cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1207395
title: Materials Data on Li3RuO4 by Materials Project

description: Li3RuO4 is Caswellsilverite-like structured and crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent RuO6 octahedra, corners with four equivalent LiO6 octahedra, edges with four equivalent RuO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Li–O bond distances ranging from 2.06–2.24 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent RuO6 octahedra, edges with two equivalent RuO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Li–O bond distances ranging from 2.08–2.26 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with four equivalent RuO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.09–2.16 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent RuO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Ru–O bond distances ranging from 1.91–2.09 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two equivalent Ru5+ atoms to form a mixture of edge and corner-sharing OLi4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. In the second O2- site, O2- is bonded to five Li1+ and one Ru5+ atom to form a mixture of edge and corner-sharing OLi5Ru octahedra. The corner-sharing octahedra tilt angles range from 4–10°.
DOI: 10.17188/1207396
title: Materials Data on Nd2EuS4 by Materials Project

description: EuNd2S4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Eu2+ is bonded to eight equivalent S2- atoms to form distorted EuS8 hexagonal bipyramids that share corners with eight equivalent NdS8 hexagonal bipyramids, edges with four equivalent EuS8 hexagonal bipyramids, and faces with eight equivalent NdS8 hexagonal bipyramids. There are four shorter (2.93 Å) and four longer (3.10 Å) Eu–S bond lengths. Nd3+ is bonded to eight equivalent S2- atoms to form distorted NdS8 hexagonal bipyramids that share corners with four equivalent EuS8 hexagonal bipyramids, corners with four equivalent NdS8 hexagonal bipyramids, edges with four equivalent NdS8 hexagonal bipyramids, faces with four equivalent EuS8 hexagonal bipyramids, and faces with four equivalent NdS8 hexagonal bipyramids. There are a spread of Nd–S bond distances ranging from 2.86–3.08 Å. S2- is bonded to two equivalent Eu2+ and four equivalent Nd3+ atoms to form a mixture of distorted corner, edge, and face-sharing SNd4Eu2 octahedra. The corner-sharing octahedra tilt angles range from 16–50°.
DOI: 10.17188/1207397
title: Materials Data on Ag7NO11 by Materials Project

description: Ag7O8NO3 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are four inequivalent Ag+2.43+ sites. In the first Ag+2.43+ site, Ag+2.43+ is bonded in a 4-coordinate geometry to five O2- atoms. There are four shorter (2.10 Å) and one longer (2.74 Å) Ag–O bond lengths. In the second Ag+2.43+ site, Ag+2.43+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.13–2.74 Å. In the third Ag+2.43+ site, Ag+2.43+ is bonded in a distorted square co-planar geometry to four O2- atoms. All Ag–O bond lengths are 2.10 Å. In the fourth Ag+2.43+ site, Ag+2.43+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Ag–O bond lengths are 2.42 Å. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.26 Å) and one longer (1.27 Å) N–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ag+2.43+ and one N5+ atom. In the second O2- site, O2- is bonded to four Ag+2.43+ atoms to form a mixture of distorted edge and corner-sharing OAg4 tetrahedra. In the third O2- site, O2- is bonded to four Ag+2.43+ atoms to form a mixture of distorted edge and corner-sharing OAg4 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Ag+2.43+ and one N5+ atom.
DOI: 10.17188/1207398
title: Materials Data on LuRh by Materials Project

description: LuRh is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Lu is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Lu–Rh bond lengths are 2.91 Å. Rh is bonded in a body-centered cubic geometry to eight equivalent Lu atoms.
DOI: 10.17188/1207399
title: Materials Data on Li2Ce2Ge3 by Materials Project

description: Ce2Li2Ge3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Li is bonded to three equivalent Ce and four Ge atoms to form a mixture of distorted edge, face, and corner-sharing LiCe3Ge4 tetrahedra. There are one shorter (3.13 Å) and two longer (3.16 Å) Li–Ce bond lengths. There are a spread of Li–Ge bond distances ranging from 2.54–2.71 Å. There are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 12-coordinate geometry to six equivalent Li and six Ge atoms. There are four shorter (3.10 Å) and two longer (3.20 Å) Ce–Ge bond lengths. In the second Ce site, Ce is bonded in a 5-coordinate geometry to nine Ge atoms. There are a spread of Ce–Ge bond distances ranging from 3.11–3.33 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 6-coordinate geometry to six equivalent Li and three Ce atoms. In the second Ge site, Ge is bonded in a 1-coordinate geometry to one Li, six Ce, and two equivalent Ge atoms. There are one shorter (2.52 Å) and one longer (2.55 Å) Ge–Ge bond lengths.
DOI: 10.17188/1207400
title: Materials Data on MgTiO3 by Materials Project

description: MgTiO3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent O2- atoms to form distorted MgO6 octahedra that share corners with nine equivalent TiO6 octahedra, edges with three equivalent MgO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–61°. There are three shorter (2.07 Å) and three longer (2.18 Å) Mg–O bond lengths. Ti4+ is bonded to six equivalent O2- atoms to form distorted TiO6 octahedra that share corners with nine equivalent MgO6 octahedra, edges with three equivalent TiO6 octahedra, and a faceface with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 45–61°. There are three shorter (1.88 Å) and three longer (2.13 Å) Ti–O bond lengths. O2- is bonded in a distorted see-saw-like geometry to two equivalent Mg2+ and two equivalent Ti4+ atoms.
DOI: 10.17188/1207401
title: Materials Data on TlSbSe2 by Materials Project

description: TlSbSe2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Tl1+ is bonded to two equivalent Sb3+ and four equivalent Se2- atoms to form a mixture of edge and corner-sharing TlSb2Se4 octahedra. The corner-sharing octahedra tilt angles range from 2–16°. Both Tl–Sb bond lengths are 3.01 Å. There are a spread of Tl–Se bond distances ranging from 2.99–3.17 Å. Sb3+ is bonded in a 6-coordinate geometry to two equivalent Tl1+ and four equivalent Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.77–3.43 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four equivalent Tl1+ atoms. In the second Se2- site, Se2- is bonded in a distorted water-like geometry to four equivalent Sb3+ atoms.
DOI: 10.17188/1207402
title: Materials Data on Cd(GaSe2)2 by Materials Project

description: CdGa2Se4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Cd2+ is bonded to four equivalent Se2- atoms to form CdSe4 tetrahedra that share corners with eight GaSe4 tetrahedra. All Cd–Se bond lengths are 2.69 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four equivalent Se2- atoms to form GaSe4 tetrahedra that share corners with four equivalent CdSe4 tetrahedra and corners with four equivalent GaSe4 tetrahedra. All Ga–Se bond lengths are 2.46 Å. In the second Ga3+ site, Ga3+ is bonded to four equivalent Se2- atoms to form GaSe4 tetrahedra that share corners with four equivalent CdSe4 tetrahedra and corners with four equivalent GaSe4 tetrahedra. All Ga–Se bond lengths are 2.46 Å. Se2- is bonded in a trigonal non-coplanar geometry to one Cd2+ and two Ga3+ atoms.
DOI: 10.17188/1207403
title: Materials Data on KBH4 by Materials Project

description: KBH4 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. K1+ is bonded in a 12-coordinate geometry to twelve equivalent H+0.50+ atoms. There are four shorter (2.81 Å) and eight longer (2.82 Å) K–H bond lengths. B3- is bonded in a tetrahedral geometry to four equivalent H+0.50+ atoms. All B–H bond lengths are 1.23 Å. H+0.50+ is bonded in a single-bond geometry to three equivalent K1+ and one B3- atom.
DOI: 10.17188/1207408
title: Materials Data on HfTiF6 by Materials Project

description: HfTiF6 is alpha Rhenium trioxide-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hf4+ is bonded to six equivalent F1- atoms to form HfF6 octahedra that share corners with six equivalent TiF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Hf–F bond lengths are 1.96 Å. Ti2+ is bonded to six equivalent F1- atoms to form TiF6 octahedra that share corners with six equivalent HfF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–F bond lengths are 1.93 Å. F1- is bonded in a linear geometry to one Hf4+ and one Ti2+ atom.
DOI: 10.17188/1207409
title: Materials Data on Ba(LaSe2)2 by Materials Project

description: Ba(LaSe2)2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Ba2+ is bonded to eight equivalent Se2- atoms to form distorted BaSe8 hexagonal bipyramids that share corners with eight equivalent LaSe8 hexagonal bipyramids, edges with four equivalent BaSe8 hexagonal bipyramids, and faces with eight equivalent LaSe8 hexagonal bipyramids. There are four shorter (3.24 Å) and four longer (3.37 Å) Ba–Se bond lengths. La3+ is bonded to eight equivalent Se2- atoms to form distorted LaSe8 hexagonal bipyramids that share corners with four equivalent BaSe8 hexagonal bipyramids, corners with four equivalent LaSe8 hexagonal bipyramids, edges with four equivalent LaSe8 hexagonal bipyramids, faces with four equivalent BaSe8 hexagonal bipyramids, and faces with four equivalent LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.04–3.35 Å. Se2- is bonded in a 6-coordinate geometry to two equivalent Ba2+ and four equivalent La3+ atoms.
DOI: 10.17188/1207410
title: Materials Data on LiHS by Materials Project

description: LiSH crystallizes in the orthorhombic Pcca space group. The structure is three-dimensional. Li1+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.49–2.53 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one S2- atom. The H–S bond length is 1.35 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one S2- atom. The H–S bond length is 1.35 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four equivalent Li1+ and one H1+ atom to form a mixture of distorted corner and edge-sharing SLi4H square pyramids. In the second S2- site, S2- is bonded to four equivalent Li1+ and one H1+ atom to form a mixture of distorted corner and edge-sharing SLi4H square pyramids.
DOI: 10.17188/1207412
title: Materials Data on Na2SiF6 by Materials Project

description: Na2SiF6 crystallizes in the trigonal P321 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six F1- atoms to form distorted NaF6 octahedra that share corners with two equivalent SiF6 octahedra, corners with six equivalent NaF6 octahedra, and edges with two equivalent SiF6 octahedra. The corner-sharing octahedra tilt angles range from 46–65°. There are a spread of Na–F bond distances ranging from 2.24–2.35 Å. In the second Na1+ site, Na1+ is bonded to six F1- atoms to form NaF6 octahedra that share corners with four equivalent SiF6 octahedra, corners with six equivalent NaF6 octahedra, and an edgeedge with one SiF6 octahedra. The corner-sharing octahedra tilt angles range from 42–65°. There are a spread of Na–F bond distances ranging from 2.34–2.46 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to six F1- atoms to form SiF6 octahedra that share corners with six equivalent NaF6 octahedra and edges with three equivalent NaF6 octahedra. The corner-sharing octahedra tilt angles range from 42–43°. All Si–F bond lengths are 1.72 Å. In the second Si4+ site, Si4+ is bonded to six equivalent F1- atoms to form SiF6 octahedra that share corners with six equivalent NaF6 octahedra and edges with three equivalent NaF6 octahedra. The corner-sharing octahedral tilt angles are 46°. All Si–F bond lengths are 1.72 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two Na1+ and one Si4+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two Na1+ and one Si4+ atom. In the third F1- site, F1- is bonded in a 3-coordinate geometry to two Na1+ and one Si4+ atom.
DOI: 10.17188/1207413
title: Materials Data on Er2Mo2C3 by Materials Project

description: Er2Mo2C3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Er3+ is bonded to five C4- atoms to form a mixture of edge and corner-sharing ErC5 square pyramids. There are a spread of Er–C bond distances ranging from 2.42–2.52 Å. Mo3+ is bonded in a distorted see-saw-like geometry to four C4- atoms. There are a spread of Mo–C bond distances ranging from 2.06–2.17 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to three equivalent Er3+ and three equivalent Mo3+ atoms to form CEr3Mo3 octahedra that share corners with three equivalent CEr4Mo2 octahedra and edges with nine CEr3Mo3 octahedra. The corner-sharing octahedra tilt angles range from 10–28°. In the second C4- site, C4- is bonded to four equivalent Er3+ and two equivalent Mo3+ atoms to form a mixture of edge and corner-sharing CEr4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 10–28°.
DOI: 10.17188/1207414
title: Materials Data on BaSiN2 by Materials Project

description: BaSiN2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ba–N bond distances ranging from 2.82–2.94 Å. Si4+ is bonded to four N3- atoms to form a mixture of edge and corner-sharing SiN4 tetrahedra. There is two shorter (1.73 Å) and two longer (1.79 Å) Si–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four equivalent Ba2+ and two equivalent Si4+ atoms to form a mixture of distorted edge and corner-sharing NBa4Si2 octahedra. The corner-sharing octahedra tilt angles range from 29–53°. In the second N3- site, N3- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two equivalent Si4+ atoms.
DOI: 10.17188/1207415
title: Materials Data on Fe5CuO8 by Materials Project

description: Fe5CuO8 is Spinel-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent CuO6 octahedra and corners with nine equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. There is three shorter (1.94 Å) and one longer (2.01 Å) Fe–O bond length. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent FeO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with four equivalent FeO6 octahedra. There are four shorter (2.05 Å) and two longer (2.08 Å) Fe–O bond lengths. Cu1+ is bonded to six equivalent O2- atoms to form CuO6 octahedra that share corners with six equivalent FeO4 tetrahedra and edges with six equivalent FeO6 octahedra. All Cu–O bond lengths are 2.14 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Fe3+ atoms to form distorted corner-sharing OFe4 trigonal pyramids. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Cu1+ atom.
DOI: 10.17188/1207416
title: Materials Data on Mg3(Al9Cr)2 by Materials Project

description: Al18Cr2Mg3 is beta-derived structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Mg and twelve equivalent Al atoms. Both Mg–Mg bond lengths are 3.14 Å. All Mg–Al bond lengths are 3.10 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to four equivalent Mg and twelve equivalent Al atoms. All Mg–Al bond lengths are 3.21 Å. Cr is bonded to twelve Al atoms to form CrAl12 cuboctahedra that share corners with six equivalent CrAl12 cuboctahedra, edges with eighteen equivalent AlMg3Al8Cr cuboctahedra, and faces with six equivalent AlMg3Al8Cr cuboctahedra. There are six shorter (2.57 Å) and six longer (2.80 Å) Cr–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded to three Mg, one Cr, and eight Al atoms to form AlMg3Al8Cr cuboctahedra that share corners with fifteen equivalent AlMg3Al8Cr cuboctahedra, edges with two equivalent AlMg3Al8Cr cuboctahedra, edges with three equivalent CrAl12 cuboctahedra, a faceface with one CrAl12 cuboctahedra, and faces with fifteen equivalent AlMg3Al8Cr cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.69–2.92 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Cr and ten Al atoms. All Al–Al bond lengths are 2.86 Å.
DOI: 10.17188/1207417
title: Materials Data on CrSiTe3 by Materials Project

description: CrSiTe3 crystallizes in the trigonal R-3 space group. The structure is two-dimensional and consists of three CrSiTe3 sheets oriented in the (0, 0, 1) direction. Cr2+ is bonded to six equivalent Te2- atoms to form edge-sharing CrTe6 octahedra. All Cr–Te bond lengths are 2.78 Å. Si4+ is bonded in a trigonal non-coplanar geometry to three equivalent Te2- atoms. All Si–Te bond lengths are 2.55 Å. Te2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cr2+ and one Si4+ atom.
DOI: 10.17188/1207418
title: Materials Data on ErSi by Materials Project

description: ErSi crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Er is bonded in a 5-coordinate geometry to seven equivalent Si atoms. There are a spread of Er–Si bond distances ranging from 2.92–3.11 Å. Si is bonded in a 9-coordinate geometry to seven equivalent Er and two equivalent Si atoms. Both Si–Si bond lengths are 2.49 Å.
DOI: 10.17188/1207420
title: Materials Data on Nd3Sb5O12 by Materials Project

description: Nd3Sb5O12 crystallizes in the cubic I-43m space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.35 Å) and four longer (2.70 Å) Nd–O bond lengths. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Sb–O bond lengths are 2.04 Å. In the second Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (1.99 Å) and two longer (2.25 Å) Sb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+ and two Sb3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Nd3+ and one Sb3+ atom.
DOI: 10.17188/1207421
title: Materials Data on La5TlSe8 by Materials Project

description: La5TlSe8 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to eight Se2- atoms to form distorted LaSe8 hexagonal bipyramids that share corners with two equivalent TlSe8 hexagonal bipyramids, corners with six LaSe8 hexagonal bipyramids, edges with four equivalent LaSe8 hexagonal bipyramids, faces with two equivalent TlSe8 hexagonal bipyramids, and faces with six LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.02–3.34 Å. In the second La3+ site, La3+ is bonded to eight Se2- atoms to form distorted LaSe8 hexagonal bipyramids that share corners with eight equivalent LaSe8 hexagonal bipyramids, edges with four equivalent TlSe8 hexagonal bipyramids, and faces with eight equivalent LaSe8 hexagonal bipyramids. There are four shorter (3.07 Å) and four longer (3.20 Å) La–Se bond lengths. Tl1+ is bonded to eight Se2- atoms to form distorted TlSe8 hexagonal bipyramids that share corners with eight equivalent LaSe8 hexagonal bipyramids, edges with four equivalent LaSe8 hexagonal bipyramids, and faces with eight equivalent LaSe8 hexagonal bipyramids. There are four shorter (3.22 Å) and four longer (3.36 Å) Tl–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to five La3+ and one Tl1+ atom. In the second Se2- site, Se2- is bonded to five La3+ and one Tl1+ atom to form a mixture of distorted face, edge, and corner-sharing SeLa5Tl octahedra. The corner-sharing octahedra tilt angles range from 16–48°.
DOI: 10.17188/1207422
title: Materials Data on Al(HO)3 by Materials Project

description: Al(OH)3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Al(OH)3 sheet oriented in the (0, 0, 1) direction. Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.95 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Al3+ and one H1+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Al3+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Al3+ and one H1+ atom.
DOI: 10.17188/1207425
title: Materials Data on TlGaTe2 by Materials Project

description: TlGaTe2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Tl1+ is bonded in a 10-coordinate geometry to two equivalent Tl1+ and eight equivalent Te2- atoms. Both Tl–Tl bond lengths are 3.47 Å. All Tl–Te bond lengths are 3.66 Å. Ga3+ is bonded to four equivalent Te2- atoms to form edge-sharing GaTe4 tetrahedra. All Ga–Te bond lengths are 2.69 Å. Te2- is bonded in a 2-coordinate geometry to four equivalent Tl1+ and two equivalent Ga3+ atoms.