cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1680918
title: Materials Data on Y7(TeAu)2 by Materials Project

description: Y7(AuTe)2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are four inequivalent Y sites. In the first Y site, Y is bonded to two equivalent Au and three Te atoms to form a mixture of distorted corner, edge, and face-sharing YTe3Au2 trigonal bipyramids. Both Y–Au bond lengths are 2.97 Å. There are one shorter (3.13 Å) and two longer (3.21 Å) Y–Te bond lengths. In the second Y site, Y is bonded in a 4-coordinate geometry to three equivalent Au and one Te atom. There are two shorter (2.94 Å) and one longer (3.21 Å) Y–Au bond lengths. The Y–Te bond length is 3.19 Å. In the third Y site, Y is bonded in a 4-coordinate geometry to two equivalent Au and two equivalent Te atoms. Both Y–Au bond lengths are 3.01 Å. Both Y–Te bond lengths are 3.15 Å. In the fourth Y site, Y is bonded in a 5-coordinate geometry to three Te atoms. There are two shorter (3.26 Å) and one longer (3.34 Å) Y–Te bond lengths. Au is bonded in a 7-coordinate geometry to seven Y atoms. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 8-coordinate geometry to eight Y atoms. In the second Te site, Te is bonded in a 7-coordinate geometry to seven Y atoms.
DOI: 10.17188/1680919
title: Materials Data on Ti2VTc by Materials Project

description: Ti2VTc crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ti2VTc ribbons oriented in the (1, 0, 0) direction. Ti is bonded in a linear geometry to one V and one Tc atom. The Ti–V bond length is 2.70 Å. The Ti–Tc bond length is 2.14 Å. V is bonded in a linear geometry to two equivalent Ti atoms. Tc is bonded in a linear geometry to two equivalent Ti atoms.
DOI: 10.17188/1680920
title: Materials Data on NdO3 by Materials Project

description: NdO3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one NdO3 sheet oriented in the (2, 0, -1) direction. Nd is bonded to eight O atoms to form NdO8 hexagonal bipyramids that share corners with six ONd3O trigonal pyramids, edges with three equivalent NdO8 hexagonal bipyramids, and faces with two equivalent NdO8 hexagonal bipyramids. There are a spread of Nd–O bond distances ranging from 2.33–2.58 Å. There are three inequivalent O sites. In the first O site, O is bonded to three equivalent Nd and one O atom to form distorted ONd3O trigonal pyramids that share corners with three equivalent NdO8 hexagonal bipyramids, corners with four ONd3O trigonal pyramids, edges with four ONd3O trigonal pyramids, and a faceface with one ONd3O trigonal pyramid. The O–O bond length is 1.53 Å. In the second O site, O is bonded in a 2-coordinate geometry to two equivalent Nd and one O atom. The O–O bond length is 1.54 Å. In the third O site, O is bonded to three equivalent Nd and one O atom to form distorted ONd3O trigonal pyramids that share corners with three equivalent NdO8 hexagonal bipyramids, corners with four ONd3O trigonal pyramids, edges with four ONd3O trigonal pyramids, and a faceface with one ONd3O trigonal pyramid.
DOI: 10.17188/1680921
title: Materials Data on Nd(Mo3Se4)2 by Materials Project

description: Nd(Mo3Se4)2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Nd3+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are two shorter (2.88 Å) and six longer (3.14 Å) Nd–Se bond lengths. Mo+2.17+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.53–2.77 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to one Nd3+ and three equivalent Mo+2.17+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to one Nd3+ and four equivalent Mo+2.17+ atoms.
DOI: 10.17188/1680922
title: Materials Data on KCeMg14 by Materials Project

description: KMg14Ce crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. K is bonded to twelve Mg atoms to form KMg12 cuboctahedra that share corners with six equivalent KMg12 cuboctahedra, faces with two equivalent CeMg12 cuboctahedra, and faces with six equivalent MgMg12 cuboctahedra. There are six shorter (3.49 Å) and six longer (3.56 Å) K–Mg bond lengths. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted linear geometry to two equivalent K and two equivalent Mg atoms. Both Mg–Mg bond lengths are 3.45 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg and two equivalent Ce atoms. There are a spread of Mg–Mg bond distances ranging from 3.32–3.48 Å. Both Mg–Ce bond lengths are 3.56 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to one K, four Mg, and one Ce atom. Both Mg–Mg bond lengths are 3.56 Å. The Mg–Ce bond length is 3.35 Å. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form distorted MgMg12 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, faces with two equivalent MgMg12 cuboctahedra, faces with three equivalent KMg12 cuboctahedra, and faces with three equivalent CeMg12 cuboctahedra. Ce is bonded to twelve Mg atoms to form CeMg12 cuboctahedra that share corners with six equivalent CeMg12 cuboctahedra, faces with two equivalent KMg12 cuboctahedra, and faces with six equivalent MgMg12 cuboctahedra.
DOI: 10.17188/1680923
title: Materials Data on Th2Ni7 by Materials Project

description: Th2Ni7 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are seven inequivalent Th sites. In the first Th site, Th is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Th–Ni bond distances ranging from 2.88–3.33 Å. In the second Th site, Th is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Th–Ni bond distances ranging from 2.88–3.33 Å. In the third Th site, Th is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of Th–Ni bond distances ranging from 2.82–3.26 Å. In the fourth Th site, Th is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Th–Ni bond distances ranging from 2.88–3.33 Å. In the fifth Th site, Th is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Th–Ni bond distances ranging from 2.88–3.33 Å. In the sixth Th site, Th is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Th–Ni bond distances ranging from 2.88–3.33 Å. In the seventh Th site, Th is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Th–Ni bond distances ranging from 2.88–3.33 Å. There are seven inequivalent Ni sites. In the first Ni site, Ni is bonded to four Th and eight Ni atoms to form NiTh4Ni8 cuboctahedra that share corners with sixteen NiTh4Ni8 cuboctahedra, edges with ten NiTh4Ni8 cuboctahedra, and faces with ten NiTh5Ni7 cuboctahedra. There are four shorter (2.49 Å) and four longer (2.50 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to five Th and seven Ni atoms to form distorted NiTh5Ni7 cuboctahedra that share corners with seventeen NiTh4Ni8 cuboctahedra, edges with eight NiTh4Ni8 cuboctahedra, and faces with fourteen NiTh5Ni7 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.47–2.57 Å. In the third Ni site, Ni is bonded to four Th and eight Ni atoms to form a mixture of edge, face, and corner-sharing NiTh4Ni8 cuboctahedra. There are four shorter (2.49 Å) and four longer (2.50 Å) Ni–Ni bond lengths. In the fourth Ni site, Ni is bonded to four Th and eight Ni atoms to form NiTh4Ni8 cuboctahedra that share corners with sixteen NiTh4Ni8 cuboctahedra, edges with ten NiTh4Ni8 cuboctahedra, and faces with ten NiTh5Ni7 cuboctahedra. There are four shorter (2.49 Å) and four longer (2.50 Å) Ni–Ni bond lengths. In the fifth Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Th and nine Ni atoms. All Ni–Ni bond lengths are 2.87 Å. In the sixth Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Th and nine Ni atoms. In the seventh Ni site, Ni is bonded to six equivalent Th and six equivalent Ni atoms to form NiTh6Ni6 cuboctahedra that share corners with twelve equivalent NiTh5Ni7 cuboctahedra, edges with six equivalent NiTh6Ni6 cuboctahedra, and faces with eighteen equivalent NiTh5Ni7 cuboctahedra.
DOI: 10.17188/1680924
title: Materials Data on K2ZrHF7 by Materials Project

description: K2ZrHF7 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.68–3.06 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.68–3.17 Å. Zr4+ is bonded to seven F1- atoms to form edge-sharing ZrF7 pentagonal bipyramids. There are a spread of Zr–F bond distances ranging from 2.02–2.23 Å. H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.01 Å) and one longer (1.37 Å) H–F bond length. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Zr4+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two K1+ and one Zr4+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Zr4+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to one K1+, one Zr4+, and one H1+ atom. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to two K1+ and two equivalent Zr4+ atoms. In the sixth F1- site, F1- is bonded in a single-bond geometry to four K1+ and one H1+ atom. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to two K1+ and one Zr4+ atom.
DOI: 10.17188/1680925
title: Materials Data on Be(NF2)2 by Materials Project

description: (BeNF4)2(BeNF3)2N2(NF)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four ammonia molecules, four monofluoroamine molecules, four BeNF3 clusters, and four BeNF4 clusters. In each BeNF3 cluster, Be2+ is bonded in a distorted linear geometry to three F1- atoms. There are a spread of Be–F bond distances ranging from 1.38–2.42 Å. N1+ is bonded in a single-bond geometry to one F1- atom. The N–F bond length is 1.36 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Be2+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Be2+ and one N1+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Be2+ atom. In each BeNF4 cluster, Be2+ is bonded in a distorted trigonal non-coplanar geometry to three F1- atoms. There are a spread of Be–F bond distances ranging from 1.41–1.76 Å. N1+ is bonded in a water-like geometry to two F1- atoms. There is one shorter (1.33 Å) and one longer (1.51 Å) N–F bond length. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one N1+ atom. In the second F1- site, F1- is bonded in a bent 120 degrees geometry to one Be2+ and one N1+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Be2+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Be2+ atom.
DOI: 10.17188/1680926
title: Materials Data on Hg2As5H6O2F31 by Materials Project

description: Hg2As5H6O2F31 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Hg2As5H6O2F31 sheet oriented in the (0, 0, 1) direction. Hg2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Hg–F bond distances ranging from 2.14–2.77 Å. There are three inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.75–1.79 Å. In the second As5+ site, As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.74–1.87 Å. In the third As5+ site, As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.74–1.80 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.02 Å. The H–F bond length is 1.52 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.62 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. O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. There are sixteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Hg2+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Hg2+ and one As5+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Hg2+ and one As5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to one Hg2+ and one As5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the tenth F1- site, F1- is bonded in a distorted single-bond geometry to one Hg2+ and one As5+ atom. In the eleventh F1- site, F1- is bonded in a distorted single-bond geometry to one Hg2+ and one As5+ atom. In the twelfth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one As5+ and one H1+ atom. In the thirteenth F1- site, F1- is bonded in a bent 150 degrees geometry to one As5+ and one H1+ atom. In the fourteenth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fifteenth F1- site, F1- is bonded in a single-bond geometry to one Hg2+ and one As5+ atom. In the sixteenth F1- site, F1- is bonded in a single-bond geometry to one Hg2+ and one As5+ atom.
DOI: 10.17188/1680927
title: Materials Data on KIn3 by Materials Project

description: KIn3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. K is bonded in a distorted body-centered cubic geometry to fourteen In atoms. There are a spread of K–In bond distances ranging from 3.39–3.94 Å. There are two inequivalent In sites. In the first In site, In is bonded to four equivalent K and four equivalent In atoms to form a mixture of distorted corner, edge, and face-sharing InK4In4 tetrahedra. All In–In bond lengths are 3.39 Å. In the second In site, In is bonded in a 12-coordinate geometry to six equivalent K and eight equivalent In atoms.
DOI: 10.17188/1680928
title: Materials Data on Tl5(C2O3)2 by Materials Project

description: (C)2Tl5(CO3)2 crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of eight ethyne molecules and two Tl5(CO3)2 sheets oriented in the (0, 1, 0) direction. In each Tl5(CO3)2 sheet, there are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.77–3.13 Å. In the second Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Tl–O bond distances ranging from 2.55–3.02 Å. In the third Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Tl–O bond distances ranging from 2.55–3.05 Å. There are two inequivalent C+1.75+ sites. In the first C+1.75+ site, C+1.75+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the second C+1.75+ site, C+1.75+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Tl1+ and one C+1.75+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Tl1+ and one C+1.75+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Tl1+ and one C+1.75+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Tl1+ and one C+1.75+ atom.
DOI: 10.17188/1680929
title: Materials Data on NaH6CSNO3 by Materials Project

description: NaCNH6SO3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to one S2- and five O2- atoms. The Na–S bond length is 2.94 Å. There are a spread of Na–O bond distances ranging from 2.22–2.97 Å. C4+ is bonded in a trigonal planar geometry to two equivalent N3- and one S2- atom. Both C–N bond lengths are 1.40 Å. The C–S bond length is 1.70 Å. N3- is bonded in a distorted trigonal planar geometry to two equivalent C4+ and one H1+ atom. The N–H bond length is 1.03 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 0.99 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. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one S2- atom. The H–S bond length is 1.40 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. 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. S2- is bonded in a 3-coordinate geometry to one Na1+, one C4+, and one H1+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one Na1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one O2- atom. The O–O bond length is 1.46 Å.
DOI: 10.17188/1680930
title: Materials Data on Tm2Co17 by Materials Project

description: Tm2Co17 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 12-coordinate geometry to eighteen Co atoms. There are a spread of Tm–Co bond distances ranging from 2.92–3.25 Å. In the second Tm site, Tm is bonded in a 2-coordinate geometry to twenty Co atoms. There are a spread of Tm–Co bond distances ranging from 2.87–3.12 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded in a 2-coordinate geometry to one Tm and thirteen Co atoms. There are a spread of Co–Co bond distances ranging from 2.32–2.66 Å. In the second Co site, Co is bonded to two equivalent Tm and ten Co atoms to form CoTm2Co10 cuboctahedra that share corners with twenty-two CoTm2Co10 cuboctahedra, edges with ten CoTm3Co9 cuboctahedra, and faces with eighteen CoTm2Co10 cuboctahedra. There are four shorter (2.39 Å) and four longer (2.40 Å) Co–Co bond lengths. In the third Co site, Co is bonded to two Tm and ten Co atoms to form a mixture of distorted face, edge, and corner-sharing CoTm2Co10 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.32–2.52 Å. In the fourth Co site, Co is bonded to three Tm and nine Co atoms to form a mixture of distorted face, edge, and corner-sharing CoTm3Co9 cuboctahedra. Both Co–Co bond lengths are 2.42 Å.
DOI: 10.21227/apqs-mb45
title: ST PV forecast

description: This dataset is for short-term spatio-temporal PV forecasting.This dataset consists of three two parts. The first part is the spatio-temporal PV dataset which obatined from different PV sites. The second part is the corresponding weather datasets, including temperature, wind speed, wind direction, etc.The dataset also contains the demo codes for showing the concept of a machine learning based PV forecasting model.More information will be added in the future.
DOI: 10.17188/1680931
title: Materials Data on Mn2H8S3(NO6)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: 10.17188/1680932
title: Materials Data on BaMgHg2 by Materials Project

description: BaMgHg2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two BaMgHg2 ribbons oriented in the (1, 0, 0) direction. Ba is bonded in a linear geometry to two equivalent Hg atoms. Both Ba–Hg bond lengths are 3.63 Å. Mg is bonded in a linear geometry to two equivalent Hg atoms. Both Mg–Hg bond lengths are 3.06 Å. Hg is bonded in a linear geometry to one Ba and one Mg atom.
DOI: 10.17188/1680933
title: Materials Data on Na2Li2V3P2O13 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: 10.17188/1680934
title: Materials Data on Tb3CuSe6 by Materials Project

description: Tb3CuSe6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Tb+3.33+ sites. In the first Tb+3.33+ site, Tb+3.33+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tb–Se bond distances ranging from 2.79–3.11 Å. In the second Tb+3.33+ site, Tb+3.33+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tb–Se bond distances ranging from 2.94–3.10 Å. In the third Tb+3.33+ site, Tb+3.33+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tb–Se bond distances ranging from 2.93–3.18 Å. Cu2+ is bonded to four Se2- atoms to form distorted edge-sharing CuSe4 trigonal pyramids. There are a spread of Cu–Se bond distances ranging from 2.40–2.58 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Tb+3.33+ and one Cu2+ atom. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to four Tb+3.33+ and two equivalent Cu2+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to four Tb+3.33+ and one Cu2+ atom. In the fourth Se2- site, Se2- is bonded to four Tb+3.33+ atoms to form distorted corner-sharing SeTb4 trigonal pyramids. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Tb+3.33+ and one Se2- atom. The Se–Se bond length is 2.46 Å. In the sixth Se2- site, Se2- is bonded in a 6-coordinate geometry to four Tb+3.33+ and one Se2- atom.
DOI: 10.17188/1680935
title: Materials Data on Li3Mn2(P2O7)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