cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1291598
title: Materials Data on Ca4Nb2O9 by Materials Project

description: Ca4Nb2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six NbO6 octahedra. The corner-sharing octahedra tilt angles range from 30–47°. There are a spread of Ca–O bond distances ranging from 2.27–2.34 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.97 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.86 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.89 Å. There are three 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 NbO6 octahedra and corners with four equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 30–47°. There are a spread of Nb–O bond distances ranging from 1.92–2.31 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 33–35°. There are four shorter (2.03 Å) and two longer (2.07 Å) Nb–O bond lengths. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 34–37°. There are a spread of Nb–O bond distances ranging from 1.98–2.13 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ca2+ and one Nb5+ atom to form distorted corner-sharing OCa3Nb tetrahedra. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Ca2+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Ca2+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded to three Ca2+ and one Nb5+ atom to form distorted OCa3Nb trigonal pyramids that share corners with two equivalent OCa3Nb tetrahedra and corners with two equivalent OCa2Nb2 trigonal pyramids. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to four Ca2+ and one Nb5+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Nb5+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to four Ca2+ and one Nb5+ atom. In the ninth O2- site, O2- is bonded to two Ca2+ and two Nb5+ atoms to form distorted corner-sharing OCa2Nb2 trigonal pyramids.
DOI: 10.17188/1291600
title: Materials Data on Li3CuF6 by Materials Project

description: Li3CuF6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share a cornercorner with one LiF6 octahedra, corners with four CuF6 octahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–65°. There are a spread of Li–F bond distances ranging from 1.86–1.92 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.91–2.47 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.92–2.41 Å. In the fourth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.88–2.19 Å. In the fifth Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two equivalent CuF6 octahedra, corners with two equivalent LiF4 tetrahedra, and edges with two equivalent CuF6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Li–F bond distances ranging from 2.01–2.10 Å. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent LiF4 tetrahedra and edges with two equivalent LiF6 octahedra. There are a spread of Cu–F bond distances ranging from 1.91–1.93 Å. In the second Cu3+ site, Cu3+ is bonded to six F1- atoms to form CuF6 octahedra that share a cornercorner with one LiF6 octahedra and corners with three equivalent LiF4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Cu–F bond distances ranging from 1.90–1.94 Å. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Cu3+ atom. In the second F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one Cu3+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Cu3+ atom. In the fourth F1- site, F1- is bonded to three Li1+ and one Cu3+ atom to form distorted corner-sharing FLi3Cu tetrahedra. In the fifth F1- site, F1- is bonded to three Li1+ and one Cu3+ atom to form a mixture of distorted edge and corner-sharing FLi3Cu trigonal pyramids. In the sixth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one Cu3+ atom. In the seventh F1- site, F1- is bonded to three Li1+ and one Cu3+ atom to form a mixture of distorted edge and corner-sharing FLi3Cu tetrahedra. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Cu3+ atom. In the ninth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Cu3+ atom.
DOI: 10.17188/1291602
title: Materials Data on Li2TiF6 by Materials Project

description: Li2TiF6 is beta Vanadium nitride-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent TiF6 octahedra, an edgeedge with one LiF6 octahedra, and an edgeedge with one TiF6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are four shorter (2.05 Å) and two longer (2.12 Å) Li–F bond lengths. Ti4+ is bonded to six F1- atoms to form TiF6 octahedra that share corners with eight equivalent LiF6 octahedra and edges with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 45–46°. There is four shorter (1.89 Å) and two longer (1.90 Å) Ti–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one Ti4+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Ti4+ atom.
DOI: 10.17188/1291603
title: Materials Data on Na7SbO6 by Materials Project

description: Na7SbO6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.42 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.40 Å. In the third Na1+ site, Na1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are three shorter (2.45 Å) and three longer (2.78 Å) Na–O bond lengths. Sb5+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.06 Å) and three longer (2.10 Å) Sb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Sb5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to five Na1+ and one Sb5+ atom.
DOI: 10.17188/1291604
title: Materials Data on Bi5O7F by Materials Project

description: Bi5O7F crystallizes in the orthorhombic Ibca space group. The structure is two-dimensional and consists of two Bi5O7F sheets oriented in the (0, 0, 1) direction. there are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Bi–O bond distances ranging from 2.23–2.61 Å. The Bi–F bond length is 2.88 Å. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of Bi–O bond distances ranging from 2.10–2.16 Å. In the third Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and two equivalent F1- atoms. There are two shorter (2.24 Å) and two longer (2.25 Å) Bi–O bond lengths. Both Bi–F bond lengths are 2.86 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ and two equivalent F1- atoms to form distorted OBi4F2 tetrahedra that share corners with two equivalent OBi4 tetrahedra, edges with three OBi4F2 tetrahedra, and faces with three equivalent OBi4F2 tetrahedra. There are one shorter (2.96 Å) and one longer (3.01 Å) O–F bond lengths. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded to four equivalent Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. F1- is bonded in a 4-coordinate geometry to four Bi3+ and four equivalent O2- atoms.
DOI: 10.17188/1291605
title: Materials Data on Ce5O9 by Materials Project

description: Ce5O9 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Ce+3.60+ sites. In the first Ce+3.60+ site, Ce+3.60+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ce–O bond distances ranging from 2.29–2.43 Å. In the second Ce+3.60+ site, Ce+3.60+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.31 Å) and four longer (2.59 Å) Ce–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ce+3.60+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the second O2- site, O2- is bonded to four Ce+3.60+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the third O2- site, O2- is bonded to four Ce+3.60+ atoms to form a mixture of distorted edge and corner-sharing OCe4 tetrahedra.
DOI: 10.17188/1291606
title: Materials Data on Sb6O5F8 by Materials Project

description: Sb6O5F8 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two Sb6O5F8 ribbons oriented in the (0, 1, 0) direction. there are six inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to two O2- and one F1- atom. Both Sb–O bond lengths are 2.08 Å. The Sb–F bond length is 2.01 Å. In the second Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to one O2- and three F1- atoms. The Sb–O bond length is 2.16 Å. There are a spread of Sb–F bond distances ranging from 2.02–2.21 Å. In the third Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to three O2- and two F1- atoms. There are a spread of Sb–O bond distances ranging from 2.03–2.68 Å. There are one shorter (2.04 Å) and one longer (2.59 Å) Sb–F bond lengths. In the fourth Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to two O2- and three F1- atoms. There are one shorter (2.00 Å) and one longer (2.20 Å) Sb–O bond lengths. There are a spread of Sb–F bond distances ranging from 2.21–2.42 Å. In the fifth Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to three O2- and one F1- atom. There are a spread of Sb–O bond distances ranging from 2.03–2.46 Å. The Sb–F bond length is 2.08 Å. In the sixth Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to two O2- and two F1- atoms. There are one shorter (2.01 Å) and one longer (2.15 Å) Sb–O bond lengths. There are one shorter (2.13 Å) and one longer (2.17 Å) Sb–F bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sb3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Sb3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Sb3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sb3+ atoms. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Sb3+ atom. In the second F1- site, F1- is bonded in a distorted water-like geometry to two Sb3+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to one Sb3+ atom. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to two Sb3+ atoms. In the sixth F1- site, F1- is bonded in a water-like geometry to two Sb3+ atoms. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the eighth F1- site, F1- is bonded in a distorted water-like geometry to two Sb3+ atoms.
DOI: 10.17188/1291608
title: Materials Data on LiCu2F7 by Materials Project

description: LiCu2F7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.93–2.50 Å. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Cu–F bond distances ranging from 1.84–2.37 Å. In the second Cu3+ site, Cu3+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Cu–F bond distances ranging from 1.79–2.50 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a water-like geometry to two equivalent Cu3+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Cu3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Cu3+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Cu3+ atoms. In the fifth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and two Cu3+ atoms. In the sixth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Cu3+ atom. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and one Cu3+ atom.
DOI: 10.17188/1291609
title: Materials Data on NaTi6O12 by Materials Project

description: NaTi6O12 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.05–2.32 Å. There are four inequivalent Ti+3.83+ sites. In the first Ti+3.83+ site, Ti+3.83+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Ti–O bond distances ranging from 1.92–2.06 Å. In the second Ti+3.83+ site, Ti+3.83+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Ti–O bond distances ranging from 1.94–2.06 Å. In the third Ti+3.83+ site, Ti+3.83+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–50°. There are a spread of Ti–O bond distances ranging from 1.96–2.07 Å. In the fourth Ti+3.83+ site, Ti+3.83+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–49°. There are a spread of Ti–O bond distances ranging from 1.93–2.06 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.83+ atoms. In the second O2- site, O2- is bonded to one Na1+ and three Ti+3.83+ atoms to form a mixture of corner and edge-sharing ONaTi3 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to one Na1+ and three Ti+3.83+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.83+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.83+ atoms. In the sixth O2- site, O2- is bonded to one Na1+ and three Ti+3.83+ atoms to form a mixture of corner and edge-sharing ONaTi3 tetrahedra. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.83+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.83+ atoms.
DOI: 10.17188/1291610
title: Materials Data on Hf3N2O3 by Materials Project

description: Hf3N2O3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are three inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to two N3- and four O2- atoms to form a mixture of distorted edge and corner-sharing HfN2O4 octahedra. The corner-sharing octahedra tilt angles range from 28–35°. There are one shorter (2.05 Å) and one longer (2.23 Å) Hf–N bond lengths. There are a spread of Hf–O bond distances ranging from 2.07–2.24 Å. In the second Hf4+ site, Hf4+ is bonded in a 6-coordinate geometry to three N3- and three O2- atoms. There are one shorter (2.04 Å) and two longer (2.13 Å) Hf–N bond lengths. There are a spread of Hf–O bond distances ranging from 2.03–2.52 Å. In the third Hf4+ site, Hf4+ is bonded to two N3- and four O2- atoms to form a mixture of distorted edge and corner-sharing HfN2O4 octahedra. The corner-sharing octahedra tilt angles range from 28–41°. There are one shorter (2.08 Å) and one longer (2.20 Å) Hf–N bond lengths. There are a spread of Hf–O bond distances ranging from 2.06–2.24 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to three Hf4+ atoms. In the second N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share corners with two equivalent NHf4 tetrahedra, a cornercorner with one OHf4 trigonal pyramid, and edges with two equivalent OHf4 trigonal pyramids. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three Hf4+ atoms. In the second O2- site, O2- is bonded to four Hf4+ atoms to form distorted OHf4 trigonal pyramids that share a cornercorner with one NHf4 tetrahedra, corners with two equivalent OHf4 trigonal pyramids, and edges with two equivalent NHf4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Hf4+ atoms.
DOI: 10.17188/1291611
title: Materials Data on H3NCl by Materials Project

description: NH3Cl is Copper structured and crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of four NH3Cl clusters. N2- is bonded in a trigonal non-coplanar geometry to three equivalent H1+ and one Cl1- atom. All N–H bond lengths are 1.02 Å. The N–Cl bond length is 2.46 Å. H1+ is bonded in a single-bond geometry to one N2- atom. Cl1- is bonded in a linear geometry to one N2- and one Cl1- atom. The Cl–Cl bond length is 2.24 Å.
DOI: 10.17188/1291614
title: Materials Data on Li3VS4 by Materials Project

description: Li3VS4 is Sulvanite structured and crystallizes in the cubic P-43m space group. The structure is three-dimensional. Li1+ is bonded to four equivalent S2- atoms to form distorted LiS4 tetrahedra that share corners with eight equivalent LiS4 tetrahedra and edges with two equivalent VS4 tetrahedra. All Li–S bond lengths are 2.47 Å. V5+ is bonded to four equivalent S2- atoms to form VS4 tetrahedra that share edges with six equivalent LiS4 tetrahedra. All V–S bond lengths are 2.16 Å. S2- is bonded to three equivalent Li1+ and one V5+ atom to form a mixture of edge and corner-sharing SLi3V trigonal pyramids.
DOI: 10.17188/1291615
title: Materials Data on KTiO3 by Materials Project

description: KTiO3 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to eight O atoms. There are four shorter (2.85 Å) and four longer (2.91 Å) K–O bond lengths. Ti is bonded in a 5-coordinate geometry to five O atoms. There is one shorter (1.73 Å) and four longer (1.95 Å) Ti–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent K and two equivalent Ti atoms. In the second O site, O is bonded in a distorted single-bond geometry to four equivalent K and one Ti atom.
DOI: 10.17188/1291616
title: Materials Data on Li2Nb(PO4)2 by Materials Project

description: Li2Nb(PO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.85–2.32 Å. Nb4+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 2.07–2.11 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 45–48°. There are a spread of P–O bond distances ranging from 1.50–1.58 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Nb4+, and one P5+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Li1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Nb4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Nb4+, and one P5+ atom.
DOI: 10.17188/1291617
title: Materials Data on LiTi2O4 by Materials Project

description: LiTi2O4 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.87–2.12 Å. There are two inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Ti–O bond distances ranging from 1.94–2.11 Å. In the second Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Ti–O bond distances ranging from 2.00–2.05 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.50+ atoms. In the second O2- site, O2- is bonded to one Li1+ and three Ti+3.50+ atoms to form distorted OLiTi3 tetrahedra that share corners with two equivalent OLi2Ti3 square pyramids, corners with two equivalent OLiTi3 tetrahedra, and edges with two equivalent OLi2Ti3 square pyramids. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.50+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Li1+ and three Ti+3.50+ atoms to form OLi2Ti3 square pyramids that share corners with two equivalent OLiTi3 tetrahedra, edges with two equivalent OLi2Ti3 square pyramids, and edges with two equivalent OLiTi3 tetrahedra.