cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1291741
title: Materials Data on CdSeO4 by Materials Project

description: CdSeO4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six equivalent SeO4 tetrahedra and edges with two equivalent CdO6 octahedra. There are two shorter (2.27 Å) and four longer (2.37 Å) Cd–O bond lengths. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with six equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There is two shorter (1.66 Å) and two longer (1.70 Å) Se–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cd2+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one Se6+ atom.
DOI: 10.17188/1291742
title: Materials Data on Hg(ClO3)2 by Materials Project

description: Hg(O3Cl)2 crystallizes in the monoclinic P2_1 space group. The structure is one-dimensional and consists of two Hg(O3Cl)2 ribbons oriented in the (0, 1, 0) direction. Hg is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Hg–O bond distances ranging from 2.25–2.54 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted L-shaped geometry to one Hg and one Cl atom. The O–Cl bond length is 1.50 Å. In the second O site, O is bonded in a water-like geometry to one Hg and one Cl atom. The O–Cl bond length is 1.56 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Hg and one Cl atom. The O–Cl bond length is 1.60 Å. In the fourth O site, O is bonded in a water-like geometry to one Hg and one Cl atom. The O–Cl bond length is 1.50 Å. In the fifth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.49 Å. In the sixth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.48 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a trigonal non-coplanar geometry to three O atoms. In the second Cl site, Cl is bonded in a trigonal non-coplanar geometry to three O atoms.
DOI: 10.17188/1291743
title: Materials Data on TiP2O7 by Materials Project

description: TiP2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.03 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent TiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–45°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent TiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–48°. There is three shorter (1.53 Å) and one longer (1.62 Å) P–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Ti4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ti4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ti4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom.
DOI: 10.17188/1291744
title: Materials Data on NaCu(PO3)3 by Materials Project

description: NaCu(PO3)3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six PO4 tetrahedra and edges with three equivalent CuO6 octahedra. There are a spread of Na–O bond distances ranging from 2.26–2.38 Å. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six PO4 tetrahedra and edges with three equivalent NaO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.99–2.52 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NaO6 octahedra, corners with two equivalent CuO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–61°. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NaO6 octahedra, corners with two equivalent CuO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NaO6 octahedra, corners with two equivalent CuO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–69°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Cu2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Cu2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cu2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cu2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Cu2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cu2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms.
DOI: 10.17188/1291745
title: Materials Data on Na3Ti2(PO4)3 by Materials Project

description: Na3Ti2(PO4)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.81 Å. There are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.00 Å) and three longer (2.11 Å) Ti–O bond lengths. In the second Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.05 Å) and three longer (2.09 Å) Ti–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–37°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Ti3+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Ti3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+, one Ti3+, and one P5+ atom.
DOI: 10.17188/1291749
title: Materials Data on NaTiO2 by Materials Project

description: NaTiO2 is Caswellsilverite-like structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent O2- atoms to form NaO6 octahedra that share corners with six equivalent TiO6 octahedra, edges with six equivalent NaO6 octahedra, and edges with six equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 9°. All Na–O bond lengths are 2.33 Å. Ti3+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent NaO6 octahedra, edges with six equivalent NaO6 octahedra, and edges with six equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 9°. All Ti–O bond lengths are 2.09 Å. O2- is bonded to three equivalent Na1+ and three equivalent Ti3+ atoms to form a mixture of edge and corner-sharing ONa3Ti3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1291752
title: Materials Data on Li2CaGeO4 by Materials Project

description: Li2CaGeO4 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Li1+ is bonded to four equivalent O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four equivalent GeO4 tetrahedra and corners with four equivalent LiO4 trigonal pyramids. All Li–O bond lengths are 1.99 Å. Ca2+ is bonded in a 4-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.38 Å) and four longer (2.85 Å) Ca–O bond lengths. Ge4+ is bonded to four equivalent O2- atoms to form GeO4 tetrahedra that share corners with eight equivalent LiO4 trigonal pyramids. All Ge–O bond lengths are 1.78 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, two equivalent Ca2+, and one Ge4+ atom.
DOI: 10.17188/1291753
title: Materials Data on BiOF by Materials Project

description: BiOF crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to four O2- and two F1- atoms to form a mixture of distorted edge and corner-sharing BiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of Bi–O bond distances ranging from 2.36–2.43 Å. There are one shorter (2.33 Å) and one longer (2.35 Å) Bi–F bond lengths. In the second Bi3+ site, Bi3+ is bonded to four O2- and two F1- atoms to form a mixture of distorted edge and corner-sharing BiO4F2 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 59–67°. There are a spread of Bi–O bond distances ranging from 2.36–2.43 Å. There are one shorter (2.33 Å) and one longer (2.35 Å) Bi–F bond lengths. In the third Bi3+ site, Bi3+ is bonded to four O2- and two F1- atoms to form a mixture of distorted edge and corner-sharing BiO4F2 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 59–67°. There are a spread of Bi–O bond distances ranging from 2.36–2.44 Å. There are one shorter (2.33 Å) and one longer (2.35 Å) Bi–F bond lengths. In the fourth Bi3+ site, Bi3+ is bonded to four O2- and two F1- atoms to form a mixture of distorted edge and corner-sharing BiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of Bi–O bond distances ranging from 2.37–2.43 Å. There are one shorter (2.33 Å) and one longer (2.35 Å) Bi–F bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the fourth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two Bi3+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two Bi3+ atoms. In the third F1- site, F1- is bonded in a linear geometry to two Bi3+ atoms. In the fourth F1- site, F1- is bonded in a linear geometry to two Bi3+ atoms.
DOI: 10.17188/1291754
title: Materials Data on Ti7Sn3O20 by Materials Project

description: Ti7Sn3O20 is Hydrophilite-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. 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 four equivalent TiO6 octahedra, corners with four equivalent SnO6 octahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one SnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There is two shorter (1.97 Å) and four longer (1.99 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent TiO6 octahedra, corners with four equivalent SnO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of Ti–O bond distances ranging from 1.96–2.00 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with eight equivalent TiO6 octahedra and edges with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are four shorter (1.96 Å) and two longer (2.04 Å) Ti–O bond lengths. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent TiO6 octahedra, corners with four equivalent SnO6 octahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one SnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of Ti–O bond distances ranging from 1.96–2.00 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with eight equivalent TiO6 octahedra and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. All Sn–O bond lengths are 2.08 Å. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with eight TiO6 octahedra and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are four shorter (2.08 Å) and two longer (2.09 Å) Sn–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti4+ and one Sn4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti4+ and one Sn4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti4+ and one Sn4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ti4+ and one Sn4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti4+ and one Sn4+ atom.
DOI: 10.17188/1291756
title: Materials Data on BaNb5O8 by Materials Project

description: BaNb5O8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with eight NbO5 square pyramids, faces with two equivalent BaO12 cuboctahedra, and faces with eight NbO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.93–2.99 Å. There are three inequivalent Nb+2.80+ sites. In the first Nb+2.80+ site, Nb+2.80+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with two equivalent BaO12 cuboctahedra, corners with six NbO5 square pyramids, an edgeedge with one NbO5 square pyramid, and faces with two equivalent BaO12 cuboctahedra. There are a spread of Nb–O bond distances ranging from 2.09–2.19 Å. In the second Nb+2.80+ site, Nb+2.80+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with two equivalent BaO12 cuboctahedra, corners with six NbO5 square pyramids, an edgeedge with one NbO5 square pyramid, and faces with two equivalent BaO12 cuboctahedra. There are a spread of Nb–O bond distances ranging from 2.09–2.19 Å. In the third Nb+2.80+ site, Nb+2.80+ is bonded in a square co-planar geometry to four O2- atoms. All Nb–O bond lengths are 2.12 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three Nb+2.80+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Ba2+ and three Nb+2.80+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three Nb+2.80+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ba2+ and three Nb+2.80+ atoms.
DOI: 10.17188/1291758
title: Materials Data on Li3Sb2(PO4)3 by Materials Project

description: Li3Sb2(PO4)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two SbO6 octahedra, corners with two equivalent LiO4 tetrahedra, corners with four equivalent PO4 tetrahedra, and an edgeedge with one SbO6 octahedra. The corner-sharing octahedra tilt angles range from 69–70°. There are a spread of Li–O bond distances ranging from 1.92–2.19 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to six O2- atoms to form distorted SbO6 octahedra that share corners with three equivalent LiO4 tetrahedra and corners with six equivalent PO4 tetrahedra. There are three shorter (2.10 Å) and three longer (2.61 Å) Sb–O bond lengths. In the second Sb3+ site, Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with six equivalent PO4 tetrahedra, and edges with three equivalent LiO4 tetrahedra. There are three shorter (2.25 Å) and three longer (2.42 Å) Sb–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four SbO6 octahedra and corners with four equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–58°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one Sb3+, and one P5+ atom to form distorted corner-sharing OLi2SbP tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one Sb3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb3+ and one P5+ atom.
DOI: 10.17188/1291762
title: Materials Data on Na3LiSbP2O9 by Materials Project

description: Na3LiSbP2O9 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–3.01 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.75 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.19–2.72 Å. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.61 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Sb–O bond distances ranging from 2.07–2.26 Å. There are two inequivalent P+4.50+ sites. In the first P+4.50+ site, P+4.50+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P+4.50+ site, P+4.50+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Li1+, and one P+4.50+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, one Li1+, and two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one P+4.50+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Li1+, and one P+4.50+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Li1+, and one P+4.50+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Li1+, one Sb5+, and one P+4.50+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Li1+, one Sb5+, and one P+4.50+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Sb5+, and one P+4.50+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Sb5+, and one P+4.50+ atom.