cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1189705
title: Materials Data on Ca4Sb2O by Materials Project

description: Ca4Sb2O is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to five equivalent Sb3- and one O2- atom to form a mixture of distorted edge and corner-sharing CaSb5O octahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are one shorter (3.20 Å) and four longer (3.36 Å) Ca–Sb bond lengths. The Ca–O bond length is 2.71 Å. In the second Ca2+ site, Ca2+ is bonded in a linear geometry to four equivalent Sb3- and two equivalent O2- atoms. All Ca–Sb bond lengths are 3.28 Å. Both Ca–O bond lengths are 2.36 Å. Sb3- is bonded in a 9-coordinate geometry to nine Ca2+ atoms. O2- is bonded to six Ca2+ atoms to form corner-sharing OCa6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1189706
title: Materials Data on Sr2Ta2O7 by Materials Project

description: Sr2Ta2O7 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with six equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight TaO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.65–2.92 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.62 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with six equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–15°. There are a spread of Ta–O bond distances ranging from 1.91–2.10 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–16°. There are a spread of Ta–O bond distances ranging from 1.88–2.18 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Sr2+ and one Ta5+ atom to form distorted corner-sharing OSr3Ta tetrahedra. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Sr2+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Sr2+ and two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Ta5+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two Ta5+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Sr2+ and one Ta5+ atom.
DOI: 10.17188/1189707
title: Materials Data on Ti(PS3)2 by Materials Project

description: TiP2S6 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Ti2+ is bonded in an octahedral geometry to six S2- atoms. There are two shorter (2.43 Å) and four longer (2.46 Å) Ti–S bond lengths. P5+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.02–2.05 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to one Ti2+ and one P5+ atom. In the second S2- site, S2- is bonded in a water-like geometry to one Ti2+ and one P5+ atom. In the third S2- site, S2- is bonded in an L-shaped geometry to one Ti2+ and one P5+ atom.
DOI: 10.17188/1189708
title: Materials Data on Mg2Si by Materials Project

description: Mg2Si is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing MgSi4 tetrahedra. All Mg–Si bond lengths are 2.76 Å. Si4- is bonded in a body-centered cubic geometry to eight equivalent Mg2+ atoms.
DOI: 10.17188/1189709
title: Materials Data on NaSiAu3 by Materials Project

description: NaAu3Si crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Na1+ is bonded in a 12-coordinate geometry to one Na1+, twelve equivalent Au1+, and three equivalent Si4- atoms. The Na–Na bond length is 3.04 Å. There are a spread of Na–Au bond distances ranging from 3.05–3.37 Å. All Na–Si bond lengths are 3.24 Å. Au1+ is bonded in a 12-coordinate geometry to four equivalent Na1+ and two equivalent Si4- atoms. There are one shorter (2.49 Å) and one longer (2.64 Å) Au–Si bond lengths. Si4- is bonded in a 9-coordinate geometry to three equivalent Na1+ and six equivalent Au1+ atoms.
DOI: 10.17188/1189710
title: Materials Data on NaGeAu3 by Materials Project

description: NaAu3Ge crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Na1+ is bonded in a 12-coordinate geometry to twelve equivalent Au1- atoms. There are a spread of Na–Au bond distances ranging from 3.13–3.40 Å. Au1- is bonded in a 12-coordinate geometry to four equivalent Na1+, six equivalent Au1-, and two equivalent Ge2+ atoms. There are a spread of Au–Au bond distances ranging from 2.93–3.12 Å. There are one shorter (2.57 Å) and one longer (2.71 Å) Au–Ge bond lengths. Ge2+ is bonded in a 6-coordinate geometry to six equivalent Au1- atoms.
DOI: 10.17188/1189711
title: Materials Data on CdPd3O4 by Materials Project

description: CdPd3O4 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Pd2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pd–O bond lengths are 2.07 Å. Cd2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Cd–O bond lengths are 2.53 Å. O2- is bonded to three equivalent Pd2+ and two equivalent Cd2+ atoms to form a mixture of corner and edge-sharing OCd2Pd3 trigonal bipyramids.
DOI: 10.17188/1189712
title: Materials Data on TlPO4 by Materials Project

description: TlPO4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tl3+ is bonded to six O2- atoms to form TlO6 octahedra that share corners with six equivalent PO4 tetrahedra and edges with two equivalent TlO6 octahedra. There are two shorter (2.17 Å) and four longer (2.36 Å) Tl–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six equivalent TlO6 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There is two shorter (1.54 Å) and two longer (1.58 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Tl3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Tl3+ and one P5+ atom.
DOI: 10.17188/1189713
title: Materials Data on PdF3 by Materials Project

description: PdF3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Pd is bonded to six equivalent F atoms to form corner-sharing PdF6 octahedra. The corner-sharing octahedral tilt angles are 42°. All Pd–F bond lengths are 2.05 Å. F is bonded in a bent 150 degrees geometry to two equivalent Pd atoms.
DOI: 10.17188/1189714
title: Materials Data on Zn8Cu5 by Materials Project

description: Cu5Zn8 is gamma-brass structured and crystallizes in the cubic I-43m space group. The structure is three-dimensional. there are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 9-coordinate geometry to three equivalent Cu and nine Zn atoms. All Cu–Cu bond lengths are 2.70 Å. There are a spread of Cu–Zn bond distances ranging from 2.55–2.61 Å. In the second Cu site, Cu is bonded in a 4-coordinate geometry to three Cu and ten Zn atoms. The Cu–Cu bond length is 2.54 Å. There are a spread of Cu–Zn bond distances ranging from 2.53–2.83 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 6-coordinate geometry to six Cu and six Zn atoms. There are three shorter (2.63 Å) and three longer (2.74 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded in a 11-coordinate geometry to six Cu and five Zn atoms. All Zn–Zn bond lengths are 2.63 Å.
DOI: 10.17188/1189715
title: Materials Data on BaBOF3 by Materials Project

description: BaBOF3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to three equivalent O2- and seven F1- atoms. There are one shorter (2.69 Å) and two longer (2.90 Å) Ba–O bond lengths. There are a spread of Ba–F bond distances ranging from 2.81–2.98 Å. B3+ is bonded in a tetrahedral geometry to one O2- and three F1- atoms. The B–O bond length is 1.35 Å. There is one shorter (1.46 Å) and two longer (1.51 Å) B–F bond length. O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one B3+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Ba2+ and one B3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to three equivalent Ba2+ and one B3+ atom.
DOI: 10.17188/1189716
title: Materials Data on PdS2 by Materials Project

description: PdS2 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two PdS2 sheets oriented in the (0, 0, 1) direction. Pd4+ is bonded in a square co-planar geometry to four equivalent S2- atoms. There are two shorter (2.34 Å) and two longer (2.35 Å) Pd–S bond lengths. S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Pd4+ and one S2- atom. The S–S bond length is 2.10 Å.
DOI: 10.17188/1189717
title: Materials Data on HfGe2 by Materials Project

description: HfGe2 is Zirconium Disilicide structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Hf is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Hf–Ge bond distances ranging from 2.78–3.13 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 4-coordinate geometry to six equivalent Hf and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.63 Å. In the second Ge site, Ge is bonded in a 8-coordinate geometry to four equivalent Hf and four equivalent Ge atoms. All Ge–Ge bond lengths are 2.70 Å.
DOI: 10.17188/1189718
title: Materials Data on Cr2S3 by Materials Project

description: Cr2S3 is Corundum-like structured and crystallizes in the trigonal P-31c space group. The structure is three-dimensional. there are three inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six equivalent S2- atoms to form a mixture of face, edge, and corner-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are three shorter (2.38 Å) and three longer (2.43 Å) Cr–S bond lengths. In the second Cr3+ site, Cr3+ is bonded to six equivalent S2- atoms to form a mixture of edge and corner-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 45°. All Cr–S bond lengths are 2.41 Å. In the third Cr3+ site, Cr3+ is bonded to six equivalent S2- atoms to form a mixture of face and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 45–50°. All Cr–S bond lengths are 2.43 Å. S2- is bonded in a rectangular see-saw-like geometry to four Cr3+ atoms.
DOI: 10.17188/1189719
title: Materials Data on Nb5Si3 by Materials Project

description: Nb5Si3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Nb+2.40+ sites. In the first Nb+2.40+ site, Nb+2.40+ is bonded to six Si4- atoms to form NbSi6 octahedra that share corners with six equivalent NbSi6 octahedra, corners with sixteen equivalent NbSi5 trigonal bipyramids, and faces with eight equivalent NbSi5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–52°. There are four shorter (2.60 Å) and two longer (2.99 Å) Nb–Si bond lengths. In the second Nb+2.40+ site, Nb+2.40+ is bonded to five Si4- atoms to form NbSi5 trigonal bipyramids that share corners with four equivalent NbSi6 octahedra, corners with twelve equivalent NbSi5 trigonal bipyramids, edges with seven equivalent NbSi5 trigonal bipyramids, faces with two equivalent NbSi6 octahedra, and a faceface with one NbSi5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 43–64°. There are a spread of Nb–Si bond distances ranging from 2.61–2.74 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 10-coordinate geometry to ten Nb+2.40+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to eight Nb+2.40+ and one Si4- atom. The Si–Si bond length is 2.41 Å.
DOI: 10.17188/1189720
title: Materials Data on Cs2KAgF6 by Materials Project

description: Cs2KAgF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, faces with four equivalent KF6 octahedra, and faces with four equivalent AgF6 octahedra. All Cs–F bond lengths are 3.33 Å. K1+ is bonded to six equivalent F1- atoms to form KF6 octahedra that share corners with six equivalent AgF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–F bond lengths are 2.58 Å. Ag3+ is bonded to six equivalent F1- atoms to form AgF6 octahedra that share corners with six equivalent KF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–F bond lengths are 2.13 Å. F1- is bonded in a distorted linear geometry to four equivalent Cs1+, one K1+, and one Ag3+ atom.
DOI: 10.17188/1189721
title: Materials Data on Ge2Mo by Materials Project

description: MoGe2 is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mo is bonded in a 9-coordinate geometry to nine Ge atoms. There are a spread of Mo–Ge bond distances ranging from 2.60–2.90 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 4-coordinate geometry to five equivalent Mo and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.73 Å. In the second Ge site, Ge is bonded in a 8-coordinate geometry to four equivalent Mo and four Ge atoms. Both Ge–Ge bond lengths are 2.56 Å.
DOI: 10.17188/1189722
title: Materials Data on PrCuO2 by Materials Project

description: PrCuO2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Pr3+ is bonded to six equivalent O2- atoms to form distorted edge-sharing PrO6 octahedra. All Pr–O bond lengths are 2.43 Å. Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.82 Å. O2- is bonded to three equivalent Pr3+ and one Cu1+ atom to form a mixture of edge and corner-sharing OPr3Cu tetrahedra.
DOI: 10.17188/1189723
title: Materials Data on SmCuO2 by Materials Project

description: SmCuO2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sm3+ is bonded to six equivalent O2- atoms to form distorted edge-sharing SmO6 octahedra. All Sm–O bond lengths are 2.37 Å. Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.82 Å. O2- is bonded to three equivalent Sm3+ and one Cu1+ atom to form a mixture of corner and edge-sharing OSm3Cu tetrahedra.
DOI: 10.17188/1189724
title: Materials Data on EuCuO2 by Materials Project

description: EuCuO2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Eu3+ is bonded to six equivalent O2- atoms to form distorted edge-sharing EuO6 octahedra. All Eu–O bond lengths are 2.39 Å. Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.79 Å. O2- is bonded to three equivalent Eu3+ and one Cu1+ atom to form a mixture of edge and corner-sharing OEu3Cu tetrahedra.
DOI: 10.17188/1189725
title: Materials Data on Ge by Materials Project

description: Ge crystallizes in the tetragonal P4_32_12 space group. The structure is three-dimensional. there are two inequivalent Ge sites. In the first Ge site, Ge is bonded to four equivalent Ge atoms to form distorted corner-sharing GeGe4 tetrahedra. There are two shorter (2.52 Å) and two longer (2.53 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a rectangular see-saw-like geometry to four Ge atoms. Both Ge–Ge bond lengths are 2.55 Å.
DOI: 10.17188/1189726
title: Materials Data on CsSi by Materials Project

description: SiCs crystallizes in the cubic P-43n space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Cs–Si bond distances ranging from 3.58–4.03 Å. In the second Cs site, Cs is bonded in a 6-coordinate geometry to six Si atoms. There are three shorter (3.70 Å) and three longer (4.03 Å) Cs–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six Cs and three equivalent Si atoms. There are two shorter (2.43 Å) and one longer (2.45 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to six Cs and three equivalent Si atoms. All Si–Si bond lengths are 2.44 Å.
DOI: 10.17188/1189727
title: Materials Data on Al4CO4 by Materials Project

description: Al4O4C crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a distorted rectangular see-saw-like geometry to one C4- and three O2- atoms. The Al–C bond length is 1.91 Å. There are a spread of Al–O bond distances ranging from 1.81–1.87 Å. In the second Al3+ site, Al3+ is bonded to one C4- and three O2- atoms to form corner-sharing AlCO3 tetrahedra. The Al–C bond length is 1.95 Å. There is one shorter (1.77 Å) and two longer (1.84 Å) Al–O bond length. In the third Al3+ site, Al3+ is bonded to one C4- and three O2- atoms to form corner-sharing AlCO3 tetrahedra. The Al–C bond length is 1.97 Å. There is two shorter (1.82 Å) and one longer (1.83 Å) Al–O bond length. C4- is bonded in a tetrahedral geometry to four Al3+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three Al3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms.
DOI: 10.17188/1189728
title: Materials Data on Sn3Pd by Materials Project

description: PdSn3 crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two PdSn3 sheets oriented in the (0, 1, 0) direction. Pd is bonded in a 9-coordinate geometry to eight Sn atoms. There are a spread of Pd–Sn bond distances ranging from 2.83–2.89 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to four equivalent Pd and one Sn atom. The Sn–Sn bond length is 3.00 Å. In the second Sn site, Sn is bonded in a 2-coordinate geometry to two equivalent Pd atoms.
DOI: 10.17188/1189729
title: Materials Data on NaCd4(PO4)3 by Materials Project

description: NaCd4(PO4)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.47 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cd–O bond distances ranging from 2.27–2.92 Å. In the second Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.24–2.52 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cd2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Cd2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two equivalent Cd2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Cd2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Cd2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Cd2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Cd2+, and one P5+ atom.
DOI: 10.17188/1189730
title: Materials Data on Cd3As2 by Materials Project

description: Cd3As2 is Hausmannite-like structured and crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. there are three inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing CdAs4 tetrahedra. There are two shorter (2.64 Å) and two longer (2.93 Å) Cd–As bond lengths. In the second Cd2+ site, Cd2+ is bonded to four As3- atoms to form a mixture of distorted edge and corner-sharing CdAs4 tetrahedra. There are a spread of Cd–As bond distances ranging from 2.68–3.16 Å. In the third Cd2+ site, Cd2+ is bonded to four As3- atoms to form a mixture of distorted edge and corner-sharing CdAs4 tetrahedra. There are a spread of Cd–As bond distances ranging from 2.69–3.14 Å. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 6-coordinate geometry to six Cd2+ atoms. In the second As3- site, As3- is bonded in a 4-coordinate geometry to six Cd2+ atoms. In the third As3- site, As3- is bonded in a 6-coordinate geometry to six Cd2+ atoms.
DOI: 10.17188/1189731
title: Materials Data on Li3PO4 by Materials Project

description: Li3PO4 is Enargite structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent PO4 tetrahedra and corners with eight equivalent LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.05 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent PO4 tetrahedra and corners with eight LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.00 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with twelve LiO4 tetrahedra. All P–O bond lengths are 1.56 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and one P5+ atom to form distorted corner-sharing OLi3P tetrahedra. In the second O2- site, O2- is bonded to three Li1+ and one P5+ atom to form distorted corner-sharing OLi3P tetrahedra. In the third O2- site, O2- is bonded to three Li1+ and one P5+ atom to form corner-sharing OLi3P tetrahedra.