cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1697913
title: Materials Data on SiAg3 by Materials Project

description: Ag3Si crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Ag+1.33+ sites. In the first Ag+1.33+ site, Ag+1.33+ is bonded to twelve Ag+1.33+ atoms to form AgAg12 cuboctahedra that share corners with six equivalent AgAg12 cuboctahedra, corners with twelve equivalent SiAg6 cuboctahedra, edges with eighteen AgAg12 cuboctahedra, faces with two equivalent SiAg6 cuboctahedra, and faces with eighteen AgAg12 cuboctahedra. There are six shorter (2.94 Å) and six longer (2.96 Å) Ag–Ag bond lengths. In the second Ag+1.33+ site, Ag+1.33+ is bonded to nine Ag+1.33+ and three equivalent Si4- atoms to form AgSi3Ag9 cuboctahedra that share corners with six equivalent SiAg6 cuboctahedra, corners with eighteen equivalent AgSi3Ag9 cuboctahedra, edges with six equivalent SiAg6 cuboctahedra, edges with twelve AgAg12 cuboctahedra, and faces with fourteen AgAg12 cuboctahedra. All Ag–Ag bond lengths are 2.94 Å. All Ag–Si bond lengths are 2.77 Å. Si4- is bonded to six equivalent Ag+1.33+ atoms to form distorted SiAg6 cuboctahedra that share corners with twenty-four AgAg12 cuboctahedra, edges with six equivalent SiAg6 cuboctahedra, edges with twelve equivalent AgSi3Ag9 cuboctahedra, and faces with two equivalent AgAg12 cuboctahedra.
DOI: 10.17188/1697914
title: Materials Data on Sr2CoSi2O7 by Materials Project

description: Sr2CoSi2O7 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.80 Å. Co2+ is bonded to four equivalent O2- atoms to form CoO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra. All Co–O bond lengths are 1.98 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with two equivalent CoO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Sr2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Co2+, and one Si4+ atom.
DOI: 10.17188/1697915
title: Materials Data on Ho5Pt4 by Materials Project

description: Ho5Pt4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded in a 6-coordinate geometry to six Pt atoms. There are a spread of Ho–Pt bond distances ranging from 2.82–3.01 Å. In the second Ho site, Ho is bonded in a 7-coordinate geometry to seven Pt atoms. There are a spread of Ho–Pt bond distances ranging from 2.95–3.32 Å. In the third Ho site, Ho is bonded to six Pt atoms to form distorted corner-sharing HoPt6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Ho–Pt bond distances ranging from 2.79–3.19 Å. There are three inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to eight Ho and one Pt atom. The Pt–Pt bond length is 2.79 Å. In the second Pt site, Pt is bonded in a 8-coordinate geometry to eight Ho atoms. In the third Pt site, Pt is bonded in a 9-coordinate geometry to eight Ho and one Pt atom.
DOI: 10.17188/1697917
title: Materials Data on Sm2Mn2Ga2Fe13C by Materials Project

description: Sm2Mn2Fe13Ga2C crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sm is bonded in a distorted single-bond geometry to eleven Fe, one Ga, and one C atom. There are a spread of Sm–Fe bond distances ranging from 3.01–3.31 Å. The Sm–Ga bond length is 3.05 Å. The Sm–C bond length is 2.55 Å. Mn is bonded in a distorted q6 geometry to eight Fe and two equivalent Ga atoms. There are a spread of Mn–Fe bond distances ranging from 2.44–2.48 Å. Both Mn–Ga bond lengths are 2.60 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted single-bond geometry to two equivalent Mn, four Fe, one Ga, and one C atom. There are two shorter (2.52 Å) and two longer (2.58 Å) Fe–Fe bond lengths. The Fe–Ga bond length is 2.62 Å. The Fe–C bond length is 1.92 Å. In the second Fe site, Fe is bonded to three equivalent Sm, one Mn, seven Fe, and one Ga atom to form distorted FeSm3MnGaFe7 cuboctahedra that share corners with eight FeSm3MnGaFe7 cuboctahedra, corners with two equivalent CSm2Fe4 octahedra, edges with four FeSm3MnGaFe7 cuboctahedra, faces with five FeSm3MnGaFe7 cuboctahedra, and a faceface with one CSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 65–71°. There are a spread of Fe–Fe bond distances ranging from 2.46–2.66 Å. The Fe–Ga bond length is 2.63 Å. In the third Fe site, Fe is bonded in a distorted single-bond geometry to two equivalent Mn, four Fe, two equivalent Ga, and one C atom. Both Fe–Fe bond lengths are 2.48 Å. Both Fe–Ga bond lengths are 2.77 Å. The Fe–C bond length is 1.83 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Sm, one Mn, seven Fe, and two equivalent Ga atoms. There are one shorter (2.46 Å) and one longer (2.51 Å) Fe–Fe bond lengths. There are one shorter (2.81 Å) and one longer (2.82 Å) Fe–Ga bond lengths. In the fifth Fe site, Fe is bonded to two equivalent Sm, eight Fe, and two equivalent Ga atoms to form FeSm2Ga2Fe8 cuboctahedra that share corners with four equivalent FeSm3MnGaFe7 cuboctahedra, corners with two equivalent CSm2Fe4 octahedra, edges with four equivalent FeSm3MnGaFe7 cuboctahedra, and faces with four equivalent FeSm3MnGaFe7 cuboctahedra. The corner-sharing octahedral tilt angles are 47°. Both Fe–Ga bond lengths are 2.61 Å. Ga is bonded in a 2-coordinate geometry to one Sm, two equivalent Mn, ten Fe, and one Ga atom. The Ga–Ga bond length is 2.58 Å. C is bonded to two equivalent Sm and four Fe atoms to form CSm2Fe4 octahedra that share corners with ten FeSm2Ga2Fe8 cuboctahedra and faces with four equivalent FeSm3MnGaFe7 cuboctahedra.
DOI: 10.17188/1697918
title: Materials Data on Y2Co14B by Materials Project

description: Y2Co14B is beta Uranium-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to sixteen Co and two equivalent B atoms. There are a spread of Y–Co bond distances ranging from 2.92–3.19 Å. Both Y–B bond lengths are 3.11 Å. In the second Y site, Y is bonded in a 11-coordinate geometry to sixteen Co and one B atom. There are a spread of Y–Co bond distances ranging from 2.94–3.29 Å. The Y–B bond length is 2.82 Å. There are six inequivalent Co sites. In the first Co site, Co is bonded to two Y and ten Co atoms to form a mixture of distorted corner, edge, and face-sharing CoY2Co10 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.32–2.58 Å. In the second Co site, Co is bonded to four Y and eight Co atoms to form a mixture of corner and face-sharing CoY4Co8 cuboctahedra. All Co–Co bond lengths are 2.49 Å. In the third Co site, Co is bonded in a distorted L-shaped geometry to two equivalent Y, four Co, and two equivalent B atoms. There are two shorter (2.43 Å) and two longer (2.68 Å) Co–Co bond lengths. Both Co–B bond lengths are 2.02 Å. In the fourth Co site, Co is bonded in a 2-coordinate geometry to two Y and twelve Co atoms. There are a spread of Co–Co bond distances ranging from 2.58–2.71 Å. In the fifth Co site, Co is bonded in a distorted single-bond geometry to two Y, seven Co, and one B atom. The Co–Co bond length is 2.53 Å. The Co–B bond length is 2.02 Å. In the sixth Co site, Co is bonded to three Y and nine Co atoms to form distorted CoY3Co9 cuboctahedra that share corners with fourteen CoY2Co10 cuboctahedra, edges with three CoY3Co9 cuboctahedra, and faces with twelve CoY2Co10 cuboctahedra. The Co–Co bond length is 2.39 Å. B is bonded in a 6-coordinate geometry to three Y and six Co atoms.
DOI: 10.17188/1697919
title: Materials Data on Ba20Hg103 by Materials Project

description: Ba20Hg103 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded in a 3-coordinate geometry to eighteen Hg atoms. There are a spread of Ba–Hg bond distances ranging from 3.69–3.87 Å. In the second Ba site, Ba is bonded in a 11-coordinate geometry to seventeen Hg atoms. There are a spread of Ba–Hg bond distances ranging from 3.56–4.04 Å. In the third Ba site, Ba is bonded in a 1-coordinate geometry to fifteen Hg atoms. There are a spread of Ba–Hg bond distances ranging from 3.39–3.68 Å. In the fourth Ba site, Ba is bonded in a 8-coordinate geometry to sixteen Hg atoms. There are a spread of Ba–Hg bond distances ranging from 3.77–3.92 Å. There are thirteen inequivalent Hg sites. In the first Hg site, Hg is bonded in a 10-coordinate geometry to two Ba and eight Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.09–3.36 Å. In the second Hg site, Hg is bonded in a 4-coordinate geometry to three Ba and six Hg atoms. There are a spread of Hg–Hg bond distances ranging from 2.98–3.32 Å. In the third Hg site, Hg is bonded in a 8-coordinate geometry to three Ba and five Hg atoms. There are a spread of Hg–Hg bond distances ranging from 2.96–3.03 Å. In the fourth Hg site, Hg is bonded in a 10-coordinate geometry to three equivalent Ba and seven Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.19–3.35 Å. In the fifth Hg site, Hg is bonded in a distorted trigonal planar geometry to three Ba atoms. In the sixth Hg site, Hg is bonded in a 7-coordinate geometry to four Ba and five Hg atoms. There are one shorter (2.95 Å) and one longer (3.07 Å) Hg–Hg bond lengths. In the seventh Hg site, Hg is bonded in a 12-coordinate geometry to three equivalent Ba and nine Hg atoms. In the eighth Hg site, Hg is bonded in a tetrahedral geometry to four equivalent Ba atoms. In the ninth Hg site, Hg is bonded in a body-centered cubic geometry to eight Hg atoms. There are one shorter (3.15 Å) and three longer (3.28 Å) Hg–Hg bond lengths. In the tenth Hg site, Hg is bonded in a distorted body-centered cubic geometry to four Ba and four Hg atoms. The Hg–Hg bond length is 2.99 Å. In the eleventh Hg site, Hg is bonded in a distorted q6 geometry to three equivalent Ba and six Hg atoms. All Hg–Hg bond lengths are 3.14 Å. In the twelfth Hg site, Hg is bonded in a 7-coordinate geometry to three equivalent Ba and four Hg atoms. All Hg–Hg bond lengths are 3.08 Å. In the thirteenth Hg site, Hg is bonded in a 10-coordinate geometry to four Ba and six Hg atoms.
DOI: 10.17188/1697920
title: Materials Data on LiMn2F7 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: 10.17188/1697921
title: Materials Data on ErSe2 by Materials Project

description: ErSe2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Er3+ is bonded in a 8-coordinate geometry to eight Se+1.50- atoms. There are a spread of Er–Se bond distances ranging from 2.78–3.09 Å. There are two inequivalent Se+1.50- sites. In the first Se+1.50- site, Se+1.50- is bonded to four equivalent Er3+ atoms to form a mixture of distorted corner and edge-sharing SeEr4 trigonal pyramids. In the second Se+1.50- site, Se+1.50- is bonded in a 5-coordinate geometry to four equivalent Er3+ and one Se+1.50- atom. The Se–Se bond length is 2.43 Å.
DOI: 10.17188/1697922
title: Materials Data on MgTi by Materials Project

description: MgTi is beta-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to four equivalent Mg and eight Ti atoms to form MgMg4Ti8 cuboctahedra that share corners with six equivalent MgMg4Ti8 cuboctahedra, corners with twelve TiMg7Ti5 cuboctahedra, edges with four equivalent TiMg8Ti4 cuboctahedra, edges with fourteen MgMg5Ti7 cuboctahedra, faces with eight equivalent MgMg5Ti7 cuboctahedra, and faces with twelve TiMg7Ti5 cuboctahedra. There are two shorter (2.94 Å) and two longer (2.99 Å) Mg–Mg bond lengths. There are a spread of Mg–Ti bond distances ranging from 3.01–3.08 Å. In the second Mg site, Mg is bonded to five Mg and seven Ti atoms to form distorted MgMg5Ti7 cuboctahedra that share corners with six equivalent TiMg8Ti4 cuboctahedra, corners with twelve equivalent MgMg5Ti7 cuboctahedra, edges with eight TiMg7Ti5 cuboctahedra, edges with ten MgMg4Ti8 cuboctahedra, faces with eight MgMg4Ti8 cuboctahedra, and faces with twelve TiMg7Ti5 cuboctahedra. There are one shorter (3.01 Å) and two longer (3.04 Å) Mg–Mg bond lengths. There are a spread of Mg–Ti bond distances ranging from 2.94–3.09 Å. There are four inequivalent Ti sites. In the first Ti site, Ti is bonded to seven Mg and five Ti atoms to form distorted TiMg7Ti5 cuboctahedra that share corners with six equivalent MgMg4Ti8 cuboctahedra, corners with twelve TiMg7Ti5 cuboctahedra, edges with eight equivalent MgMg5Ti7 cuboctahedra, edges with ten TiMg8Ti4 cuboctahedra, faces with eight TiMg7Ti5 cuboctahedra, and faces with twelve MgMg4Ti8 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.88–3.12 Å. In the second Ti site, Ti is bonded to seven Mg and five Ti atoms to form distorted TiMg7Ti5 cuboctahedra that share corners with six equivalent MgMg4Ti8 cuboctahedra, corners with twelve TiMg7Ti5 cuboctahedra, edges with eight equivalent MgMg5Ti7 cuboctahedra, edges with ten TiMg8Ti4 cuboctahedra, faces with eight TiMg7Ti5 cuboctahedra, and faces with twelve MgMg4Ti8 cuboctahedra. There are a spread of Ti–Mg bond distances ranging from 2.94–3.09 Å. There are a spread of Ti–Ti bond distances ranging from 2.88–3.01 Å. In the third Ti site, Ti is bonded to eight Mg and four Ti atoms to form TiMg8Ti4 cuboctahedra that share corners with six equivalent TiMg8Ti4 cuboctahedra, corners with twelve equivalent MgMg5Ti7 cuboctahedra, edges with four equivalent MgMg4Ti8 cuboctahedra, edges with fourteen TiMg7Ti5 cuboctahedra, faces with eight TiMg7Ti5 cuboctahedra, and faces with twelve MgMg4Ti8 cuboctahedra. The Ti–Ti bond length is 3.01 Å. In the fourth Ti site, Ti is bonded to seven Mg and five Ti atoms to form distorted TiMg7Ti5 cuboctahedra that share corners with six equivalent MgMg4Ti8 cuboctahedra, corners with twelve TiMg7Ti5 cuboctahedra, edges with eight equivalent MgMg5Ti7 cuboctahedra, edges with ten TiMg8Ti4 cuboctahedra, faces with eight TiMg7Ti5 cuboctahedra, and faces with twelve MgMg4Ti8 cuboctahedra. The Ti–Ti bond length is 3.12 Å.
DOI: 10.17188/1697923
title: Materials Data on RbNdMnWO6 by Materials Project

description: RbNdWMnO6 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.82–3.07 Å. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.36–2.72 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with five equivalent MnO5 square pyramids. There are a spread of W–O bond distances ranging from 1.83–2.15 Å. Mn2+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with five equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 25–31°. There are a spread of Mn–O bond distances ranging from 2.08–2.23 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+, one W6+, and one Mn2+ atom. In the second O2- site, O2- is bonded to two equivalent Nd3+, one W6+, and one Mn2+ atom to form a mixture of distorted corner and edge-sharing ONd2MnW trigonal pyramids. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Nd3+, one W6+, and one Mn2+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Nd3+, one W6+, and one Mn2+ atom. In the fifth O2- site, O2- is bonded to two equivalent Nd3+, one W6+, and one Mn2+ atom to form a mixture of distorted corner and edge-sharing ONd2MnW tetrahedra. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Rb1+ and one W6+ atom.
DOI: 10.17188/1697924
title: Materials Data on Pr5Ni19 by Materials Project

description: Pr5Ni19 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are six shorter (2.90 Å) and twelve longer (3.20 Å) Pr–Ni bond lengths. In the second Pr site, Pr is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Pr–Ni bond distances ranging from 2.91–3.32 Å. In the third Pr site, Pr is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of Pr–Ni bond distances ranging from 2.88–3.20 Å. There are six inequivalent Ni sites. In the first Ni site, Ni is bonded to six equivalent Pr and six equivalent Ni atoms to form NiPr6Ni6 cuboctahedra that share corners with twelve equivalent NiPr5Ni7 cuboctahedra, edges with six equivalent NiPr6Ni6 cuboctahedra, and faces with eighteen equivalent NiPr5Ni7 cuboctahedra. All Ni–Ni bond lengths are 2.57 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Pr and six Ni atoms. There are three shorter (2.45 Å) and three longer (2.49 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Pr and six equivalent Ni atoms. All Ni–Ni bond lengths are 2.45 Å. In the fourth Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Pr and six Ni atoms. There are three shorter (2.46 Å) and three longer (2.48 Å) Ni–Ni bond lengths. In the fifth Ni site, Ni is bonded to five Pr and seven Ni atoms to form distorted NiPr5Ni7 cuboctahedra that share corners with seventeen NiPr6Ni6 cuboctahedra, edges with eight NiPr5Ni7 cuboctahedra, and faces with fourteen NiPr6Ni6 cuboctahedra. There are two shorter (2.50 Å) and two longer (2.52 Å) Ni–Ni bond lengths. In the sixth Ni site, Ni is bonded to four Pr and eight Ni atoms to form a mixture of edge, face, and corner-sharing NiPr4Ni8 cuboctahedra. There are two shorter (2.51 Å) and two longer (2.52 Å) Ni–Ni bond lengths.
DOI: 10.17188/1697925
title: Materials Data on TaCrRe2 by Materials Project

description: TaCrRe2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two TaCrRe2 ribbons oriented in the (1, 0, 0) direction. Ta is bonded in a linear geometry to two equivalent Re atoms. Both Ta–Re bond lengths are 2.30 Å. Cr is bonded in a linear geometry to two equivalent Re atoms. Both Cr–Re bond lengths are 2.63 Å. Re is bonded in a linear geometry to one Ta and one Cr atom.
DOI: 10.17188/1697926
title: Materials Data on Cs3P(SeO6)2 by Materials Project

description: Cs3P(SeO6)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Cs–O bond distances ranging from 3.20–3.69 Å. In the second Cs site, Cs is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Cs–O bond distances ranging from 3.08–3.47 Å. P is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. Se is bonded in a tetrahedral geometry to four O atoms. All Se–O bond lengths are 1.68 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to three Cs and one Se atom. In the second O site, O is bonded in a distorted single-bond geometry to three equivalent Cs and one Se atom. In the third O site, O is bonded in a single-bond geometry to two Cs and one P atom. In the fourth O site, O is bonded in a single-bond geometry to two Cs and one P atom. In the fifth O site, O is bonded in a single-bond geometry to three equivalent Cs and one Se atom. In the sixth O site, O is bonded in a distorted single-bond geometry to three Cs and one Se atom.
DOI: 10.17188/1697927
title: Materials Data on Ba8Lu3(Pt2O9)2 by Materials Project

description: Ba8Lu3(Pt2O9)2 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are three shorter (2.83 Å) and six longer (2.98 Å) Ba–O bond lengths. Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with two equivalent PtO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Lu–O bond lengths are 2.17 Å. There are two inequivalent Pt+2.75+ sites. In the first Pt+2.75+ site, Pt+2.75+ is bonded to six equivalent O2- atoms to form PtO6 octahedra that share corners with six equivalent LuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Pt–O bond lengths are 2.03 Å. In the second Pt+2.75+ site, Pt+2.75+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pt–O bond lengths are 2.02 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+, one Lu3+, and one Pt+2.75+ atom to form a mixture of distorted corner and face-sharing OBa4LuPt octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Lu3+, and one Pt+2.75+ atom.
DOI: 10.17188/1697928
title: Materials Data on Be3ZnO4 by Materials Project

description: Be3ZnO4 is Enargite-like structured and crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. there are two inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to four equivalent O2- atoms to form BeO4 tetrahedra that share corners with four equivalent ZnO4 tetrahedra and corners with eight equivalent BeO4 tetrahedra. All Be–O bond lengths are 1.67 Å. In the second Be2+ site, Be2+ is bonded to four equivalent O2- atoms to form BeO4 tetrahedra that share corners with four equivalent ZnO4 tetrahedra and corners with eight BeO4 tetrahedra. All Be–O bond lengths are 1.70 Å. Zn2+ is bonded to four equivalent O2- atoms to form ZnO4 tetrahedra that share corners with twelve BeO4 tetrahedra. All Zn–O bond lengths are 1.95 Å. O2- is bonded to three Be2+ and one Zn2+ atom to form corner-sharing OBe3Zn tetrahedra.