cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1679591
title: Materials Data on YbSF by Materials Project

description: SFYb crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to two equivalent S2- and six equivalent F1- atoms to form YbS2F6 hexagonal bipyramids that share corners with six equivalent YbS6 octahedra and edges with six equivalent YbS2F6 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 60°. Both Yb–S bond lengths are 3.00 Å. All Yb–F bond lengths are 2.36 Å. In the second Yb3+ site, Yb3+ is bonded to six equivalent S2- atoms to form YbS6 octahedra that share corners with six equivalent YbS2F6 hexagonal bipyramids and edges with six equivalent YbS6 octahedra. All Yb–S bond lengths are 2.74 Å. S2- is bonded to four Yb3+ atoms to form a mixture of distorted edge and corner-sharing SYb4 trigonal pyramids. F1- is bonded in a trigonal planar geometry to three equivalent Yb3+ atoms.
DOI: 10.17188/1679592
title: Materials Data on Ga3Ag by Materials Project

description: AgGa3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ag is bonded to twelve Ga atoms to form AgGa12 cuboctahedra that share corners with four equivalent AgGa12 cuboctahedra, corners with eight equivalent GaGa8Ag4 cuboctahedra, edges with eight equivalent AgGa12 cuboctahedra, edges with sixteen equivalent GaGa8Ag4 cuboctahedra, faces with four equivalent AgGa12 cuboctahedra, and faces with fourteen GaGa8Ag4 cuboctahedra. There are four shorter (2.97 Å) and eight longer (2.98 Å) Ag–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Ag and eight Ga atoms to form GaGa8Ag4 cuboctahedra that share corners with twelve equivalent GaGa8Ag4 cuboctahedra, edges with eight equivalent AgGa12 cuboctahedra, edges with sixteen GaGa8Ag4 cuboctahedra, faces with four equivalent AgGa12 cuboctahedra, and faces with fourteen GaGa8Ag4 cuboctahedra. There are four shorter (2.97 Å) and four longer (2.98 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded to four equivalent Ag and eight equivalent Ga atoms to form GaGa8Ag4 cuboctahedra that share corners with four equivalent GaGa8Ag4 cuboctahedra, corners with eight equivalent AgGa12 cuboctahedra, edges with twenty-four GaGa8Ag4 cuboctahedra, faces with six equivalent AgGa12 cuboctahedra, and faces with twelve GaGa8Ag4 cuboctahedra.
DOI: 10.17188/1679593
title: Materials Data on Ho3Th by Materials Project

description: ThHo3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Th is bonded to twelve equivalent Ho atoms to form ThHo12 cuboctahedra that share corners with six equivalent ThHo12 cuboctahedra, corners with twelve equivalent HoHo8Th4 cuboctahedra, edges with eighteen equivalent HoHo8Th4 cuboctahedra, faces with eight equivalent ThHo12 cuboctahedra, and faces with twelve equivalent HoHo8Th4 cuboctahedra. There are six shorter (3.55 Å) and six longer (3.56 Å) Th–Ho bond lengths. Ho is bonded to four equivalent Th and eight equivalent Ho atoms to form HoHo8Th4 cuboctahedra that share corners with four equivalent ThHo12 cuboctahedra, corners with fourteen equivalent HoHo8Th4 cuboctahedra, edges with six equivalent ThHo12 cuboctahedra, edges with twelve equivalent HoHo8Th4 cuboctahedra, faces with four equivalent ThHo12 cuboctahedra, and faces with sixteen equivalent HoHo8Th4 cuboctahedra. There are four shorter (3.55 Å) and four longer (3.56 Å) Ho–Ho bond lengths.
DOI: 10.17188/1679594
title: Materials Data on Nd2(OF)3 by Materials Project

description: Nd2(OF)3 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a distorted q6 geometry to three equivalent O and six equivalent F atoms. All Nd–O bond lengths are 2.45 Å. All Nd–F bond lengths are 2.54 Å. In the second Nd site, Nd is bonded in a 9-coordinate geometry to six equivalent O and three equivalent F atoms. All Nd–O bond lengths are 2.44 Å. All Nd–F bond lengths are 2.40 Å. O is bonded in a trigonal non-coplanar geometry to three Nd atoms. F is bonded in a trigonal non-coplanar geometry to three Nd atoms.
DOI: 10.17188/1679595
title: Materials Data on Sm4Th3O12 by Materials Project

description: Th3Sm4O12 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.37–2.56 Å. In the second Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.37–2.54 Å. In the third Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.36–2.86 Å. There are four inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to five O2- atoms to form corner-sharing SmO5 trigonal bipyramids. There are a spread of Sm–O bond distances ranging from 2.21–2.40 Å. In the second Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.36–2.62 Å. In the third Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are four shorter (2.37 Å) and three longer (2.59 Å) Sm–O bond lengths. In the fourth Sm3+ site, Sm3+ is bonded to five O2- atoms to form corner-sharing SmO5 trigonal bipyramids. There are a spread of Sm–O bond distances ranging from 2.22–2.36 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to one Th4+ and three equivalent Sm3+ atoms to form OSm3Th tetrahedra that share corners with thirteen OSm3Th tetrahedra and edges with six OSm4 tetrahedra. In the second O2- site, O2- is bonded to four Th4+ atoms to form a mixture of corner and edge-sharing OTh4 tetrahedra. In the third O2- site, O2- is bonded to four Th4+ atoms to form OTh4 tetrahedra that share corners with sixteen OSm3Th tetrahedra and edges with six OSmTh3 tetrahedra. In the fourth O2- site, O2- is bonded to four Th4+ atoms to form OTh4 tetrahedra that share corners with sixteen OSm3Th tetrahedra and edges with six OTh4 tetrahedra. In the fifth O2- site, O2- is bonded to four Th4+ atoms to form OTh4 tetrahedra that share corners with thirteen OTh4 tetrahedra and edges with six OSmTh3 tetrahedra. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Th4+ and three equivalent Sm3+ atoms. In the seventh O2- site, O2- is bonded to three equivalent Th4+ and one Sm3+ atom to form a mixture of corner and edge-sharing OSmTh3 tetrahedra. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to four Sm3+ atoms. In the ninth O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of distorted corner and edge-sharing OSm4 tetrahedra. In the tenth O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of corner and edge-sharing OSm4 tetrahedra. In the eleventh O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of distorted corner and edge-sharing OSm4 tetrahedra. In the twelfth O2- site, O2- is bonded to three equivalent Th4+ and one Sm3+ atom to form OSmTh3 tetrahedra that share corners with fifteen OTh4 tetrahedra and edges with six OSm3Th tetrahedra.
DOI: 10.17188/1679597
title: Materials Data on Ce2NiSn4 by Materials Project

description: Ce2NiSn4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Ce–Sn bond distances ranging from 3.25–3.42 Å. In the second Ce site, Ce is bonded in a 4-coordinate geometry to four equivalent Ni and ten Sn atoms. All Ce–Ni bond lengths are 3.52 Å. There are a spread of Ce–Sn bond distances ranging from 3.35–3.69 Å. Ni is bonded in a 5-coordinate geometry to four equivalent Ce and five Sn atoms. There are one shorter (2.49 Å) and four longer (2.55 Å) Ni–Sn bond lengths. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to four Ce, two equivalent Ni, and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.19 Å. In the second Sn site, Sn is bonded in a 10-coordinate geometry to four Ce, two equivalent Ni, and four equivalent Sn atoms. In the third Sn site, Sn is bonded in a 9-coordinate geometry to six Ce, one Ni, and two equivalent Sn atoms. Both Sn–Sn bond lengths are 2.95 Å. In the fourth Sn site, Sn is bonded in a 4-coordinate geometry to six Ce and two equivalent Sn atoms.
DOI: 10.17188/1679598
title: Materials Data on MgCr2O5 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: 10.17188/1679599
title: Materials Data on Nd3Ta(ClO2)3 by Materials Project

description: Nd3Ta(O2Cl)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Nd is bonded in a 10-coordinate geometry to six equivalent O and four equivalent Cl atoms. There are a spread of Nd–O bond distances ranging from 2.41–2.66 Å. There are three shorter (3.01 Å) and one longer (3.07 Å) Nd–Cl bond lengths. Ta is bonded in a distorted pentagonal pyramidal geometry to six equivalent O atoms. All Ta–O bond lengths are 2.00 Å. O is bonded to three equivalent Nd and one Ta atom to form a mixture of distorted edge and corner-sharing ONd3Ta tetrahedra. Cl is bonded in a see-saw-like geometry to four equivalent Nd atoms.
DOI: 10.17188/1679600
title: Materials Data on MnOF 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: 10.17188/1679601
title: Materials Data on V(AgO)4 by Materials Project

description: AgAg3VO4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. V4+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All V–O bond lengths are 1.76 Å. Ag1+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent O2- atoms. There are a spread of Ag–O bond distances ranging from 2.36–2.39 Å. O2- is bonded to one V4+ and three equivalent Ag1+ atoms to form distorted corner-sharing OVAg3 tetrahedra.
DOI: 10.17188/1679602
title: Materials Data on Yb5Sn3 by Materials Project

description: Yb5Sn3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a distorted square co-planar geometry to six Sn atoms. There are four shorter (3.21 Å) and two longer (3.82 Å) Yb–Sn bond lengths. In the second Yb site, Yb is bonded to five Sn atoms to form a mixture of distorted corner, edge, and face-sharing YbSn5 trigonal bipyramids. There are a spread of Yb–Sn bond distances ranging from 3.17–3.42 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to ten Yb atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to eight Yb and one Sn atom. The Sn–Sn bond length is 2.90 Å.
DOI: 10.17188/1679603
title: Materials Data on EuS by Materials Project

description: EuS crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two EuS sheets oriented in the (0, 0, 1) direction. there are two inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing EuS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.90 Å) and two longer (2.95 Å) Eu–S bond lengths. In the second Eu2+ site, Eu2+ is bonded in a single-bond geometry to five S2- atoms. There are one shorter (2.85 Å) and four longer (2.91 Å) Eu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to six Eu2+ atoms to form SEu6 octahedra that share corners with four equivalent SEu6 octahedra, edges with four equivalent SEu6 octahedra, and edges with eight equivalent SEu5 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded to five Eu2+ atoms to form SEu5 square pyramids that share corners with five equivalent SEu5 square pyramids, edges with four equivalent SEu6 octahedra, and edges with four equivalent SEu5 square pyramids.
DOI: 10.17188/1679604
title: Materials Data on U5Sn4 by Materials Project

description: U5Sn4 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded in a 8-coordinate geometry to two equivalent U and six equivalent Sn atoms. Both U–U bond lengths are 3.09 Å. All U–Sn bond lengths are 3.33 Å. In the second U site, U is bonded to seven Sn atoms to form a mixture of distorted edge, face, and corner-sharing USn7 pentagonal bipyramids. There are a spread of U–Sn bond distances ranging from 3.12–3.19 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 6-coordinate geometry to six equivalent U and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.09 Å. In the second Sn site, Sn is bonded in a 9-coordinate geometry to nine U atoms.
DOI: 10.17188/1679605
title: Materials Data on LiMnVO4 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: 10.17188/1679607
title: Materials Data on Fe3(PO8)2 by Materials Project

description: Fe3(PO7)2O2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two hydrogen peroxide molecules and one Fe3(PO7)2 framework. In the Fe3(PO7)2 framework, there are three inequivalent Fe sites. In the first Fe site, Fe is bonded to four O atoms to form distorted FeO4 tetrahedra that share corners with two PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.86–1.94 Å. In the second Fe site, Fe is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Fe–O bond distances ranging from 1.91–2.35 Å. In the third Fe site, Fe is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Fe–O bond distances ranging from 1.92–2.27 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one FeO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one FeO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to one Fe and one O atom. The O–O bond length is 1.35 Å. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one O atom. In the third O site, O is bonded in a distorted L-shaped geometry to one Fe and one O atom. The O–O bond length is 1.33 Å. In the fourth O site, O is bonded in an L-shaped geometry to one Fe and one O atom. The O–O bond length is 1.32 Å. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Fe and one P atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the twelfth O site, O is bonded in a bent 120 degrees geometry to one Fe and one P atom. In the thirteenth O site, O is bonded in a 1-coordinate geometry to two Fe and one O atom. In the fourteenth O site, O is bonded in a 3-coordinate geometry to two Fe and one O atom.
DOI: 10.17188/1679608
title: Materials Data on YbAlCu4 by Materials Project

description: YbCu4Al crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Yb is bonded in a 6-coordinate geometry to fifteen Cu and three equivalent Al atoms. There are three shorter (2.97 Å) and twelve longer (3.27 Å) Yb–Cu bond lengths. All Yb–Al bond lengths are 2.97 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Yb, six equivalent Cu, and three equivalent Al atoms to form CuYb3Al3Cu6 cuboctahedra that share corners with nine equivalent AlYb3Cu9 cuboctahedra, corners with twelve equivalent CuYb4Al2Cu6 cuboctahedra, edges with six equivalent CuYb3Al3Cu6 cuboctahedra, faces with three equivalent AlYb3Cu9 cuboctahedra, and faces with twenty CuYb3Al3Cu6 cuboctahedra. All Cu–Cu bond lengths are 2.50 Å. All Cu–Al bond lengths are 2.97 Å. In the second Cu site, Cu is bonded to four equivalent Yb, six Cu, and two equivalent Al atoms to form distorted CuYb4Al2Cu6 cuboctahedra that share corners with four equivalent AlYb3Cu9 cuboctahedra, corners with twenty CuYb3Al3Cu6 cuboctahedra, edges with ten equivalent CuYb4Al2Cu6 cuboctahedra, faces with six equivalent AlYb3Cu9 cuboctahedra, and faces with sixteen CuYb3Al3Cu6 cuboctahedra. There are two shorter (2.56 Å) and two longer (2.59 Å) Cu–Cu bond lengths. Both Cu–Al bond lengths are 2.51 Å. Al is bonded to three equivalent Yb and nine Cu atoms to form distorted AlYb3Cu9 cuboctahedra that share corners with twenty-one CuYb3Al3Cu6 cuboctahedra, edges with six equivalent AlYb3Cu9 cuboctahedra, faces with two equivalent AlYb3Cu9 cuboctahedra, and faces with twenty-one CuYb3Al3Cu6 cuboctahedra.
DOI: 10.17188/1679609
title: Materials Data on Sm2Ga5Fe12 by Materials Project

description: Sm2Fe12Ga5 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sm is bonded in a 10-coordinate geometry to fifteen Fe and four Ga atoms. There are a spread of Sm–Fe bond distances ranging from 3.02–3.37 Å. There are one shorter (3.22 Å) and three longer (3.41 Å) Sm–Ga bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Sm, six Fe, and four Ga atoms. There are a spread of Fe–Fe bond distances ranging from 2.59–2.65 Å. There are two shorter (2.51 Å) and two longer (2.91 Å) Fe–Ga bond lengths. In the second Fe site, Fe is bonded to three equivalent Sm, six Fe, and three Ga atoms to form distorted FeSm3Ga3Fe6 cuboctahedra that share corners with five equivalent GaSm2Ga2Fe8 cuboctahedra, corners with ten equivalent FeSm3Ga3Fe6 cuboctahedra, edges with three equivalent GaSm2Ga2Fe8 cuboctahedra, edges with five equivalent FeSm3Ga3Fe6 cuboctahedra, faces with three equivalent GaSm2Ga2Fe8 cuboctahedra, and faces with seven equivalent FeSm3Ga3Fe6 cuboctahedra. Both Fe–Fe bond lengths are 2.47 Å. There are two shorter (2.52 Å) and one longer (2.72 Å) Fe–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to two equivalent Sm, eight Fe, and two equivalent Ga atoms to form distorted GaSm2Ga2Fe8 cuboctahedra that share corners with four equivalent GaSm2Ga2Fe8 cuboctahedra, corners with ten equivalent FeSm3Ga3Fe6 cuboctahedra, edges with six equivalent FeSm3Ga3Fe6 cuboctahedra, faces with four equivalent GaSm2Ga2Fe8 cuboctahedra, and faces with six equivalent FeSm3Ga3Fe6 cuboctahedra. Both Ga–Ga bond lengths are 2.65 Å. In the second Ga site, Ga is bonded in a 8-coordinate geometry to one Sm, nine Fe, and four Ga atoms. The Ga–Ga bond length is 2.45 Å.
DOI: 10.17188/1679610
title: Materials Data on Li9Cr2(H9O7)3 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: 10.17188/1679612
title: Materials Data on Fe3W5N8 by Materials Project

description: W5Fe3N8 is Caswellsilverite-like structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are three inequivalent W3+ sites. In the first W3+ site, W3+ is bonded to six N3- atoms to form WN6 octahedra that share corners with six equivalent WN6 pentagonal pyramids, corners with six equivalent FeN6 pentagonal pyramids, edges with six equivalent WN6 octahedra, a faceface with one WN6 pentagonal pyramid, and a faceface with one FeN6 pentagonal pyramid. There are three shorter (2.13 Å) and three longer (2.27 Å) W–N bond lengths. In the second W3+ site, W3+ is bonded to six N3- atoms to form WN6 octahedra that share corners with twelve FeN6 pentagonal pyramids, edges with six equivalent WN6 octahedra, and faces with two FeN6 pentagonal pyramids. All W–N bond lengths are 2.14 Å. In the third W3+ site, W3+ is bonded to six equivalent N3- atoms to form a mixture of distorted edge, face, and corner-sharing WN6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 44°. All W–N bond lengths are 2.15 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six equivalent N3- atoms to form distorted FeN6 pentagonal pyramids that share corners with twelve equivalent WN6 octahedra, edges with six equivalent FeN6 pentagonal pyramids, and faces with two equivalent WN6 octahedra. The corner-sharing octahedral tilt angles are 45°. All Fe–N bond lengths are 2.20 Å. In the second Fe3+ site, Fe3+ is bonded to six N3- atoms to form distorted FeN6 pentagonal pyramids that share corners with twelve WN6 octahedra, edges with six equivalent FeN6 pentagonal pyramids, and faces with two WN6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are three shorter (2.18 Å) and three longer (2.21 Å) Fe–N bond lengths. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to six W3+ atoms to form a mixture of distorted edge, face, and corner-sharing NW6 pentagonal pyramids. In the second N3- site, N3- is bonded to three equivalent W3+ and three equivalent Fe3+ atoms to form a mixture of distorted edge, face, and corner-sharing NFe3W3 pentagonal pyramids. In the third N3- site, N3- is bonded to three equivalent W3+ and three equivalent Fe3+ atoms to form distorted NFe3W3 pentagonal pyramids that share corners with nine NW6 pentagonal pyramids, edges with nine NW6 pentagonal pyramids, and a faceface with one NFe3W3 pentagonal pyramid. In the fourth N3- site, N3- is bonded to three equivalent W3+ and three equivalent Fe3+ atoms to form a mixture of distorted edge, face, and corner-sharing NFe3W3 pentagonal pyramids.
DOI: 10.17188/1679613
title: Materials Data on CaBeGe by Materials Project

description: CaBeGe crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ca is bonded to six equivalent Be and six equivalent Ge atoms to form a mixture of edge and face-sharing CaBe6Ge6 cuboctahedra. All Ca–Be bond lengths are 3.15 Å. All Ca–Ge bond lengths are 3.15 Å. Be is bonded in a distorted trigonal planar geometry to six equivalent Ca and three equivalent Ge atoms. All Be–Ge bond lengths are 2.29 Å. Ge is bonded in a distorted trigonal planar geometry to six equivalent Ca and three equivalent Be atoms.