of one Ba2TiO4 sheet oriented in the (0, 0, 1) direction. Ba2+ is bonded to eight O2- atoms to form distorted BaO8 hexagonal bipyramids that share corners with eight equivalent BaO8 hexagonal bipyramids, faces with five equivalent BaO8 hexagonal bipyramids, and faces with four equivalent TiO6 octahedra. There are six shorter (2.81 Å) and two longer (2.82 Å) Ba–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent TiO6 octahedra and faces with eight equivalent BaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ti–O bond distances ranging from 1.98–2.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Ba2+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Ti4+ atoms.