cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1208003
title: Materials Data on Pr(Sb3Os)4 by Materials Project

description: PrOs4Sb12 is Skutterudite-derived structured and crystallizes in the cubic Im-3 space group. The structure is three-dimensional and consists of two praseodymium molecules and one OsSb3 framework. In the OsSb3 framework, Os+0.75- is bonded to six equivalent Sb atoms to form corner-sharing OsSb6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Os–Sb bond lengths are 2.65 Å. Sb is bonded in a 2-coordinate geometry to two equivalent Os+0.75- and two equivalent Sb atoms. There are one shorter (2.96 Å) and one longer (3.02 Å) Sb–Sb bond lengths.
DOI: 10.17188/1208004
title: Materials Data on SnPS3 by Materials Project

description: SnPS3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two SnPS3 sheets oriented in the (0, 0, 1) direction. Sn2+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.79–3.14 Å. P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.03 Å) and one longer (2.05 Å) P–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Sn2+ and one P4+ atom. In the second S2- site, S2- is bonded in a distorted L-shaped geometry to one Sn2+ and one P4+ atom. In the third S2- site, S2- is bonded in a distorted water-like geometry to one Sn2+ and one P4+ atom.
DOI: 10.17188/1208005
title: Materials Data on V(CrC)2 by Materials Project

description: VCr2C2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. V2+ is bonded to four C4- atoms to form corner-sharing VC4 tetrahedra. There is two shorter (1.98 Å) and two longer (2.01 Å) V–C bond length. Cr3+ is bonded in a 5-coordinate geometry to five C4- atoms. There are a spread of Cr–C bond distances ranging from 1.99–2.50 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded in a 6-coordinate geometry to two equivalent V2+ and six equivalent Cr3+ atoms. In the second C4- site, C4- is bonded to two equivalent V2+ and four equivalent Cr3+ atoms to form a mixture of corner and edge-sharing CV2Cr4 octahedra. The corner-sharing octahedral tilt angles are 53°.
DOI: 10.17188/1208006
title: Materials Data on Ba(CuS)2 by Materials Project

description: BaCu2S2 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight equivalent S2- atoms. All Ba–S bond lengths are 3.28 Å. Cu1+ is bonded to four equivalent S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. All Cu–S bond lengths are 2.41 Å. S2- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four equivalent Cu1+ atoms.
DOI: 10.17188/1208007
title: Materials Data on Na8BeAl4Si7(ClO12)2 by Materials Project

description: Na8BeAl4Si7(O12Cl)2 crystallizes in the tetragonal P-4 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to three O2- and one Cl1- atom to form NaClO3 tetrahedra that share corners with two equivalent AlO4 tetrahedra, corners with three NaClO3 tetrahedra, and corners with four SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.41–2.55 Å. The Na–Cl bond length is 2.83 Å. In the second Na1+ site, Na1+ is bonded to three O2- and one Cl1- atom to form distorted NaClO3 tetrahedra that share a cornercorner with one BeO4 tetrahedra, corners with two equivalent AlO4 tetrahedra, corners with three NaClO3 tetrahedra, and corners with three SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.37–2.52 Å. The Na–Cl bond length is 2.99 Å. Be2+ is bonded to four equivalent O2- atoms to form BeO4 tetrahedra that share corners with four equivalent NaClO3 tetrahedra and corners with four equivalent SiO4 tetrahedra. All Be–O bond lengths are 1.64 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four NaClO3 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.76 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with four equivalent NaClO3 tetrahedra and corners with four equivalent SiO4 tetrahedra. All Si–O bond lengths are 1.63 Å. In the second Si4+ site, Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with four equivalent NaClO3 tetrahedra and corners with four equivalent AlO4 tetrahedra. All Si–O bond lengths are 1.63 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra, a cornercorner with one SiO4 tetrahedra, corners with two equivalent AlO4 tetrahedra, and corners with four NaClO3 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.69 Å. In the fourth Si4+ site, Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with four equivalent NaClO3 tetrahedra and corners with four equivalent AlO4 tetrahedra. All Si–O bond lengths are 1.64 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Be2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. Cl1- is bonded in a tetrahedral geometry to four Na1+ atoms.
DOI: 10.17188/1208008
title: Materials Data on Ca(CoGe)2 by Materials Project

description: Ca(CoGe)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eight equivalent Co and eight equivalent Ge atoms. All Ca–Co bond lengths are 3.27 Å. All Ca–Ge bond lengths are 3.13 Å. Co is bonded to four equivalent Ca and four equivalent Ge atoms to form a mixture of distorted corner, edge, and face-sharing CoCa4Ge4 tetrahedra. All Co–Ge bond lengths are 2.34 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Ca, four equivalent Co, and one Ge atom. The Ge–Ge bond length is 2.73 Å.
DOI: 10.17188/1208009
title: Materials Data on NaYTiNbO6F by Materials Project

description: NaYTiNbO6F crystallizes in the tetragonal P4_122 space group. The structure is three-dimensional. Na1+ is bonded to six O2- and two equivalent F1- atoms to form distorted NaO6F2 hexagonal bipyramids that share edges with two equivalent NaO6F2 hexagonal bipyramids, edges with two equivalent TiO6 octahedra, and edges with four equivalent NbO6 octahedra. There are a spread of Na–O bond distances ranging from 2.59–2.73 Å. Both Na–F bond lengths are 2.27 Å. Y3+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Y–O bond distances ranging from 2.33–2.76 Å. Both Y–F bond lengths are 2.25 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent NbO6 octahedra, and edges with two equivalent NaO6F2 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–48°. There are a spread of Ti–O bond distances ranging from 1.92–2.02 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent TiO6 octahedra, and edges with four equivalent NaO6F2 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–48°. There are two shorter (1.99 Å) and four longer (2.01 Å) Nb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Y3+, one Ti4+, and one Nb5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Y3+, one Ti4+, and one Nb5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Y3+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent Nb5+ atoms. F1- is bonded to two equivalent Na1+ and two equivalent Y3+ atoms to form corner-sharing FNa2Y2 tetrahedra.
DOI: 10.17188/1208010
title: Materials Data on CoSe by Materials Project

description: CoSe is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Co2+ is bonded to six equivalent Se2- atoms to form a mixture of corner, edge, and face-sharing CoSe6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Co–Se bond lengths are 2.46 Å. Se2- is bonded in a 6-coordinate geometry to six equivalent Co2+ atoms.
DOI: 10.17188/1208011
title: Materials Data on BeAlB by Materials Project

description: AlBeB is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Be is bonded to four equivalent B atoms to form BeB4 tetrahedra that share corners with four equivalent AlB4 tetrahedra, corners with twelve equivalent BeB4 tetrahedra, and edges with six equivalent AlB4 tetrahedra. All Be–B bond lengths are 2.15 Å. Al is bonded to four equivalent B atoms to form AlB4 tetrahedra that share corners with four equivalent BeB4 tetrahedra, corners with twelve equivalent AlB4 tetrahedra, and edges with six equivalent BeB4 tetrahedra. All Al–B bond lengths are 2.15 Å. B is bonded in a body-centered cubic geometry to four equivalent Be and four equivalent Al atoms.
DOI: 10.17188/1208012
title: Materials Data on K2S2O5 by Materials Project

description: K2S2O5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to seven O2- atoms to form distorted edge-sharing KO7 pentagonal bipyramids. There are a spread of K–O bond distances ranging from 2.74–3.00 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.86–3.27 Å. There are two inequivalent S4+ sites. In the first S4+ site, S4+ is bonded in a water-like geometry to two equivalent O2- atoms. Both S–O bond lengths are 1.51 Å. In the second S4+ site, S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All S–O bond lengths are 1.49 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one S4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one S4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one S4+ atom.
DOI: 10.17188/1208013
title: Materials Data on KAsF6 by Materials Project

description: KAsF6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent F1- atoms to form KF12 cuboctahedra that share corners with six equivalent AsF6 octahedra, edges with six equivalent KF12 cuboctahedra, and faces with two equivalent AsF6 octahedra. The corner-sharing octahedral tilt angles are 33°. There are six shorter (2.96 Å) and six longer (3.03 Å) K–F bond lengths. As5+ is bonded to six equivalent F1- atoms to form AsF6 octahedra that share corners with six equivalent KF12 cuboctahedra and faces with two equivalent KF12 cuboctahedra. All As–F bond lengths are 1.78 Å. F1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one As5+ atom.
DOI: 10.17188/1208014
title: Materials Data on FeAs by Materials Project

description: FeAs is Modderite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Fe3+ is bonded to six equivalent As3- atoms to form a mixture of distorted corner, edge, and face-sharing FeAs6 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. There are a spread of Fe–As bond distances ranging from 2.32–2.50 Å. As3- is bonded in a 6-coordinate geometry to six equivalent Fe3+ atoms.
DOI: 10.17188/1208015
title: Materials Data on EuTaO4 by Materials Project

description: EuTaO4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Eu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.38–2.55 Å. Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.88–2.33 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Eu3+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Eu3+ and one Ta5+ atom.
DOI: 10.17188/1208016
title: Materials Data on SrTeO4 by Materials Project

description: SrTeO4 is zeta iron carbide-derived structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with four equivalent SrO6 octahedra, corners with six equivalent TeO6 octahedra, and an edgeedge with one TeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Sr–O bond distances ranging from 2.53–2.59 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent SrO6 octahedra, an edgeedge with one SrO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Te–O bond distances ranging from 1.88–2.05 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sr2+ and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+ and two equivalent Te6+ atoms.
DOI: 10.17188/1208017
title: Materials Data on Sm(SiPd)2 by Materials Project

description: SmPd2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sm2+ is bonded to eight equivalent Si4- atoms to form SmSi8 hexagonal bipyramids that share corners with sixteen equivalent PdSi4 tetrahedra, edges with four equivalent SmSi8 hexagonal bipyramids, edges with eight equivalent PdSi4 tetrahedra, and faces with four equivalent SmSi8 hexagonal bipyramids. All Sm–Si bond lengths are 3.20 Å. Pd3+ is bonded to four equivalent Si4- atoms to form PdSi4 tetrahedra that share corners with eight equivalent SmSi8 hexagonal bipyramids, corners with four equivalent PdSi4 tetrahedra, edges with four equivalent SmSi8 hexagonal bipyramids, and edges with four equivalent PdSi4 tetrahedra. All Pd–Si bond lengths are 2.48 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Sm2+, four equivalent Pd3+, and one Si4- atom. The Si–Si bond length is 2.36 Å.
DOI: 10.17188/1208018
title: Materials Data on NaSi2Pd3 by Materials Project

description: NaPd3Si2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 12-coordinate geometry to six Pd and six Si atoms. There are four shorter (3.11 Å) and two longer (3.29 Å) Na–Pd bond lengths. There are a spread of Na–Si bond distances ranging from 3.16–3.36 Å. In the second Na site, Na is bonded in a 10-coordinate geometry to eight Pd and four Si atoms. There are a spread of Na–Pd bond distances ranging from 3.14–3.36 Å. There are two shorter (3.18 Å) and two longer (3.43 Å) Na–Si bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 6-coordinate geometry to two Na and four Si atoms. There are a spread of Pd–Si bond distances ranging from 2.42–2.56 Å. In the second Pd site, Pd is bonded in a 4-coordinate geometry to three Na and four Si atoms. There are two shorter (2.46 Å) and two longer (2.56 Å) Pd–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to two Na, six Pd, and one Si atom. The Si–Si bond length is 2.61 Å. In the second Si site, Si is bonded in a 10-coordinate geometry to three Na, six Pd, and one Si atom.
DOI: 10.18157/qogbasjan21
title: QoG Basic Dataset 2021
DOI: 10.17188/1208027
title: Materials Data on CaGe2O5 by Materials Project

description: CaGe2O5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.57 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to five O2- atoms to form distorted GeO5 square pyramids that share corners with four equivalent GeO6 octahedra and an edgeedge with one GeO5 square pyramid. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Ge–O bond distances ranging from 1.85–1.90 Å. In the second Ge4+ site, Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with four equivalent GeO5 square pyramids and edges with two equivalent GeO6 octahedra. There is four shorter (1.91 Å) and two longer (1.97 Å) Ge–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ge4+ atoms. In the second O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Ge4+ atoms to form a mixture of distorted edge and corner-sharing OCa2Ge2 trigonal pyramids. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Ge4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two Ge4+ atoms.
DOI: 10.17188/1208028
title: Materials Data on PrMg3 by Materials Project

description: Mg3Pr is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 8-coordinate geometry to eight equivalent Mg and six equivalent Pr atoms. All Mg–Mg bond lengths are 3.22 Å. All Mg–Pr bond lengths are 3.72 Å. In the second Mg site, Mg is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Pr atoms. All Mg–Pr bond lengths are 3.22 Å. Pr is bonded in a distorted body-centered cubic geometry to fourteen Mg atoms.
DOI: 10.17188/1208029
title: Materials Data on GaCuO2 by Materials Project

description: CuGaO2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.87 Å. Ga3+ is bonded to six equivalent O2- atoms to form edge-sharing GaO6 octahedra. All Ga–O bond lengths are 2.02 Å. O2- is bonded to one Cu1+ and three equivalent Ga3+ atoms to form a mixture of distorted edge and corner-sharing OGa3Cu tetrahedra.
DOI: 10.17188/1208030
title: Materials Data on KCu2H20N3(Cl2O)4 by Materials Project

description: KCu2H8(OCl2)4(NH4)3 crystallizes in the tetragonal P-4 space group. The structure is two-dimensional and consists of three ammonium molecules and one KCu2H8(OCl2)4 sheet oriented in the (0, 0, 1) direction. In the KCu2H8(OCl2)4 sheet, K1+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are four shorter (3.34 Å) and four longer (3.42 Å) K–Cl bond lengths. Cu2+ is bonded in a distorted square co-planar geometry to two O2- and two equivalent Cl1- atoms. Both Cu–O bond lengths are 1.97 Å. Both Cu–Cl bond lengths are 2.27 Å. There are two 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two equivalent H1+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one K1+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one K1+ and one Cu2+ atom.
DOI: 10.17188/1208031
title: Materials Data on LaSi2Pt by Materials Project

description: LaPtSi2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. La2+ is bonded in a 4-coordinate geometry to four equivalent Pt2- atoms. All La–Pt bond lengths are 3.31 Å. Pt2- is bonded in a 5-coordinate geometry to four equivalent La2+ and five Si atoms. There are a spread of Pt–Si bond distances ranging from 2.44–2.48 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four equivalent Pt2- atoms to form a mixture of edge and corner-sharing SiPt4 tetrahedra. In the second Si site, Si is bonded in a distorted trigonal planar geometry to one Pt2- and two equivalent Si atoms. Both Si–Si bond lengths are 2.47 Å.
DOI: 10.17188/1208032
title: Materials Data on Ho2CdSe4 by Materials Project

description: Ho2CdSe4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ho3+ is bonded to six equivalent Se2- atoms to form HoSe6 octahedra that share corners with six equivalent CdSe4 tetrahedra and edges with six equivalent HoSe6 octahedra. All Ho–Se bond lengths are 2.86 Å. Cd2+ is bonded to four equivalent Se2- atoms to form CdSe4 tetrahedra that share corners with twelve equivalent HoSe6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Cd–Se bond lengths are 2.70 Å. Se2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ho3+ and one Cd2+ atom.
DOI: 10.17188/1208033
title: Materials Data on Sr2SnO4 by Materials Project

description: Sr2SnO4 crystallizes in the orthorhombic Pccn space group. The structure is three-dimensional. Sr2+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–2.96 Å. Sn4+ is bonded to six O2- atoms to form corner-sharing SnO6 octahedra. The corner-sharing octahedra tilt angles range from 1–21°. There are four shorter (2.08 Å) and two longer (2.11 Å) Sn–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Sr2+ and one Sn4+ atom. In the second O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Sn4+ atoms to form a mixture of distorted corner and edge-sharing OSr4Sn2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Sr2+ and two equivalent Sn4+ atoms.
DOI: 10.17188/1208034
title: Materials Data on TbNiGe2 by Materials Project

description: TbNiGe2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tb is bonded in a 4-coordinate geometry to four equivalent Ni and ten Ge atoms. All Tb–Ni bond lengths are 3.18 Å. There are a spread of Tb–Ge bond distances ranging from 3.12–3.24 Å. Ni is bonded in a 9-coordinate geometry to four equivalent Tb and five Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.30–2.39 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to six equivalent Tb, one Ni, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.52 Å. In the second Ge site, Ge is bonded in a 12-coordinate geometry to four equivalent Tb and four equivalent Ni atoms.