cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1287103
title: Materials Data on Sr3GaN3 by Materials Project

description: Sr3GaN3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Sr2+ is bonded to five equivalent N3- atoms to form a mixture of corner and edge-sharing SrN5 trigonal bipyramids. There are a spread of Sr–N bond distances ranging from 2.56–2.74 Å. Ga3+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Ga–N bond lengths are 1.93 Å. N3- is bonded to five equivalent Sr2+ and one Ga3+ atom to form a mixture of distorted corner and edge-sharing NSr5Ga octahedra. The corner-sharing octahedra tilt angles range from 12–50°.
DOI: 10.17188/1287104
title: Materials Data on Lu2Si2O7 by Materials Project

description: Lu2Si2O7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Lu3+ is bonded to six O2- atoms to form distorted LuO6 pentagonal pyramids that share corners with six equivalent SiO4 tetrahedra and edges with three equivalent LuO6 pentagonal pyramids. There are four shorter (2.20 Å) and two longer (2.28 Å) Lu–O bond lengths. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six equivalent LuO6 pentagonal pyramids and a cornercorner with one SiO4 tetrahedra. There is two shorter (1.64 Å) and two longer (1.65 Å) Si–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Lu3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Lu3+ and one Si4+ atom.
DOI: 10.17188/1287105
title: Materials Data on TbCuAs2 by Materials Project

description: TbCuAs2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Tb4+ is bonded in a 8-coordinate geometry to eight As3- atoms. There are four shorter (2.95 Å) and four longer (3.07 Å) Tb–As bond lengths. Cu2+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing CuAs4 tetrahedra. All Cu–As bond lengths are 2.52 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to four equivalent Tb4+ and four equivalent As3- atoms. All As–As bond lengths are 2.77 Å. In the second As3- site, As3- is bonded in a 8-coordinate geometry to four equivalent Tb4+ and four equivalent Cu2+ atoms.
DOI: 10.17188/1287106
title: Materials Data on SrPSe3 by Materials Project

description: SrPSe3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sr–Se bond distances ranging from 3.21–3.39 Å. P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.20–2.22 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and one P4+ atom. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent Sr2+ and one P4+ atom. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent Sr2+ and one P4+ atom.
DOI: 10.17188/1287107
title: Materials Data on RbPrTe4 by Materials Project

description: RbPrTe4 crystallizes in the tetragonal P4/nbm space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight equivalent Te+1.25- atoms. All Rb–Te bond lengths are 3.84 Å. Pr4+ is bonded in a 8-coordinate geometry to eight equivalent Te+1.25- atoms. All Pr–Te bond lengths are 3.31 Å. Te+1.25- is bonded in a 5-coordinate geometry to two equivalent Rb1+, two equivalent Pr4+, and one Te+1.25- atom. The Te–Te bond length is 2.83 Å.
DOI: 10.17188/1287108
title: Materials Data on Ti by Materials Project

description: Ti crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 2-coordinate geometry to fourteen Ti atoms. There are two shorter (2.83 Å) and twelve longer (3.00 Å) Ti–Ti bond lengths. In the second Ti site, Ti is bonded in a 11-coordinate geometry to eleven Ti atoms. There are three shorter (2.64 Å) and two longer (2.83 Å) Ti–Ti bond lengths.
DOI: 10.17188/1287109
title: Materials Data on TlF by Materials Project

description: TlF is TlF-II structured and crystallizes in the orthorhombic Pbcm space group. The structure is two-dimensional and consists of one TlF sheet oriented in the (0, 0, 1) direction. Tl1+ is bonded in a 5-coordinate geometry to five equivalent F1- atoms. There are a spread of Tl–F bond distances ranging from 2.50–3.40 Å. F1- is bonded in a 4-coordinate geometry to five equivalent Tl1+ atoms.
DOI: 10.17188/1287118
title: Materials Data on K4GeH4N2O3 by Materials Project

description: K4GeN2H4O3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to one N3- and three O2- atoms. The K–N bond length is 2.89 Å. There are a spread of K–O bond distances ranging from 2.62–2.85 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.00 Å. In the third K1+ site, K1+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.70 Å) and one longer (2.72 Å) K–O bond lengths. In the fourth K1+ site, K1+ is bonded in a 2-coordinate geometry to two N3-, four H1+, and three O2- atoms. There are one shorter (2.78 Å) and one longer (2.86 Å) K–N bond lengths. There are a spread of K–H bond distances ranging from 2.80–2.97 Å. There are a spread of K–O bond distances ranging from 2.75–3.18 Å. Ge4+ is bonded in a tetrahedral geometry to one N3- and three O2- atoms. The Ge–N bond length is 1.96 Å. All Ge–O bond lengths are 1.77 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted water-like geometry to one K1+, one Ge4+, and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded in a water-like geometry to two K1+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to two equivalent K1+ and one N3- atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five K1+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five K1+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one Ge4+ atom.
DOI: 10.17188/1287127
title: Materials Data on NaCaMgAl(SiO3)4 by Materials Project

description: NaCaMgAl(SiO3)4 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.16–2.76 Å. Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.25–2.87 Å. Mg2+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Mg–O bond distances ranging from 1.93–2.22 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with two equivalent SiO5 trigonal bipyramids. There are a spread of Al–O bond distances ranging from 1.76–1.80 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and a cornercorner with one SiO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra, a cornercorner with one SiO4 tetrahedra, and corners with two equivalent SiO5 trigonal bipyramids. There are a spread of Si–O bond distances ranging from 1.60–1.75 Å. In the third Si4+ site, Si4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.56–1.62 Å. In the fourth Si4+ site, Si4+ is bonded to five O2- atoms to form SiO5 trigonal bipyramids that share corners with two equivalent AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.69–1.79 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Na1+ and one Si4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one Al3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Ca2+, and one Al3+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Mg2+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+, one Al3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ca2+, one Mg2+, and one Si4+ atom.
DOI: 10.17188/1287130
title: Materials Data on Li2H4(SO4)3 by Materials Project

description: Li2H4(SO4)3 crystallizes in the orthorhombic Pccn space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.05 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.72 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra. There is two shorter (1.44 Å) and two longer (1.56 Å) S–O bond length. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent LiO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.45–1.58 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one H1+, and one S6+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Li1+ and one S6+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one H1+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one Li1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a water-like geometry to one H1+ and one S6+ atom.
DOI: 10.17188/1287133
title: Materials Data on MgPHO9 by Materials Project

description: MgO6HPO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of one phosphonic acid molecule and one MgO6 framework. In the MgO6 framework, Mg is bonded in an octahedral geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.21–2.26 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Mg and one O atom. The O–O bond length is 1.27 Å. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Mg and one O atom. The O–O bond length is 1.26 Å. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Mg and one O atom. The O–O bond length is 1.27 Å. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Mg and one O atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Mg and one O atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Mg and one O atom.
DOI: 10.17188/1287134
title: Materials Data on Al2Si2H4O9 by Materials Project

description: Al2Si2O5(OH)4 crystallizes in the monoclinic Cc space group. The structure is two-dimensional and consists of eight hydrogen molecules and two Al2Si2HO9 sheets oriented in the (0, 0, 1) direction. In each Al2Si2HO9 sheet, there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Al–O bond distances ranging from 1.68–1.90 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form distorted AlO4 trigonal pyramids that share a cornercorner with one SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.71–2.02 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent SiO4 tetrahedra and a cornercorner with one AlO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one Si4+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Al3+ and one O2- atom. The O–O bond length is 1.38 Å. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Al3+ and one O2- atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two Al3+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two Al3+ atoms.
DOI: 10.17188/1287135
title: Materials Data on CuH4SeO5 by Materials Project

description: CuH4SeO5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Cu2+ is bonded in a square pyramidal geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.97–2.32 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. 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. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.74 Å) and one longer (1.75 Å) Se–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+, one H1+, and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+, one H1+, and one Se4+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Cu2+, one H1+, and one Se4+ atom.
DOI: 10.17188/1287136
title: Materials Data on Re2H6PbC(NO5)2 by Materials Project

description: Re2PbCH6(NO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Re2PbCH6(NO5)2 sheet oriented in the (1, 0, 0) direction. there are two inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.75 Å) and one longer (1.76 Å) Re–O bond length. In the second Re7+ site, Re7+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Re–O bond distances ranging from 1.74–1.77 Å. Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.55–2.78 Å. C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. Both C–N bond lengths are 1.35 Å. The C–O bond length is 1.29 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two equivalent H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth 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 ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re7+ and one Pb2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Re7+ and one Pb2+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Re7+ and one Pb2+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Re7+ and one Pb2+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Re7+ and one Pb2+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to two equivalent Pb2+ and one C4+ atom. In the tenth O2- site, O2- is bonded in a water-like geometry to one Pb2+ and two H1+ atoms.
DOI: 10.17188/1287137
title: Materials Data on BaB2H10O9 by Materials Project

description: BaB2(H3O4)2H2H2O crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four hydrogen molecules; four water molecules; and two BaB2(H3O4)2 sheets oriented in the (0, 0, 1) direction. In each BaB2(H3O4)2 sheet, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.59–3.19 Å. There are two inequivalent B3+ sites. In the first 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 1.35–1.42 Å. 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 1.34–1.43 Å. There are six 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 0.98 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 distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth 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 sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Ba2+, one B3+, and one H1+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one Ba2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one B3+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Ba2+, one B3+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to two equivalent Ba2+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one B3+ atom.