cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1653204
title: Materials Data on Mg3Si4 by Materials Project

description: Mg5Si7MgSi crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one MgSi cluster and one Mg5Si7 sheet oriented in the (0, -1, 1) direction. In the MgSi cluster, Mg is bonded in a 1-coordinate geometry to one Si atom. The Mg–Si bond length is 1.96 Å. Si is bonded in a distorted single-bond geometry to one Mg atom. In the Mg5Si7 sheet, there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted single-bond geometry to one Si atom. The Mg–Si bond length is 1.76 Å. In the second Mg site, Mg is bonded in a 1-coordinate geometry to one Mg and one Si atom. The Mg–Mg bond length is 1.76 Å. The Mg–Si bond length is 1.98 Å. In the third Mg site, Mg is bonded in a distorted single-bond geometry to two Si atoms. There are one shorter (2.13 Å) and one longer (3.11 Å) Mg–Si bond lengths. In the fourth Mg site, Mg is bonded in a single-bond geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 1.70–3.24 Å. In the fifth Mg site, Mg is bonded in a 1-coordinate geometry to one Mg and four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.31–2.97 Å. There are seven inequivalent Si sites. In the first Si site, Si is bonded in a 5-coordinate geometry to one Mg and two Si atoms. There is one shorter (1.70 Å) and one longer (1.85 Å) Si–Si bond length. In the second Si site, Si is bonded in a distorted single-bond geometry to one Mg atom. In the third Si site, Si is bonded in a 4-coordinate geometry to two equivalent Mg and two Si atoms. The Si–Si bond length is 2.38 Å. In the fourth Si site, Si is bonded in a distorted single-bond geometry to one Mg and one Si atom. In the fifth Si site, Si is bonded in a 1-coordinate geometry to four Mg and two Si atoms. The Si–Si bond length is 2.62 Å. In the sixth Si site, Si is bonded in a 2-coordinate geometry to two Mg atoms. In the seventh Si site, Si is bonded in a 1-coordinate geometry to one Mg and one Si atom.
DOI: 10.17188/1653205
title: Materials Data on Na2LiTlCl6 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1653206
title: Materials Data on Zr3TePb4O13 by Materials Project

description: Zr3Pb4TeO13 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with four equivalent ZrO6 octahedra, and edges with six PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 41–50°. There are a spread of Zr–O bond distances ranging from 2.10–2.17 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to seven O2- atoms to form distorted PbO7 hexagonal pyramids that share corners with three PbO7 hexagonal pyramids, edges with three PbO7 hexagonal pyramids, edges with two equivalent TeO6 octahedra, and edges with four equivalent ZrO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.32–2.78 Å. In the second Pb2+ site, Pb2+ is bonded to seven O2- atoms to form distorted PbO7 hexagonal pyramids that share corners with three equivalent PbO7 hexagonal pyramids, edges with three equivalent PbO7 hexagonal pyramids, and edges with six equivalent ZrO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.39–2.75 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent ZrO6 octahedra and edges with six equivalent PbO7 hexagonal pyramids. The corner-sharing octahedral tilt angles are 41°. There is three shorter (1.94 Å) and three longer (1.95 Å) Te–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a tetrahedral geometry to four Pb2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Zr4+ and two Pb2+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zr4+, two equivalent Pb2+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Zr4+ and two Pb2+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zr4+, two equivalent Pb2+, and one Te6+ atom.
DOI: 10.17188/1653208
title: Materials Data on Tb2Ge6Au by Materials Project

description: Tb2AuGe6 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Tb–Ge bond distances ranging from 3.02–3.12 Å. In the second Tb site, Tb is bonded in a 8-coordinate geometry to four equivalent Au and ten Ge atoms. All Tb–Au bond lengths are 3.21 Å. There are a spread of Tb–Ge bond distances ranging from 3.15–3.56 Å. Au is bonded in a 9-coordinate geometry to four equivalent Tb and five Ge atoms. There are one shorter (2.48 Å) and four longer (2.60 Å) Au–Ge bond lengths. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Tb, two equivalent Au, and one Ge atom. The Ge–Ge bond length is 2.51 Å. In the second Ge site, Ge is bonded in a 7-coordinate geometry to two equivalent Tb and five Ge atoms. All Ge–Ge bond lengths are 2.93 Å. In the third Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Tb, two equivalent Au, and one Ge atom. The Ge–Ge bond length is 2.52 Å. In the fourth Ge site, Ge is bonded in a 7-coordinate geometry to two equivalent Tb and five Ge atoms. In the fifth Ge site, Ge is bonded in a 1-coordinate geometry to six Tb, one Au, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.56 Å. In the sixth Ge site, Ge is bonded in a 8-coordinate geometry to six Tb and two equivalent Ge atoms.
DOI: 10.17188/1653209
title: Materials Data on ErAlCu by Materials Project

description: ErCuAl crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Er is bonded in a 5-coordinate geometry to five Cu and six equivalent Al atoms. There are one shorter (2.88 Å) and four longer (2.90 Å) Er–Cu bond lengths. There are two shorter (3.16 Å) and four longer (3.21 Å) Er–Al bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 9-coordinate geometry to three equivalent Er and six equivalent Al atoms. All Cu–Al bond lengths are 2.59 Å. In the second Cu site, Cu is bonded in a 9-coordinate geometry to six equivalent Er and three equivalent Al atoms. All Cu–Al bond lengths are 2.73 Å. Al is bonded in a 12-coordinate geometry to six equivalent Er, four Cu, and two equivalent Al atoms. Both Al–Al bond lengths are 2.83 Å.
DOI: 10.17188/1653210
title: Materials Data on U3CrSb5 by Materials Project

description: U3CrSb5 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. U4+ is bonded in a 9-coordinate geometry to nine Sb3- atoms. There are a spread of U–Sb bond distances ranging from 3.10–3.29 Å. Cr3+ is bonded to six equivalent Sb3- atoms to form face-sharing CrSb6 octahedra. All Cr–Sb bond lengths are 2.79 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded to five equivalent U4+ and two equivalent Cr3+ atoms to form a mixture of distorted corner, edge, and face-sharing SbU5Cr2 pentagonal bipyramids. In the second Sb3- site, Sb3- is bonded in a 8-coordinate geometry to six equivalent U4+ and two equivalent Sb3- atoms. Both Sb–Sb bond lengths are 3.06 Å.
DOI: 10.17188/1653211
title: Materials Data on Rb2NiH8(CO5)2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1653212
title: Materials Data on Zn(GaS2)2 by Materials Project

description: ZnGa2S4 crystallizes in the tetragonal P-42m space group. The structure is three-dimensional. Zn2+ is bonded to four equivalent S2- atoms to form ZnS4 tetrahedra that share corners with eight equivalent GaS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. Ga3+ is bonded to four equivalent S2- atoms to form GaS4 tetrahedra that share corners with four equivalent ZnS4 tetrahedra and corners with four equivalent GaS4 tetrahedra. All Ga–S bond lengths are 2.32 Å. S2- is bonded in a trigonal non-coplanar geometry to one Zn2+ and two equivalent Ga3+ atoms.
DOI: 10.17188/1653213
title: Materials Data on K8Zr6BeBr20 by Materials Project

description: K8BeZr6Br20 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K is bonded in a 4-coordinate geometry to four Br atoms. There are one shorter (3.15 Å) and three longer (3.37 Å) K–Br bond lengths. Be is bonded to six equivalent Zr atoms to form BeZr6 octahedra that share corners with six equivalent BrK4Zr square pyramids. All Be–Zr bond lengths are 2.40 Å. Zr is bonded to one Be and five Br atoms to form a mixture of corner and edge-sharing ZrBeBr5 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.75 Å) and one longer (2.88 Å) Zr–Br bond lengths. There are three inequivalent Br sites. In the first Br site, Br is bonded to four equivalent K and one Zr atom to form distorted BrK4Zr square pyramids that share a cornercorner with one BeZr6 octahedra, corners with four equivalent BrK4 tetrahedra, and edges with four equivalent BrK4Zr square pyramids. The corner-sharing octahedral tilt angles are 0°. In the second Br site, Br is bonded to four equivalent K atoms to form corner-sharing BrK4 tetrahedra. In the third Br site, Br is bonded in a distorted L-shaped geometry to two equivalent Zr atoms.
DOI: 10.17188/1653214
title: Materials Data on Ca3Fe2(Si2O7)2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1653215
title: Materials Data on Ho(BRu)4 by Materials Project

description: Ho(RuB)4 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. Ho3+ is bonded in a 12-coordinate geometry to twelve equivalent B3- atoms. There are a spread of Ho–B bond distances ranging from 2.95–3.22 Å. Ru+2.25+ is bonded to five equivalent B3- atoms to form a mixture of distorted corner and edge-sharing RuB5 trigonal bipyramids. There are a spread of Ru–B bond distances ranging from 2.15–2.29 Å. B3- is bonded in a 6-coordinate geometry to three equivalent Ho3+, five equivalent Ru+2.25+, and one B3- atom. The B–B bond length is 1.79 Å.
DOI: 10.17188/1653216
title: Materials Data on AcSm3 by Materials Project

description: AcSm3 is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ac is bonded to twelve Sm atoms to form AcSm12 cuboctahedra that share corners with four equivalent AcSm12 cuboctahedra, corners with eight equivalent SmAc4Sm8 cuboctahedra, edges with eight equivalent AcSm12 cuboctahedra, edges with sixteen equivalent SmAc4Sm8 cuboctahedra, faces with four equivalent AcSm12 cuboctahedra, and faces with fourteen SmAc4Sm8 cuboctahedra. There are four shorter (3.71 Å) and eight longer (3.72 Å) Ac–Sm bond lengths. There are two inequivalent Sm sites. In the first Sm site, Sm is bonded to four equivalent Ac and eight Sm atoms to form SmAc4Sm8 cuboctahedra that share corners with twelve equivalent SmAc4Sm8 cuboctahedra, edges with eight equivalent AcSm12 cuboctahedra, edges with sixteen SmAc4Sm8 cuboctahedra, faces with four equivalent AcSm12 cuboctahedra, and faces with fourteen SmAc4Sm8 cuboctahedra. There are four shorter (3.71 Å) and four longer (3.72 Å) Sm–Sm bond lengths. In the second Sm site, Sm is bonded to four equivalent Ac and eight equivalent Sm atoms to form SmAc4Sm8 cuboctahedra that share corners with four equivalent SmAc4Sm8 cuboctahedra, corners with eight equivalent AcSm12 cuboctahedra, edges with twenty-four SmAc4Sm8 cuboctahedra, faces with six equivalent AcSm12 cuboctahedra, and faces with twelve SmAc4Sm8 cuboctahedra.
DOI: 10.17188/1653217
title: Materials Data on LiV2Zn2(SiO5)2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1653218
title: Materials Data on LiNiPO4 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1653219
title: Materials Data on Co2OF3 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1653220
title: Materials Data on Eu2ZnGe3 by Materials Project

description: Eu2ZnGe3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Eu sites. In the first Eu site, Eu is bonded in a 12-coordinate geometry to two equivalent Zn and ten Ge atoms. There are one shorter (3.19 Å) and one longer (3.57 Å) Eu–Zn bond lengths. There are a spread of Eu–Ge bond distances ranging from 3.12–3.53 Å. In the second Eu site, Eu is bonded in a 12-coordinate geometry to two equivalent Zn and eight Ge atoms. Both Eu–Zn bond lengths are 3.15 Å. There are a spread of Eu–Ge bond distances ranging from 3.13–3.52 Å. Zn is bonded in a 3-coordinate geometry to four Eu and three Ge atoms. There are two shorter (2.46 Å) and one longer (2.48 Å) Zn–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to six Eu, one Zn, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.54 Å. In the second Ge site, Ge is bonded in a 1-coordinate geometry to six Eu, one Zn, and two Ge atoms. The Ge–Ge bond length is 2.52 Å.
DOI: 10.17188/1653221
title: Materials Data on LiMn3O4 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1653223
title: Materials Data on Li6Fe3Co(PO4)6 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1653224
title: Materials Data on Al3P3C4NO13 by Materials Project

description: C2N(AlPO4)3C2O is Low Tridymite-derived structured and crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional and consists of four dimethyl ether molecules, four n-methyl methanimine molecules, and one AlPO4 framework. In the AlPO4 framework, there are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four PO4 tetrahedra. There is two shorter (1.75 Å) and two longer (1.76 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four PO4 tetrahedra. There is two shorter (1.75 Å) and two longer (1.76 Å) Al–O bond length. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.76 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 four AlO4 tetrahedra. There is two shorter (1.53 Å) and two longer (1.54 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four AlO4 tetrahedra. All P–O bond lengths are 1.54 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a linear geometry to one Al3+ and one P5+ atom.
DOI: 10.17188/1653225
title: Materials Data on As2Se3 by Materials Project

description: As2Se3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two As2Se3 sheets oriented in the (1, 0, 0) direction. there are two inequivalent As3+ sites. In the first As3+ site, As3+ is bonded to six Se2- atoms to form edge-sharing AsSe6 octahedra. There are a spread of As–Se bond distances ranging from 2.58–2.85 Å. In the second As3+ site, As3+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of As–Se bond distances ranging from 2.45–3.19 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three As3+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to five As3+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent As3+ atoms.
DOI: 10.17188/1653226
title: Materials Data on Ca3Si4(NiO7)2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1653227
title: Materials Data on LuCo4B by Materials Project

description: LuCo4B crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 6-coordinate geometry to six equivalent Co atoms. All Lu–Co bond lengths are 2.86 Å. In the second Lu site, Lu is bonded in a 12-coordinate geometry to twelve equivalent Co and six equivalent B atoms. All Lu–Co bond lengths are 2.88 Å. All Lu–B bond lengths are 2.86 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to three equivalent Lu and six equivalent Co atoms. All Co–Co bond lengths are 2.43 Å. In the second Co site, Co is bonded in a distorted L-shaped geometry to two equivalent Lu, two equivalent Co, and two equivalent B atoms. Both Co–B bond lengths are 2.04 Å. B is bonded in a 6-coordinate geometry to three equivalent Lu and six equivalent Co atoms.
DOI: 10.17188/1653228
title: Materials Data on NaCo(N2O3)4 by Materials Project

description: Na(Na(NO3)4)3(Co)4(N2)5(N5O6)2 crystallizes in the cubic P23 space group. The structure is zero-dimensional and consists of ten ammonia molecules, four cobalt molecules, one sodium molecule, one N5O6 cluster, and three Na(NO3)4 clusters. In the N5O6 cluster, there are two inequivalent N+2.50+ sites. In the first N+2.50+ site, N+2.50+ is bonded in a 2-coordinate geometry to two equivalent O2- atoms. Both N–O bond lengths are 2.11 Å. In the second N+2.50+ site, N+2.50+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All N–O bond lengths are 1.27 Å. O2- is bonded in a distorted single-bond geometry to two N+2.50+ atoms. In each Na(NO3)4 cluster, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.68 Å) and four longer (2.72 Å) Na–O bond lengths. There are two inequivalent N+2.50+ sites. In the first N+2.50+ site, N+2.50+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.24 Å. In the second N+2.50+ site, N+2.50+ is bonded in a water-like geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.37 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one N+2.50+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one N+2.50+, and one O2- atom. The O–O bond length is 1.32 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one O2- atom.
DOI: 10.17188/1653229
title: Materials Data on CrFeAs by Materials Project

description: CrFeAs crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Cr is bonded in a 5-coordinate geometry to five As atoms. There are one shorter (2.50 Å) and four longer (2.60 Å) Cr–As bond lengths. Fe is bonded in a 4-coordinate geometry to four As atoms. There are two shorter (2.33 Å) and two longer (2.37 Å) Fe–As bond lengths. There are two inequivalent As sites. In the first As site, As is bonded in a distorted q6 geometry to three equivalent Cr and six equivalent Fe atoms. In the second As site, As is bonded in a 9-coordinate geometry to six equivalent Cr and three equivalent Fe atoms.
DOI: 10.17188/1653230
title: Materials Data on CaZnPb by Materials Project

description: CaZnPb is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ca is bonded to six equivalent Zn and six equivalent Pb atoms to form a mixture of edge and face-sharing CaZn6Pb6 cuboctahedra. All Ca–Zn bond lengths are 3.40 Å. All Ca–Pb bond lengths are 3.40 Å. Zn is bonded in a distorted trigonal planar geometry to six equivalent Ca and three equivalent Pb atoms. All Zn–Pb bond lengths are 2.76 Å. Pb is bonded in a 3-coordinate geometry to six equivalent Ca and three equivalent Zn atoms.
DOI: 10.17188/1653231
title: Materials Data on MnGeO3 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations