cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1667327
title: Materials Data on Hf6Co23 by Materials Project

description: Hf6Co23 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hf is bonded in a 12-coordinate geometry to twelve Co atoms. There are a spread of Hf–Co bond distances ranging from 2.73–2.87 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded in a distorted q6 geometry to three equivalent Hf and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.32–2.50 Å. In the second Co site, Co is bonded in a body-centered cubic geometry to eight equivalent Co atoms. All Co–Co bond lengths are 2.36 Å. In the third Co site, Co is bonded to four equivalent Hf and eight Co atoms to form a mixture of face and corner-sharing CoHf4Co8 cuboctahedra. All Co–Co bond lengths are 2.49 Å. In the fourth Co site, Co is bonded in a 4-coordinate geometry to three equivalent Hf and ten Co atoms. All Co–Co bond lengths are 2.73 Å.
DOI: 10.17188/1667328
title: Materials Data on CuTeO5 by Materials Project

description: CuTeO5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Cu is bonded to five O atoms to form distorted corner-sharing CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.92–2.21 Å. Te is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Te–O bond distances ranging from 1.81–2.44 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Cu, one Te, and one O atom. The O–O bond length is 1.34 Å. In the second O site, O is bonded in a distorted trigonal planar geometry to one Cu and two equivalent Te atoms. In the third O site, O is bonded in a bent 120 degrees geometry to one Cu and one Te atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Cu and one O atom. In the fifth O site, O is bonded in a single-bond geometry to one Te atom.
DOI: 10.17188/1667330
title: Materials Data on IN by Materials Project

description: IN1 is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. N1+ is bonded to six equivalent I1- atoms to form a mixture of corner and edge-sharing NI6 octahedra. The corner-sharing octahedral tilt angles are 0°. All N–I bond lengths are 2.60 Å. I1- is bonded to six equivalent N1+ atoms to form a mixture of corner and edge-sharing IN6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1667331
title: Materials Data on SrNdCoO4 by Materials Project

description: SrNdCoO4 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–2.73 Å. Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.35–2.72 Å. Co3+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Co–O bond distances ranging from 1.92–2.15 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+, four equivalent Nd3+, and one Co3+ atom to form distorted OSrNd4Co octahedra that share corners with seventeen OSr2Nd2Co2 octahedra, edges with eight OSrNd4Co octahedra, and faces with four equivalent OSr2Nd2Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the second O2- site, O2- is bonded to four equivalent Sr2+, one Nd3+, and one Co3+ atom to form distorted OSr4NdCo octahedra that share corners with seventeen OSr2Nd2Co2 octahedra, edges with eight OSrNd4Co octahedra, and faces with four equivalent OSr2Nd2Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the third O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Nd3+, and two equivalent Co3+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr2Nd2Co2 octahedra. The corner-sharing octahedra tilt angles range from 7–53°.
DOI: 10.17188/1667332
title: Materials Data on Li2TiMn3O8 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: 10.17188/1667333
title: Materials Data on Zr2RuRh by Materials Project

description: Zr2RuRh crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Zr2RuRh ribbons oriented in the (1, 0, 0) direction. Zr is bonded in a linear geometry to one Ru and one Rh atom. The Zr–Ru bond length is 2.25 Å. The Zr–Rh bond length is 2.33 Å. Ru is bonded in a linear geometry to two equivalent Zr atoms. Rh is bonded in a linear geometry to two equivalent Zr atoms.
DOI: 10.17188/1667334
title: Materials Data on Ta2N3 by Materials Project

description: Ta2N3 is Stibnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ta+4.50+ sites. In the first Ta+4.50+ site, Ta+4.50+ is bonded to seven N3- atoms to form a mixture of distorted edge and corner-sharing TaN7 pentagonal bipyramids. There are a spread of Ta–N bond distances ranging from 2.12–2.21 Å. In the second Ta+4.50+ site, Ta+4.50+ is bonded in a 7-coordinate geometry to eight N3- atoms. There are a spread of Ta–N bond distances ranging from 2.18–2.60 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to five Ta+4.50+ atoms to form a mixture of distorted edge and corner-sharing NTa5 trigonal bipyramids. In the second N3- site, N3- is bonded to five Ta+4.50+ atoms to form a mixture of distorted edge and corner-sharing NTa5 square pyramids. In the third N3- site, N3- is bonded in a 4-coordinate geometry to five Ta+4.50+ atoms.
DOI: 10.17188/1667335
title: Materials Data on DyTiFe11 by Materials Project

description: DyFe11Ti crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to one Ti and nineteen Fe atoms. The Dy–Ti bond length is 3.16 Å. There are a spread of Dy–Fe bond distances ranging from 2.94–3.25 Å. Ti is bonded in a 1-coordinate geometry to one Dy and thirteen Fe atoms. There are a spread of Ti–Fe bond distances ranging from 2.34–2.88 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Dy and ten Fe atoms to form a mixture of distorted edge, corner, and face-sharing FeDy2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.70 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Dy, two equivalent Ti, and eight Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.44–2.67 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Dy, one Ti, and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.42–2.66 Å. In the fourth Fe site, Fe is bonded to two equivalent Dy, one Ti, and nine Fe atoms to form distorted FeDy2TiFe9 cuboctahedra that share corners with twelve FeDy2Fe10 cuboctahedra, edges with five FeDy2TiFe9 cuboctahedra, and faces with eight FeDy2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.35–2.59 Å. In the fifth Fe site, Fe is bonded in a 1-coordinate geometry to one Dy, one Ti, and twelve Fe atoms. All Fe–Fe bond lengths are 2.93 Å. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to one Dy, two equivalent Ti, and eleven Fe atoms. The Fe–Fe bond length is 2.44 Å.
DOI: 10.17188/1667336
title: Materials Data on SnO 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: 10.17188/1667337
title: Materials Data on Ba4CaTi5O15 by Materials Project

description: Ba4CaTi5O15 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight BaO12 cuboctahedra, a faceface with one CaO12 cuboctahedra, faces with five BaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.83–2.91 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are eight shorter (2.83 Å) and four longer (2.84 Å) Ba–O bond lengths. Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight equivalent BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four equivalent CaO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. There are eight shorter (2.74 Å) and four longer (2.83 Å) Ca–O bond lengths. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Ti–O bond distances ranging from 1.92–2.05 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.00 Å) and two longer (2.02 Å) Ti–O bond lengths. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.00 Å) and two longer (2.01 Å) Ti–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to four equivalent Ca2+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Ca2+, and two equivalent Ti4+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ti4+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Ti4+ atoms.
DOI: 10.17188/1667338
title: Materials Data on Er2MnGe4 by Materials Project

description: Er2MnGe4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Er–Ge bond distances ranging from 2.99–3.11 Å. In the second Er site, Er is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Er–Ge bond distances ranging from 3.10–3.31 Å. Mn is bonded in a 5-coordinate geometry to five Ge atoms. There are two shorter (2.28 Å) and three longer (2.32 Å) Mn–Ge bond lengths. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a distorted single-bond geometry to six Er, one Mn, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.70 Å. In the second Ge site, Ge is bonded in a 8-coordinate geometry to six Er and two equivalent Ge atoms. In the third Ge site, Ge is bonded in a 2-coordinate geometry to four Er and two equivalent Mn atoms. In the fourth Ge site, Ge is bonded in a 2-coordinate geometry to four Er and two equivalent Mn atoms.
DOI: 10.17188/1667339
title: Materials Data on Ho(BO2)6 by Materials Project

description: Ho(BO2)6 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Ho is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ho–O bond distances ranging from 2.34–2.47 Å. There are two inequivalent B sites. In the first B site, B is bonded in a tetrahedral geometry to four O atoms. There are a spread of B–O bond distances ranging from 1.45–1.51 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Ho and one B atom. In the second O site, O is bonded in a 2-coordinate geometry to one Ho and two B atoms. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Ho and two B atoms. In the fourth O site, O is bonded in a bent 120 degrees geometry to two B atoms.
DOI: 10.17188/1667340
title: Materials Data on Zn2GeS3 by Materials Project

description: Zn2GeS3 is Enargite-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with three equivalent GeS4 tetrahedra and corners with nine ZnS4 tetrahedra. There are three shorter (2.34 Å) and one longer (2.45 Å) Zn–S bond lengths. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with three equivalent GeS4 tetrahedra and corners with nine ZnS4 tetrahedra. There are three shorter (2.33 Å) and one longer (2.45 Å) Zn–S bond lengths. Ge2+ is bonded to four S2- atoms to form distorted GeS4 tetrahedra that share corners with six ZnS4 tetrahedra and corners with six equivalent GeS4 tetrahedra. There are three shorter (2.56 Å) and one longer (3.00 Å) Ge–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Zn2+ and one Ge2+ atom to form corner-sharing SZn3Ge tetrahedra. In the second S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the third S2- site, S2- is bonded to one Zn2+ and three equivalent Ge2+ atoms to form distorted corner-sharing SZnGe3 tetrahedra.
DOI: 10.17188/1667341
title: Materials Data on LiMnCoO4 by Materials Project

description: LiCoMnO4 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CoO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. There are two shorter (2.13 Å) and four longer (2.15 Å) Li–O bond lengths. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with two equivalent MnO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with four equivalent CoO6 octahedra. All Mn–O bond lengths are 1.93 Å. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. There are four shorter (2.02 Å) and two longer (2.07 Å) Co–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one Mn3+, and two equivalent Co4+ atoms to form a mixture of corner and edge-sharing OLi2MnCo2 square pyramids. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Mn3+, and one Co4+ atom.
DOI: 10.17188/1667342
title: Materials Data on BiN3O14 by Materials Project

description: (BiN3O11)2(O2)3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two trioxidane molecules and two BiN3O11 clusters. In each BiN3O11 cluster, Bi is bonded in a distorted pentagonal bipyramidal geometry to seven O atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.56 Å. There are three inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.22–1.30 Å. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.21–1.31 Å. In the third N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.22–1.30 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Bi atom. In the second O site, O is bonded in a single-bond geometry to one N atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Bi and one N atom. In the fourth O site, O is bonded in a single-bond geometry to one N atom. In the fifth O site, O is bonded in a distorted L-shaped geometry to one Bi and one N atom. In the sixth O site, O is bonded in a distorted L-shaped geometry to one Bi and one N atom. In the seventh O site, O is bonded in a single-bond geometry to one N atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one Bi and one N atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one Bi and one N atom. In the tenth O site, O is bonded in a single-bond geometry to one N atom. In the eleventh O site, O is bonded in a single-bond geometry to one Bi atom.
DOI: 10.17188/1667343
title: Materials Data on Co(HO)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: 10.17188/1667344
title: Materials Data on Cs3YI6 by Materials Project

description: (Cs)2CsYI6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight cesium molecules and one CsYI6 framework. In the CsYI6 framework, Cs1+ is bonded to six equivalent I1- atoms to form CsI6 octahedra that share corners with six equivalent YI6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cs–I bond lengths are 3.64 Å. Y3+ is bonded to six equivalent I1- atoms to form YI6 octahedra that share corners with six equivalent CsI6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Y–I bond lengths are 3.03 Å. I1- is bonded in a linear geometry to one Cs1+ and one Y3+ atom.
DOI: 10.17188/1667345
title: Materials Data on Al6GeW by Materials Project

description: WAl6Ge crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. W is bonded to twelve equivalent Al atoms to form WAl12 cuboctahedra that share edges with six equivalent WAl12 cuboctahedra and faces with eight equivalent GeAl12 cuboctahedra. All W–Al bond lengths are 2.80 Å. Al is bonded in a 6-coordinate geometry to two equivalent W, two equivalent Al, and two equivalent Ge atoms. There are one shorter (2.47 Å) and one longer (2.56 Å) Al–Al bond lengths. Both Al–Ge bond lengths are 2.82 Å. Ge is bonded to twelve equivalent Al atoms to form GeAl12 cuboctahedra that share edges with six equivalent GeAl12 cuboctahedra and faces with eight equivalent WAl12 cuboctahedra.
DOI: 10.17188/1667349
title: Materials Data on Sm3GaCoS7 by Materials Project

description: Sm3CoGaS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Sm3+ is bonded to seven S2- atoms to form distorted SmS7 pentagonal bipyramids that share a cornercorner with one CoS6 octahedra, corners with six equivalent SmS7 pentagonal bipyramids, corners with two equivalent GaS4 tetrahedra, an edgeedge with one CoS6 octahedra, edges with four equivalent SmS7 pentagonal bipyramids, an edgeedge with one GaS4 tetrahedra, and a faceface with one CoS6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are a spread of Sm–S bond distances ranging from 2.78–3.02 Å. Co2+ is bonded to six equivalent S2- atoms to form CoS6 octahedra that share corners with three equivalent SmS7 pentagonal bipyramids, edges with three equivalent SmS7 pentagonal bipyramids, faces with two equivalent CoS6 octahedra, and faces with three equivalent SmS7 pentagonal bipyramids. There are three shorter (2.39 Å) and three longer (2.45 Å) Co–S bond lengths. Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with six equivalent SmS7 pentagonal bipyramids and edges with three equivalent SmS7 pentagonal bipyramids. There are one shorter (2.25 Å) and three longer (2.28 Å) Ga–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Sm3+ and one Ga3+ atom. In the second S2- site, S2- is bonded to three equivalent Sm3+ and one Ga3+ atom to form distorted corner-sharing SSm3Ga tetrahedra. In the third S2- site, S2- is bonded to three equivalent Sm3+ and two equivalent Co2+ atoms to form distorted SSm3Co2 square pyramids that share corners with two equivalent SSm3Co2 square pyramids, corners with three equivalent SSm3Ga tetrahedra, edges with four equivalent SSm3Co2 square pyramids, and faces with two equivalent SSm3Co2 square pyramids.
DOI: 10.17188/1667350
title: Materials Data on Zr6SiI14 by Materials Project

description: Zr6SiI14 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Zr3+ sites. In the first Zr3+ site, Zr3+ is bonded to one Si4- and five I1- atoms to form a mixture of corner and edge-sharing ZrSiI5 octahedra. The corner-sharing octahedra tilt angles range from 0–46°. The Zr–Si bond length is 2.57 Å. There are a spread of Zr–I bond distances ranging from 2.89–3.11 Å. In the second Zr3+ site, Zr3+ is bonded to one Si4- and five I1- atoms to form a mixture of distorted corner and edge-sharing ZrSiI5 octahedra. The corner-sharing octahedra tilt angles range from 0–45°. The Zr–Si bond length is 2.51 Å. There are a spread of Zr–I bond distances ranging from 2.89–3.53 Å. Si4- is bonded in an octahedral geometry to six Zr3+ atoms. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted L-shaped geometry to two Zr3+ atoms. In the second I1- site, I1- is bonded in a distorted bent 120 degrees geometry to two equivalent Zr3+ atoms. In the third I1- site, I1- is bonded in a distorted L-shaped geometry to two equivalent Zr3+ atoms. In the fourth I1- site, I1- is bonded in a 2-coordinate geometry to three Zr3+ atoms. In the fifth I1- site, I1- is bonded in a distorted L-shaped geometry to two Zr3+ atoms.
DOI: 10.17188/1667351
title: Materials Data on LiMn(PO3)4 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: 10.17188/1667352
title: Materials Data on Er2CuTc by Materials Project

description: Er2TcCu is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Er is bonded in a body-centered cubic geometry to four equivalent Tc and four equivalent Cu atoms. All Er–Tc bond lengths are 2.95 Å. All Er–Cu bond lengths are 2.95 Å. Tc is bonded in a body-centered cubic geometry to eight equivalent Er atoms. Cu is bonded in a body-centered cubic geometry to eight equivalent Er atoms.