cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1689534
title: Materials Data on Nd4MgPt by Materials Project

description: MgNd4Pt crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Nd atoms to form a mixture of corner and face-sharing MgNd9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.21 Å. There are a spread of Mg–Nd bond distances ranging from 3.45–3.66 Å. There are three inequivalent Nd sites. In the first Nd site, Nd is bonded in a 3-coordinate geometry to three equivalent Mg, three equivalent Nd, and three equivalent Pt atoms. All Nd–Nd bond lengths are 3.69 Å. All Nd–Pt bond lengths are 2.94 Å. In the second Nd site, Nd is bonded in a bent 150 degrees geometry to two equivalent Mg, four equivalent Nd, and two equivalent Pt atoms. All Nd–Nd bond lengths are 3.79 Å. Both Nd–Pt bond lengths are 2.95 Å. In the third Nd site, Nd is bonded in a 4-coordinate geometry to two equivalent Mg, ten Nd, and two equivalent Pt atoms. All Nd–Nd bond lengths are 3.72 Å. Both Nd–Pt bond lengths are 3.69 Å. Pt is bonded in a 6-coordinate geometry to nine Nd atoms.
DOI: 10.17188/1689535
title: Materials Data on MnV4NiO12 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: 10.17188/1689536
title: Materials Data on Er2MgCd by Materials Project

description: MgEr2Cd is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Er atoms. All Mg–Er bond lengths are 3.24 Å. Er is bonded in a distorted body-centered cubic geometry to four equivalent Mg and four equivalent Cd atoms. All Er–Cd bond lengths are 3.24 Å. Cd is bonded in a body-centered cubic geometry to eight equivalent Er atoms.
DOI: 10.17188/1689537
title: Materials Data on Li3MnO3 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: 10.17188/1689538
title: Materials Data on MnAgPO4 by Materials Project

description: MnAgPO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four PO4 tetrahedra, corners with two equivalent MnO5 trigonal bipyramids, an edgeedge with one MnO6 octahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.12–2.43 Å. In the second Mn2+ site, Mn2+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with two equivalent MnO6 octahedra and corners with five PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–86°. There are a spread of Mn–O bond distances ranging from 2.11–2.22 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ag–O bond distances ranging from 2.33–2.76 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.28–3.02 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent MnO6 octahedra, corners with two equivalent MnO5 trigonal bipyramids, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 35–59°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three equivalent MnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 44°. There is one shorter (1.54 Å) and three longer (1.57 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn2+, one Ag1+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Mn2+, one Ag1+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Mn2+, two Ag1+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Mn2+, one Ag1+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Ag1+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Mn2+, one Ag1+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Mn2+, two Ag1+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Mn2+, two equivalent Ag1+, and one P5+ atom.
DOI: 10.17188/1689539
title: Materials Data on PrCrO3 by Materials Project

description: PrCrO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.38–2.77 Å. Cr3+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles are 28°. There are two shorter (2.02 Å) and four longer (2.03 Å) Cr–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Pr3+ and two equivalent Cr3+ atoms to form distorted corner-sharing OPr2Cr2 tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Pr3+ and two equivalent Cr3+ atoms.
DOI: 10.17188/1689540
title: Materials Data on UMnS2O15 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: 10.17188/1689541
title: Materials Data on Fe4CoB2P by Materials Project

description: Fe4CoB2P crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Fe2+ is bonded to three equivalent B3- and two equivalent P3- atoms to form a mixture of distorted face, edge, and corner-sharing FeB3P2 trigonal bipyramids. There are two shorter (2.15 Å) and one longer (2.16 Å) Fe–B bond lengths. Both Fe–P bond lengths are 2.30 Å. Co1+ is bonded in a distorted square co-planar geometry to four equivalent B3- and two equivalent P3- atoms. All Co–B bond lengths are 2.13 Å. Both Co–P bond lengths are 2.62 Å. B3- is bonded in a 9-coordinate geometry to six equivalent Fe2+, two equivalent Co1+, and one B3- atom. The B–B bond length is 1.84 Å. P3- is bonded in a 10-coordinate geometry to eight equivalent Fe2+ and two equivalent Co1+ atoms.
DOI: 10.17188/1689542
title: Materials Data on CaAl2(Si8O19)2 by Materials Project

description: CaAl2(Si4O9)4O2 is Low Tridymite-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional and consists of eight water molecules and one CaAl2(Si4O9)4 framework. In the CaAl2(Si4O9)4 framework, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.63–2.87 Å. Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.77 Å. There are five inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.57–1.66 Å. In the third Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.68 Å. In the fourth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.57–1.70 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the second O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the third O site, O is bonded in a linear geometry to one Al and one Si atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the sixth O site, O is bonded in a linear geometry to two Si atoms. In the seventh O site, O is bonded in a linear geometry to two equivalent Si atoms. In the eighth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the ninth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the tenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and two equivalent Si atoms. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to one Ca and two Si atoms. In the thirteenth O site, O is bonded in a distorted trigonal planar geometry to one Ca and two equivalent Si atoms.
DOI: 10.17188/1689543
title: Materials Data on Be2Tl2Cu(O3F4)2 by Materials Project

description: Be2CuTl2(O3F4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Be is bonded to four F atoms to form BeF4 tetrahedra that share corners with four equivalent TlOF4 square pyramids. There are a spread of Be–F bond distances ranging from 1.53–1.68 Å. Cu is bonded in a square co-planar geometry to four O atoms. There is two shorter (1.81 Å) and two longer (2.02 Å) Cu–O bond length. Tl is bonded to one O and four F atoms to form distorted TlOF4 square pyramids that share corners with four equivalent BeF4 tetrahedra. The Tl–O bond length is 2.03 Å. There are a spread of Tl–F bond distances ranging from 2.11–2.53 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Cu and one O atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Cu and one Tl atom. There are four inequivalent F sites. In the first F site, F is bonded in a distorted single-bond geometry to one Be and one Tl atom. In the second F site, F is bonded in a bent 120 degrees geometry to one Be and one Tl atom. In the third F site, F is bonded in a 2-coordinate geometry to one Be and one Tl atom. In the fourth F site, F is bonded in a distorted bent 150 degrees geometry to one Be and one Tl atom.
DOI: 10.17188/1689545
title: Materials Data on SmEuSe2 by Materials Project

description: EuSmSe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Eu2+ is bonded to six equivalent Se2- atoms to form EuSe6 octahedra that share corners with six equivalent SmSe6 octahedra, edges with six equivalent EuSe6 octahedra, and edges with six equivalent SmSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Eu–Se bond lengths are 3.02 Å. Sm2+ is bonded to six equivalent Se2- atoms to form SmSe6 octahedra that share corners with six equivalent EuSe6 octahedra, edges with six equivalent EuSe6 octahedra, and edges with six equivalent SmSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Sm–Se bond lengths are 2.96 Å. Se2- is bonded to three equivalent Eu2+ and three equivalent Sm2+ atoms to form a mixture of edge and corner-sharing SeSm3Eu3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1689547
title: Materials Data on YCuGe by Materials Project

description: YCuGe is hexagonal omega structure-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Y is bonded to six equivalent Cu and six equivalent Ge atoms to form a mixture of face and edge-sharing YCu6Ge6 cuboctahedra. All Y–Cu bond lengths are 3.07 Å. All Y–Ge bond lengths are 3.07 Å. Cu is bonded in a 9-coordinate geometry to six equivalent Y and three equivalent Ge atoms. All Cu–Ge bond lengths are 2.44 Å. Ge is bonded in a 9-coordinate geometry to six equivalent Y and three equivalent Cu atoms.
DOI: 10.17188/1689548
title: Materials Data on Ba2YGaTe5 by Materials Project

description: Ba2YGaTe5 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.48–3.86 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.47–4.03 Å. Y3+ is bonded to six Te2- atoms to form YTe6 octahedra that share edges with two equivalent YTe6 octahedra and edges with two equivalent GaTe4 tetrahedra. There are a spread of Y–Te bond distances ranging from 3.02–3.27 Å. Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share corners with two equivalent GaTe4 tetrahedra and edges with two equivalent YTe6 octahedra. There are a spread of Ga–Te bond distances ranging from 2.61–2.76 Å. There are five inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to four Ba2+ and one Y3+ atom to form TeBa4Y square pyramids that share corners with two equivalent TeBa3Y2Ga octahedra, corners with four equivalent TeBa4Ga square pyramids, corners with two equivalent TeBa3Y2 trigonal bipyramids, edges with three equivalent TeBa3Y2Ga octahedra, edges with four TeBa4Y square pyramids, and edges with three equivalent TeBa3Y2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 30°. In the second Te2- site, Te2- is bonded to three Ba2+ and two equivalent Y3+ atoms to form distorted TeBa3Y2 trigonal bipyramids that share corners with two equivalent TeBa3Y2Ga octahedra, corners with six TeBa4Y square pyramids, edges with three equivalent TeBa3Y2Ga octahedra, edges with four TeBa4Y square pyramids, and edges with two equivalent TeBa3Y2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 7°. In the third Te2- site, Te2- is bonded to three Ba2+, two equivalent Y3+, and one Ga3+ atom to form distorted TeBa3Y2Ga octahedra that share corners with six TeBa4Y square pyramids, corners with two equivalent TeBa3Y2 trigonal bipyramids, edges with two equivalent TeBa3Y2Ga octahedra, edges with three equivalent TeBa4Y square pyramids, edges with three equivalent TeBa3Y2 trigonal bipyramids, and a faceface with one TeBa4Ga square pyramid. In the fourth Te2- site, Te2- is bonded to four Ba2+ and one Ga3+ atom to form distorted TeBa4Ga square pyramids that share corners with four equivalent TeBa3Y2Ga octahedra, corners with four equivalent TeBa4Y square pyramids, corners with four equivalent TeBa3Y2 trigonal bipyramids, edges with four TeBa4Y square pyramids, an edgeedge with one TeBa3Y2 trigonal bipyramid, and a faceface with one TeBa3Y2Ga octahedra. The corner-sharing octahedra tilt angles range from 41–66°. In the fifth Te2- site, Te2- is bonded in a 4-coordinate geometry to one Ba2+, one Y3+, and two equivalent Ga3+ atoms.
DOI: 10.17188/1689549
title: Materials Data on CsMn2(PO3)6 by Materials Project

description: CsMn2(PO3)6 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Cs1+ is bonded in a 2-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.17–3.78 Å. Mn+2.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.02–2.16 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MnO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MnO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–48°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MnO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There is two shorter (1.51 Å) and two longer (1.60 Å) P–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Mn+2.50+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Mn+2.50+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn+2.50+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn+2.50+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Mn+2.50+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Mn+2.50+, and one P5+ atom.
DOI: 10.17188/1689550
title: Materials Data on Li2TiFe2O5 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: 10.17188/1689553
title: Materials Data on HoAu6 by Materials Project

description: HoAu6 crystallizes in the tetragonal P4_2/ncm space group. The structure is three-dimensional. Ho3+ is bonded in a 5-coordinate geometry to fifteen Au+0.50- atoms. There are a spread of Ho–Au bond distances ranging from 3.02–3.49 Å. There are five inequivalent Au+0.50- sites. In the first Au+0.50- site, Au+0.50- is bonded in a 2-coordinate geometry to three equivalent Ho3+ and five Au+0.50- atoms. There are a spread of Au–Au bond distances ranging from 2.81–3.15 Å. In the second Au+0.50- site, Au+0.50- is bonded in a distorted bent 120 degrees geometry to three equivalent Ho3+ and four Au+0.50- atoms. There are a spread of Au–Au bond distances ranging from 2.89–2.93 Å. In the third Au+0.50- site, Au+0.50- is bonded in a 10-coordinate geometry to two equivalent Ho3+ and eight Au+0.50- atoms. In the fourth Au+0.50- site, Au+0.50- is bonded in a distorted linear geometry to two equivalent Ho3+ and four equivalent Au+0.50- atoms. All Au–Au bond lengths are 2.85 Å. In the fifth Au+0.50- site, Au+0.50- is bonded in a 12-coordinate geometry to two equivalent Ho3+ and ten Au+0.50- atoms. There are a spread of Au–Au bond distances ranging from 2.89–3.11 Å.
DOI: 10.17188/1689554
title: Materials Data on Cs3BiI6 by Materials Project

description: (Cs)2CsBiI6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight cesium molecules and one CsBiI6 framework. In the CsBiI6 framework, Cs1+ is bonded to six equivalent I1- atoms to form CsI6 octahedra that share corners with six equivalent BiI6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cs–I bond lengths are 3.63 Å. Bi3+ is bonded to six equivalent I1- atoms to form BiI6 octahedra that share corners with six equivalent CsI6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Bi–I bond lengths are 3.09 Å. I1- is bonded in a linear geometry to one Cs1+ and one Bi3+ atom.
DOI: 10.17188/1689555
title: Materials Data on Tl2CuPb(NO2)6 by Materials Project

description: Tl2PbCu(NO2)6 crystallizes in the cubic Fm-3 space group. The structure is three-dimensional and consists of four copper molecules and one Tl2Pb(NO2)6 framework. In the Tl2Pb(NO2)6 framework, Tl2+ is bonded to twelve equivalent O2- atoms to form TlO12 cuboctahedra that share edges with six equivalent TlO12 cuboctahedra and faces with four equivalent PbO12 cuboctahedra. All Tl–O bond lengths are 3.16 Å. Pb4+ is bonded to twelve equivalent O2- atoms to form PbO12 cuboctahedra that share faces with eight equivalent TlO12 cuboctahedra. All Pb–O bond lengths are 2.81 Å. N+2.33+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.26 Å. O2- is bonded in a single-bond geometry to two equivalent Tl2+, one Pb4+, and one N+2.33+ atom.
DOI: 10.17188/1689556
title: Materials Data on YbZnCuSi2 by Materials Project

description: YbCuZnSi2 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Yb3+ is bonded to eight equivalent Si4- atoms to form YbSi8 hexagonal bipyramids that share corners with eight equivalent CuSi4 tetrahedra, corners with eight equivalent ZnSi4 tetrahedra, edges with four equivalent YbSi8 hexagonal bipyramids, edges with four equivalent CuSi4 tetrahedra, edges with four equivalent ZnSi4 tetrahedra, and faces with four equivalent YbSi8 hexagonal bipyramids. All Yb–Si bond lengths are 3.10 Å. Cu3+ is bonded to four equivalent Si4- atoms to form CuSi4 tetrahedra that share corners with eight equivalent YbSi8 hexagonal bipyramids, corners with four equivalent CuSi4 tetrahedra, edges with four equivalent YbSi8 hexagonal bipyramids, and edges with four equivalent ZnSi4 tetrahedra. All Cu–Si bond lengths are 2.45 Å. Zn2+ is bonded to four equivalent Si4- atoms to form ZnSi4 tetrahedra that share corners with eight equivalent YbSi8 hexagonal bipyramids, corners with four equivalent ZnSi4 tetrahedra, edges with four equivalent YbSi8 hexagonal bipyramids, and edges with four equivalent CuSi4 tetrahedra. All Zn–Si bond lengths are 2.45 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Yb3+, two equivalent Cu3+, two equivalent Zn2+, and one Si4- atom. The Si–Si bond length is 2.33 Å.
DOI: 10.17188/1689557
title: Materials Data on LiMnPO4 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: 10.17188/1689559
title: Materials Data on Be3Si3(NiO6)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