cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1732902
title: Materials Data on Mn7Fe3 by Materials Project

description: Mn7Fe3 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are seven inequivalent Mn sites. In the first Mn site, Mn is bonded in a 12-coordinate geometry to seven Mn and five Fe atoms. There are a spread of Mn–Mn bond distances ranging from 2.51–2.59 Å. There are a spread of Mn–Fe bond distances ranging from 2.43–2.56 Å. In the second Mn site, Mn is bonded in a 12-coordinate geometry to eight Mn and four Fe atoms. There are a spread of Mn–Mn bond distances ranging from 2.43–2.62 Å. There are a spread of Mn–Fe bond distances ranging from 2.44–2.55 Å. In the third Mn site, Mn is bonded in a 12-coordinate geometry to seven Mn and five Fe atoms. There are a spread of Mn–Mn bond distances ranging from 2.43–2.60 Å. There are a spread of Mn–Fe bond distances ranging from 2.47–2.57 Å. In the fourth Mn site, Mn is bonded in a 12-coordinate geometry to eight Mn and four Fe atoms. There are a spread of Mn–Mn bond distances ranging from 2.54–2.61 Å. There are a spread of Mn–Fe bond distances ranging from 2.42–2.57 Å. In the fifth Mn site, Mn is bonded in a 12-coordinate geometry to eight Mn and four Fe atoms. There are one shorter (2.46 Å) and one longer (2.57 Å) Mn–Mn bond lengths. There are a spread of Mn–Fe bond distances ranging from 2.41–2.57 Å. In the sixth Mn site, Mn is bonded in a 12-coordinate geometry to seven Mn and five Fe atoms. The Mn–Mn bond length is 2.58 Å. There are a spread of Mn–Fe bond distances ranging from 2.45–2.57 Å. In the seventh Mn site, Mn is bonded in a 3-coordinate geometry to nine Mn and three Fe atoms. There are one shorter (2.26 Å) and two longer (2.29 Å) Mn–Fe bond lengths. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to nine Mn and three Fe atoms to form a mixture of distorted face and corner-sharing FeMn9Fe3 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.28–2.31 Å. In the second Fe site, Fe is bonded to ten Mn and two equivalent Fe atoms to form a mixture of distorted face and corner-sharing FeMn10Fe2 cuboctahedra. In the third Fe site, Fe is bonded to eleven Mn and one Fe atom to form a mixture of distorted face and corner-sharing FeMn11Fe cuboctahedra.
DOI: 10.17188/1732903
title: Materials Data on Li2Mn(SiO3)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: 10.17188/1732904
title: Materials Data on Tb2CoGe4 by Materials Project

description: Tb2CoGe4 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 3.02–3.20 Å. In the second Tb site, Tb is bonded in a 4-coordinate geometry to four equivalent Co and ten Ge atoms. All Tb–Co bond lengths are 3.24 Å. There are a spread of Tb–Ge bond distances ranging from 3.06–3.27 Å. Co is bonded in a 5-coordinate geometry to four equivalent Tb and five Ge atoms. There are a spread of Co–Ge bond distances ranging from 2.29–2.34 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to six Tb, one Co, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.63 Å. In the second Ge site, Ge is bonded in a 8-coordinate geometry to six Tb and two equivalent Ge atoms. In the third Ge site, Ge is bonded in a 4-coordinate geometry to four Tb, two equivalent Co, and four equivalent Ge atoms. All Ge–Ge bond lengths are 2.92 Å. In the fourth Ge site, Ge is bonded in a 10-coordinate geometry to four Tb, two equivalent Co, and four equivalent Ge atoms.
DOI: 10.17188/1732905
title: Materials Data on Y2Ge6Pd by Materials Project

description: Y2PdGe6 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Y–Ge bond distances ranging from 3.01–3.16 Å. In the second Y site, Y is bonded in a 8-coordinate geometry to four equivalent Pd and ten Ge atoms. All Y–Pd bond lengths are 3.17 Å. There are a spread of Y–Ge bond distances ranging from 3.10–3.44 Å. Pd is bonded in a 9-coordinate geometry to four equivalent Y and five Ge atoms. There are one shorter (2.43 Å) and four longer (2.50 Å) Pd–Ge bond lengths. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 3-coordinate geometry to two equivalent Y, two equivalent Pd, and five Ge atoms. There are one shorter (2.50 Å) and four longer (2.89 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 7-coordinate geometry to two equivalent Y and five Ge atoms. All Ge–Ge bond lengths are 2.89 Å. In the third Ge site, Ge is bonded in a 3-coordinate geometry to two equivalent Y, two equivalent Pd, and five Ge atoms. The Ge–Ge bond length is 2.51 Å. In the fourth Ge site, Ge is bonded in a 7-coordinate geometry to two equivalent Y and five Ge atoms. In the fifth Ge site, Ge is bonded in a 1-coordinate geometry to six Y, one Pd, 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 Y and two equivalent Ge atoms.
DOI: 10.17188/1732906
title: Materials Data on Hg3(SeF)2 by Materials Project

description: Hg3(SeF)2 crystallizes in the cubic I2_13 space group. The structure is three-dimensional. Hg2+ is bonded in a distorted see-saw-like geometry to two equivalent Se2- and two equivalent F1- atoms. Both Hg–Se bond lengths are 2.55 Å. Both Hg–F bond lengths are 2.62 Å. Se2- is bonded in a 4-coordinate geometry to three equivalent Hg2+ and one F1- atom. The Se–F bond length is 3.32 Å. F1- is bonded in a 3-coordinate geometry to three equivalent Hg2+ and one Se2- atom.
DOI: 10.17188/1732907
title: Materials Data on SrMnSb2 by Materials Project

description: SrMnSb2 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight Sb2- atoms. There are a spread of Sr–Sb bond distances ranging from 3.45–3.53 Å. Mn2+ is bonded to four equivalent Sb2- atoms to form a mixture of edge and corner-sharing MnSb4 tetrahedra. All Mn–Sb bond lengths are 2.76 Å. There are two inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four equivalent Sr2+ and four equivalent Sb2- atoms. All Sb–Sb bond lengths are 3.12 Å. In the second Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four equivalent Sr2+ and four equivalent Mn2+ atoms.
DOI: 10.17188/1732908
title: Materials Data on TbSnGe by Materials Project

description: TbSnGe is Zirconium Disilicide-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tb is bonded in a 10-coordinate geometry to four equivalent Sn and six equivalent Ge atoms. There are two shorter (3.27 Å) and two longer (3.34 Å) Tb–Sn bond lengths. There are four shorter (3.04 Å) and two longer (3.23 Å) Tb–Ge bond lengths. Sn is bonded in a 8-coordinate geometry to four equivalent Tb and four equivalent Sn atoms. All Sn–Sn bond lengths are 2.97 Å. Ge is bonded in a 8-coordinate geometry to six equivalent Tb and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.69 Å.
DOI: 10.17188/1732909
title: Materials Data on K2Te2W3O5 by Materials Project

description: K2W3Te2O5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.83–3.17 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 2.70–3.39 Å. There are three inequivalent W4+ sites. In the first W4+ site, W4+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.16 Å) and one longer (2.18 Å) W–O bond lengths. In the second W4+ site, W4+ is bonded in a single-bond geometry to one O2- atom. The W–O bond length is 2.21 Å. In the third W4+ site, W4+ is bonded in a distorted single-bond geometry to one O2- atom. The W–O bond length is 2.19 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.46 Å. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.97–2.46 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and two Te2- atoms. In the second O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two K1+, one W4+, and one Te2- atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Te2- atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three K1+, one W4+, and one Te2- atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one K1+, two W4+, and one Te2- atom.
DOI: 10.17188/1732910
title: Materials Data on Dy3SbO3 by Materials Project

description: Dy3SbO3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 4-coordinate geometry to four equivalent Sb3- and four O2- atoms. There are two shorter (3.37 Å) and two longer (3.42 Å) Dy–Sb bond lengths. There are a spread of Dy–O bond distances ranging from 2.25–2.68 Å. In the second Dy3+ site, Dy3+ is bonded in a distorted see-saw-like geometry to two equivalent Sb3- and four O2- atoms. Both Dy–Sb bond lengths are 3.24 Å. There are a spread of Dy–O bond distances ranging from 2.20–2.30 Å. In the third Dy3+ site, Dy3+ is bonded in a distorted see-saw-like geometry to two equivalent Sb3- and four O2- atoms. Both Dy–Sb bond lengths are 3.19 Å. There are a spread of Dy–O bond distances ranging from 2.22–2.42 Å. Sb3- is bonded in a body-centered cubic geometry to eight Dy3+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Dy3+ atoms to form a mixture of distorted corner and edge-sharing ODy4 trigonal pyramids. In the second O2- site, O2- is bonded to four Dy3+ atoms to form a mixture of corner and edge-sharing ODy4 trigonal pyramids. In the third O2- site, O2- is bonded to four Dy3+ atoms to form a mixture of corner and edge-sharing ODy4 tetrahedra.
DOI: 10.17188/1732911
title: Materials Data on LiMg2Mn3O8 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: 10.17188/1732912
title: Materials Data on MoPd2Rh by Materials Project

description: MoRhPd2 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Mo is bonded to six equivalent Mo, three equivalent Rh, and three equivalent Pd atoms to form MoMo6Pd3Rh3 cuboctahedra that share corners with six equivalent MoMo6Pd3Rh3 cuboctahedra, corners with six equivalent PdPd9Rh3 cuboctahedra, edges with six equivalent MoMo6Pd3Rh3 cuboctahedra, edges with six equivalent RhMo3Pd3Rh6 cuboctahedra, edges with twelve PdPd9Rh3 cuboctahedra, faces with six equivalent MoMo6Pd3Rh3 cuboctahedra, faces with six equivalent RhMo3Pd3Rh6 cuboctahedra, and faces with six equivalent PdMo3Pd9 cuboctahedra. All Mo–Mo bond lengths are 2.78 Å. All Mo–Rh bond lengths are 2.67 Å. All Mo–Pd bond lengths are 2.78 Å. Rh is bonded to three equivalent Mo, six equivalent Rh, and three equivalent Pd atoms to form RhMo3Pd3Rh6 cuboctahedra that share corners with six equivalent RhMo3Pd3Rh6 cuboctahedra, corners with six equivalent PdMo3Pd9 cuboctahedra, edges with six equivalent MoMo6Pd3Rh3 cuboctahedra, edges with six equivalent RhMo3Pd3Rh6 cuboctahedra, edges with twelve PdPd9Rh3 cuboctahedra, faces with six equivalent MoMo6Pd3Rh3 cuboctahedra, faces with six equivalent RhMo3Pd3Rh6 cuboctahedra, and faces with six equivalent PdPd9Rh3 cuboctahedra. All Rh–Rh bond lengths are 2.78 Å. All Rh–Pd bond lengths are 2.84 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to three equivalent Rh and nine Pd atoms to form PdPd9Rh3 cuboctahedra that share corners with six equivalent MoMo6Pd3Rh3 cuboctahedra, corners with six equivalent PdPd9Rh3 cuboctahedra, edges with six equivalent MoMo6Pd3Rh3 cuboctahedra, edges with six equivalent RhMo3Pd3Rh6 cuboctahedra, edges with twelve PdPd9Rh3 cuboctahedra, faces with six equivalent RhMo3Pd3Rh6 cuboctahedra, and faces with twelve PdPd9Rh3 cuboctahedra. There are six shorter (2.78 Å) and three longer (2.84 Å) Pd–Pd bond lengths. In the second Pd site, Pd is bonded to three equivalent Mo and nine Pd atoms to form PdMo3Pd9 cuboctahedra that share corners with six equivalent RhMo3Pd3Rh6 cuboctahedra, corners with six equivalent PdMo3Pd9 cuboctahedra, edges with six equivalent MoMo6Pd3Rh3 cuboctahedra, edges with six equivalent RhMo3Pd3Rh6 cuboctahedra, edges with twelve PdPd9Rh3 cuboctahedra, faces with six equivalent MoMo6Pd3Rh3 cuboctahedra, and faces with twelve PdPd9Rh3 cuboctahedra. All Pd–Pd bond lengths are 2.78 Å.
DOI: 10.17188/1732913
title: Materials Data on Li3Cr3FeO8 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: 10.17188/1732914
title: Materials Data on Cd5Si2PO12 by Materials Project

description: Cd5Si2PO12 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Cd sites. In the first Cd site, Cd is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Cd–O bond distances ranging from 2.24–2.54 Å. In the second Cd site, Cd is bonded to six O atoms to form distorted CdO6 pentagonal pyramids that share corners with three equivalent CdO6 pentagonal pyramids, corners with two equivalent SiO4 tetrahedra, corners with two equivalent PO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.24–2.50 Å. In the third Cd site, Cd is bonded in a 5-coordinate geometry to seven O atoms. There are a spread of Cd–O bond distances ranging from 2.30–2.76 Å. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent CdO6 pentagonal pyramids and an edgeedge with one CdO6 pentagonal pyramid. There is one shorter (1.64 Å) and three longer (1.66 Å) Si–O bond length. P is bonded to four O atoms to form PO4 tetrahedra that share corners with four equivalent CdO6 pentagonal pyramids. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to three Cd and one P atom. In the second O site, O is bonded in a 1-coordinate geometry to two equivalent Cd and one Si atom. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cd and one P atom. In the fourth O site, O is bonded to three Cd and one Si atom to form a mixture of distorted edge and corner-sharing OCd3Si tetrahedra. In the fifth O site, O is bonded in a 3-coordinate geometry to two Cd and one P atom. In the sixth O site, O is bonded in a 1-coordinate geometry to three Cd and one Si atom. In the seventh O site, O is bonded in a 4-coordinate geometry to three Cd and one Si atom.
DOI: 10.17188/1732916
title: Materials Data on MnV(Ni2Sn)2 by Materials Project

description: VMn(Ni2Sn)2 is Tungsten-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. V is bonded in a distorted body-centered cubic geometry to eight Ni and six equivalent Sn atoms. There are two shorter (2.62 Å) and six longer (2.63 Å) V–Ni bond lengths. All V–Sn bond lengths are 3.03 Å. Mn is bonded in a distorted body-centered cubic geometry to eight Ni and six equivalent Sn atoms. All Mn–Ni bond lengths are 2.63 Å. All Mn–Sn bond lengths are 3.04 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted body-centered cubic geometry to one V, three equivalent Mn, and four equivalent Sn atoms. All Ni–Sn bond lengths are 2.63 Å. In the second Ni site, Ni is bonded in a distorted body-centered cubic geometry to three equivalent V, one Mn, and four equivalent Sn atoms. There are one shorter (2.62 Å) and three longer (2.63 Å) Ni–Sn bond lengths. In the third Ni site, Ni is bonded in a distorted body-centered cubic geometry to three equivalent V, one Mn, and four equivalent Sn atoms. All Ni–V bond lengths are 2.63 Å. The Ni–Mn bond length is 2.63 Å. There are one shorter (2.62 Å) and three longer (2.63 Å) Ni–Sn bond lengths. In the fourth Ni site, Ni is bonded in a distorted body-centered cubic geometry to three equivalent V, one Mn, and four equivalent Sn atoms. All Ni–V bond lengths are 2.63 Å. There are one shorter (2.62 Å) and three longer (2.63 Å) Ni–Sn bond lengths. Sn is bonded in a 8-coordinate geometry to three equivalent V, three equivalent Mn, and eight Ni atoms.
DOI: 10.17188/1732917
title: Materials Data on PH8IN4 by Materials Project

description: P(NH2)4I is Tetraauricupride structured and crystallizes in the tetragonal P4/nbm space group. The structure is zero-dimensional and consists of two hydriodic acid molecules and two P(NH2)4 clusters. In each P(NH2)4 cluster, P5+ is bonded in a 4-coordinate geometry to four equivalent N3- atoms. All P–N bond lengths are 2.33 Å. N3- is bonded in a distorted water-like geometry to one P5+ and two equivalent H1+ atoms. Both N–H bond lengths are 1.03 Å. H1+ is bonded in a single-bond geometry to one N3- atom.
DOI: 10.17188/1732918
title: Materials Data on Sr2Mg3Al by Materials Project

description: Sr2Mg3Al crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 12-coordinate geometry to nine Mg and three equivalent Al atoms. There are six shorter (3.69 Å) and three longer (3.70 Å) Sr–Mg bond lengths. All Sr–Al bond lengths are 3.64 Å. In the second Sr site, Sr is bonded in a 12-coordinate geometry to nine Mg and three equivalent Al atoms. There are three shorter (3.67 Å) and six longer (3.71 Å) Sr–Mg bond lengths. All Sr–Al bond lengths are 3.67 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six Sr, four equivalent Mg, and two equivalent Al atoms to form distorted MgSr6Mg4Al2 cuboctahedra that share corners with four equivalent AlSr6Mg6 cuboctahedra, corners with fourteen MgSr6Mg4Al2 cuboctahedra, edges with six MgSr6Mg4Al2 cuboctahedra, faces with six equivalent AlSr6Mg6 cuboctahedra, and faces with twelve MgSr6Mg4Al2 cuboctahedra. There are two shorter (3.10 Å) and two longer (3.14 Å) Mg–Mg bond lengths. Both Mg–Al bond lengths are 3.06 Å. In the second Mg site, Mg is bonded to six Sr, four equivalent Mg, and two equivalent Al atoms to form MgSr6Mg4Al2 cuboctahedra that share corners with four equivalent AlSr6Mg6 cuboctahedra, corners with fourteen MgSr6Mg4Al2 cuboctahedra, edges with six MgSr6Mg4Al2 cuboctahedra, faces with six equivalent AlSr6Mg6 cuboctahedra, and faces with twelve MgSr6Mg4Al2 cuboctahedra. All Mg–Mg bond lengths are 3.12 Å. Both Mg–Al bond lengths are 3.27 Å. Al is bonded to six Sr and six Mg atoms to form AlSr6Mg6 cuboctahedra that share corners with three equivalent AlSr6Mg6 cuboctahedra, corners with twelve MgSr6Mg4Al2 cuboctahedra, edges with six equivalent AlSr6Mg6 cuboctahedra, a faceface with one AlSr6Mg6 cuboctahedra, and faces with eighteen MgSr6Mg4Al2 cuboctahedra.
DOI: 10.17188/1732919
title: Materials Data on TlP(HO2)2 by Materials Project

description: TlH2PO4 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.83–3.45 Å. In the second Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tl–O bond distances ranging from 2.92–3.26 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.43 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.45 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.41 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.41 Å) H–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Tl1+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tl1+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two Tl1+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Tl1+, one P5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Tl1+, one P5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two Tl1+, one P5+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Tl1+, one P5+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two Tl1+, one P5+, and one H1+ atom.
DOI: 10.17188/1732920
title: Materials Data on In(C4N3)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