cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1274687
title: Materials Data on Ca36Sn23 by Materials Project

description: Ca36Sn23 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are eight inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Ca–Sn bond distances ranging from 3.30–3.72 Å. In the second Ca site, Ca is bonded to four Sn atoms to form distorted edge-sharing CaSn4 tetrahedra. There are two shorter (3.25 Å) and two longer (3.31 Å) Ca–Sn bond lengths. In the third Ca site, Ca is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Ca–Sn bond distances ranging from 3.22–3.53 Å. In the fourth Ca site, Ca is bonded in a 5-coordinate geometry to five Sn atoms. There are a spread of Ca–Sn bond distances ranging from 3.27–3.55 Å. In the fifth Ca site, Ca is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Ca–Sn bond distances ranging from 3.13–3.45 Å. In the sixth Ca site, Ca is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Ca–Sn bond distances ranging from 3.33–3.54 Å. In the seventh Ca site, Ca is bonded to four Sn atoms to form distorted edge-sharing CaSn4 tetrahedra. There are two shorter (3.14 Å) and two longer (3.26 Å) Ca–Sn bond lengths. In the eighth Ca site, Ca is bonded in a 4-coordinate geometry to four Sn atoms. There are two shorter (3.06 Å) and two longer (3.33 Å) Ca–Sn bond lengths. There are nine inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to eight Ca and one Sn atom. The Sn–Sn bond length is 3.06 Å. In the second Sn site, Sn is bonded in a 9-coordinate geometry to eight Ca and one Sn atom. The Sn–Sn bond length is 3.19 Å. In the third Sn site, Sn is bonded in a body-centered cubic geometry to eight equivalent Ca atoms. In the fourth Sn site, Sn is bonded in a 9-coordinate geometry to eight Ca and one Sn atom. In the fifth Sn site, Sn is bonded in a 9-coordinate geometry to eight Ca atoms. In the sixth Sn site, Sn is bonded in a 10-coordinate geometry to ten Ca atoms. In the seventh Sn site, Sn is bonded in a 10-coordinate geometry to ten Ca atoms. In the eighth Sn site, Sn is bonded in a 10-coordinate geometry to eight Ca and two Sn atoms. The Sn–Sn bond length is 3.06 Å. In the ninth Sn site, Sn is bonded in a 9-coordinate geometry to eight Ca and one Sn atom. The Sn–Sn bond length is 3.12 Å.
DOI: 10.17188/1274688
title: Materials Data on CuTeBr by Materials Project

description: CuBrTe crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are six inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four Br1- atoms to form edge-sharing CuBr4 tetrahedra. All Cu–Br bond lengths are 2.49 Å. In the second Cu2+ site, Cu2+ is bonded to four Br1- atoms to form CuBr4 tetrahedra that share corners with four CuTe2Br2 tetrahedra and edges with two CuBr4 tetrahedra. There are two shorter (2.49 Å) and two longer (2.50 Å) Cu–Br bond lengths. In the third Cu2+ site, Cu2+ is bonded to two Te1- and two Br1- atoms to form a mixture of edge and corner-sharing CuTe2Br2 tetrahedra. Both Cu–Te bond lengths are 2.54 Å. There are one shorter (2.53 Å) and one longer (2.55 Å) Cu–Br bond lengths. In the fourth Cu2+ site, Cu2+ is bonded to four equivalent Br1- atoms to form CuBr4 tetrahedra that share corners with four equivalent CuTe2Br2 tetrahedra and edges with two equivalent CuBr4 tetrahedra. All Cu–Br bond lengths are 2.49 Å. In the fifth Cu2+ site, Cu2+ is bonded to two equivalent Te1- and two equivalent Br1- atoms to form a mixture of edge and corner-sharing CuTe2Br2 tetrahedra. Both Cu–Te bond lengths are 2.54 Å. Both Cu–Br bond lengths are 2.54 Å. In the sixth Cu2+ site, Cu2+ is bonded to four equivalent Br1- atoms to form edge-sharing CuBr4 tetrahedra. All Cu–Br bond lengths are 2.49 Å. There are three inequivalent Te1- sites. In the first Te1- site, Te1- is bonded in a 1-coordinate geometry to one Cu2+, two Te1-, and two Br1- atoms. There are one shorter (2.80 Å) and one longer (2.89 Å) Te–Te bond lengths. There are one shorter (3.56 Å) and one longer (3.58 Å) Te–Br bond lengths. In the second Te1- site, Te1- is bonded in a 1-coordinate geometry to one Cu2+, two Te1-, and two Br1- atoms. There are one shorter (2.80 Å) and one longer (2.89 Å) Te–Te bond lengths. Both Te–Br bond lengths are 3.59 Å. In the third Te1- site, Te1- is bonded in a 1-coordinate geometry to one Cu2+, two Te1-, and two equivalent Br1- atoms. There are one shorter (3.57 Å) and one longer (3.62 Å) Te–Br bond lengths. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to three Cu2+ and two equivalent Te1- atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to three Cu2+ and two Te1- atoms. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to three Cu2+ and two Te1- atoms.
DOI: 10.17188/1274689
title: Materials Data on Tb3CuSiSe7 by Materials Project

description: Tb3CuSiSe7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Tb3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tb–Se bond distances ranging from 2.89–3.31 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent Se2- atoms. All Cu–Se bond lengths are 2.37 Å. Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.27 Å) and three longer (2.31 Å) Si–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted tetrahedral geometry to three equivalent Tb3+ and one Si4+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four equivalent Tb3+ and one Cu1+ atom. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent Tb3+ and one Si4+ atom.
DOI: 10.17188/1274690
title: Materials Data on Dy(PPt4)2 by Materials Project

description: Dy(Pt4P)2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Dy(Pt4P)2 sheet oriented in the (0, 0, 1) direction. Dy3+ is bonded to twelve Pt+0.62- atoms to form distorted face-sharing DyPt12 cuboctahedra. There are a spread of Dy–Pt bond distances ranging from 3.06–3.30 Å. There are four inequivalent Pt+0.62- sites. In the first Pt+0.62- site, Pt+0.62- is bonded in a 1-coordinate geometry to two equivalent Dy3+ and one P1+ atom. The Pt–P bond length is 2.23 Å. In the second Pt+0.62- site, Pt+0.62- is bonded in a distorted single-bond geometry to two equivalent Dy3+ and one P1+ atom. The Pt–P bond length is 2.29 Å. In the third Pt+0.62- site, Pt+0.62- is bonded in a distorted single-bond geometry to one Dy3+ and one P1+ atom. The Pt–P bond length is 2.33 Å. In the fourth Pt+0.62- site, Pt+0.62- is bonded in a distorted bent 120 degrees geometry to one Dy3+ and two equivalent P1+ atoms. Both Pt–P bond lengths are 2.36 Å. P1+ is bonded in a 5-coordinate geometry to five Pt+0.62- atoms.
DOI: 10.17188/1274691
title: Materials Data on NaAl3NiCl12 by Materials Project

description: NaNiAl3Cl12 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded to six Cl1- atoms to form distorted NaCl6 pentagonal pyramids that share corners with four AlCl4 tetrahedra and an edgeedge with one AlCl4 tetrahedra. There are a spread of Na–Cl bond distances ranging from 2.81–3.13 Å. Ni2+ is bonded to six Cl1- atoms to form NiCl6 octahedra that share edges with three AlCl4 tetrahedra. There are a spread of Ni–Cl bond distances ranging from 2.42–2.45 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four Cl1- atoms to form AlCl4 tetrahedra that share corners with two equivalent NaCl6 pentagonal pyramids and an edgeedge with one NiCl6 octahedra. There are a spread of Al–Cl bond distances ranging from 2.13–2.19 Å. In the second Al3+ site, Al3+ is bonded to four Cl1- atoms to form AlCl4 tetrahedra that share an edgeedge with one NiCl6 octahedra and an edgeedge with one NaCl6 pentagonal pyramid. There are a spread of Al–Cl bond distances ranging from 2.13–2.19 Å. In the third Al3+ site, Al3+ is bonded to four Cl1- atoms to form AlCl4 tetrahedra that share corners with two equivalent NaCl6 pentagonal pyramids and an edgeedge with one NiCl6 octahedra. There are a spread of Al–Cl bond distances ranging from 2.13–2.19 Å. There are twelve inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one Al3+ atom. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to one Ni2+ and one Al3+ atom. In the fourth Cl1- site, Cl1- is bonded in an L-shaped geometry to one Na1+ and one Al3+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Na1+ and one Al3+ atom. In the sixth Cl1- site, Cl1- is bonded in an L-shaped geometry to one Ni2+ and one Al3+ atom. In the seventh Cl1- site, Cl1- is bonded in an L-shaped geometry to one Ni2+ and one Al3+ atom. In the eighth Cl1- site, Cl1- is bonded in an L-shaped geometry to one Ni2+ and one Al3+ atom. In the ninth Cl1- site, Cl1- is bonded in an L-shaped geometry to one Ni2+ and one Al3+ atom. In the tenth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one Al3+ atom. In the eleventh Cl1- site, Cl1- is bonded in an L-shaped geometry to one Ni2+ and one Al3+ atom. In the twelfth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Na1+ and one Al3+ atom.
DOI: 10.17188/1274692
title: Materials Data on TiSe by Materials Project

description: TiSe is Tungsten Carbide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ti2+ is bonded to six equivalent Se2- atoms to form a mixture of corner, edge, and face-sharing TiSe6 octahedra. The corner-sharing octahedral tilt angles are 44°. All Ti–Se bond lengths are 2.61 Å. Se2- is bonded to six equivalent Ti2+ atoms to form a mixture of distorted corner and edge-sharing SeTi6 pentagonal pyramids.
DOI: 10.17188/1274693
title: Materials Data on Ca14GaAs11 by Materials Project

description: Ca14GaAs11 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six As+2.82- atoms. There are a spread of Ca–As bond distances ranging from 2.97–3.54 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six As+2.82- atoms. There are a spread of Ca–As bond distances ranging from 3.00–3.59 Å. In the third Ca2+ site, Ca2+ is bonded to six As+2.82- atoms to form CaAs6 octahedra that share corners with four CaAs6 octahedra, corners with two equivalent GaAs4 tetrahedra, edges with two equivalent CaAs6 octahedra, and faces with two CaAs6 octahedra. The corner-sharing octahedra tilt angles range from 38–56°. There are a spread of Ca–As bond distances ranging from 3.02–3.09 Å. In the fourth Ca2+ site, Ca2+ is bonded to six As+2.82- atoms to form CaAs6 octahedra that share corners with eight CaAs6 octahedra, corners with two equivalent GaAs4 tetrahedra, and faces with two equivalent CaAs6 octahedra. The corner-sharing octahedra tilt angles range from 40–56°. There are a spread of Ca–As bond distances ranging from 2.92–3.23 Å. Ga3+ is bonded to four equivalent As+2.82- atoms to form GaAs4 tetrahedra that share corners with twelve CaAs6 octahedra. The corner-sharing octahedra tilt angles range from 45–47°. All Ga–As bond lengths are 2.57 Å. There are four inequivalent As+2.82- sites. In the first As+2.82- site, As+2.82- is bonded in a 8-coordinate geometry to eight Ca2+ atoms. In the second As+2.82- site, As+2.82- is bonded in a 7-coordinate geometry to eight Ca2+ atoms. In the third As+2.82- site, As+2.82- is bonded in a 7-coordinate geometry to seven Ca2+ and one Ga3+ atom. In the fourth As+2.82- site, As+2.82- is bonded in a 10-coordinate geometry to eight Ca2+ atoms.
DOI: 10.17188/1274695
title: Materials Data on Ca3SiBr2 by Materials Project

description: Ca3SiBr2 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one Ca3SiBr2 sheet oriented in the (0, 0, 1) direction. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six Br1- atoms to form CaBr6 octahedra that share corners with three equivalent CaSi3Br tetrahedra and edges with six equivalent CaBr6 octahedra. There are a spread of Ca–Br bond distances ranging from 2.98–3.04 Å. In the second Ca2+ site, Ca2+ is bonded to three equivalent Si4- and one Br1- atom to form CaSi3Br tetrahedra that share corners with three equivalent CaBr6 octahedra and corners with six equivalent CaSi3Br tetrahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are two shorter (2.91 Å) and one longer (2.92 Å) Ca–Si bond lengths. The Ca–Br bond length is 3.46 Å. In the third Ca2+ site, Ca2+ is bonded in a trigonal non-coplanar geometry to three equivalent Si4- atoms. There are two shorter (2.91 Å) and one longer (2.92 Å) Ca–Si bond lengths. Si4- is bonded to six Ca2+ atoms to form distorted SiCa6 octahedra that share corners with three equivalent BrCa4 tetrahedra and edges with six equivalent SiCa6 octahedra. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted T-shaped geometry to three equivalent Ca2+ atoms. In the second Br1- site, Br1- is bonded to four Ca2+ atoms to form distorted BrCa4 tetrahedra that share corners with three equivalent SiCa6 octahedra and corners with six equivalent BrCa4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–67°.
DOI: 10.17188/1274696
title: Materials Data on Si5Rh4 by Materials Project

description: Rh4Si5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent Rh3+ sites. In the first Rh3+ site, Rh3+ is bonded to six Si+2.40- atoms to form distorted RhSi6 octahedra that share corners with six equivalent RhSi7 pentagonal bipyramids, corners with six equivalent RhSi6 pentagonal pyramids, edges with six equivalent RhSi6 octahedra, a faceface with one RhSi7 pentagonal bipyramid, and a faceface with one RhSi6 pentagonal pyramid. There are a spread of Rh–Si bond distances ranging from 2.40–2.52 Å. In the second Rh3+ site, Rh3+ is bonded to six Si+2.40- atoms to form distorted RhSi6 pentagonal pyramids that share corners with six equivalent RhSi6 octahedra, corners with four equivalent RhSi7 pentagonal bipyramids, edges with four equivalent RhSi7 pentagonal bipyramids, edges with two equivalent RhSi6 pentagonal pyramids, a faceface with one RhSi6 octahedra, and a faceface with one RhSi7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Rh–Si bond distances ranging from 2.34–2.48 Å. In the third Rh3+ site, Rh3+ is bonded to seven Si+2.40- atoms to form distorted RhSi7 pentagonal bipyramids that share corners with six equivalent RhSi6 octahedra, corners with two equivalent RhSi7 pentagonal bipyramids, edges with five RhSi7 pentagonal bipyramids, edges with four equivalent RhSi6 pentagonal pyramids, and a faceface with one RhSi6 octahedra. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of Rh–Si bond distances ranging from 2.32–2.68 Å. In the fourth Rh3+ site, Rh3+ is bonded to seven Si+2.40- atoms to form distorted RhSi7 pentagonal bipyramids that share corners with two equivalent RhSi7 pentagonal bipyramids, corners with four equivalent RhSi6 pentagonal pyramids, edges with nine RhSi7 pentagonal bipyramids, and a faceface with one RhSi6 pentagonal pyramid. There are a spread of Rh–Si bond distances ranging from 2.43–2.61 Å. There are five inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded to four Rh3+ atoms to form a mixture of distorted corner and edge-sharing SiRh4 tetrahedra. In the second Si+2.40- site, Si+2.40- is bonded in a 6-coordinate geometry to six Rh3+ atoms. In the third Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to six Rh3+ atoms. In the fourth Si+2.40- site, Si+2.40- is bonded in a 6-coordinate geometry to six Rh3+ atoms. In the fifth Si+2.40- site, Si+2.40- is bonded in a 4-coordinate geometry to four Rh3+ atoms.
DOI: 10.17188/1274698
title: Materials Data on RbYbI3 by Materials Project

description: RbYbI3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Rb–I bond distances ranging from 3.81–4.19 Å. Yb2+ is bonded to six I1- atoms to form edge-sharing YbI6 octahedra. There are a spread of Yb–I bond distances ranging from 3.06–3.19 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted rectangular see-saw-like geometry to one Rb1+ and three equivalent Yb2+ atoms. In the second I1- site, I1- is bonded in a 5-coordinate geometry to four equivalent Rb1+ and one Yb2+ atom. In the third I1- site, I1- is bonded in a 2-coordinate geometry to three equivalent Rb1+ and two equivalent Yb2+ atoms.
DOI: 10.17188/1274699
title: Materials Data on Ca14MnSb11 by Materials Project

description: Ca14MnSb11 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six Sb+2.73- atoms to form CaSb6 octahedra that share corners with four CaSb6 octahedra, corners with two equivalent MnSb4 tetrahedra, edges with two equivalent CaSb6 octahedra, and faces with two CaSb6 octahedra. The corner-sharing octahedra tilt angles range from 38–55°. There are a spread of Ca–Sb bond distances ranging from 3.22–3.28 Å. In the second Ca2+ site, Ca2+ is bonded to six Sb+2.73- atoms to form CaSb6 octahedra that share corners with eight CaSb6 octahedra, corners with two equivalent MnSb4 tetrahedra, and faces with two equivalent CaSb6 octahedra. The corner-sharing octahedra tilt angles range from 39–55°. There are a spread of Ca–Sb bond distances ranging from 3.16–3.38 Å. In the third Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six Sb+2.73- atoms. There are a spread of Ca–Sb bond distances ranging from 3.19–3.77 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six Sb+2.73- atoms. There are a spread of Ca–Sb bond distances ranging from 3.17–3.79 Å. Mn2+ is bonded to four equivalent Sb+2.73- atoms to form MnSb4 tetrahedra that share corners with twelve CaSb6 octahedra. The corner-sharing octahedra tilt angles range from 41–50°. All Mn–Sb bond lengths are 2.71 Å. There are four inequivalent Sb+2.73- sites. In the first Sb+2.73- site, Sb+2.73- is bonded in a 7-coordinate geometry to seven Ca2+ and one Mn2+ atom. In the second Sb+2.73- site, Sb+2.73- is bonded in a 10-coordinate geometry to eight Ca2+ atoms. In the third Sb+2.73- site, Sb+2.73- is bonded in a 7-coordinate geometry to eight Ca2+ atoms. In the fourth Sb+2.73- site, Sb+2.73- is bonded in a 8-coordinate geometry to eight Ca2+ atoms.
DOI: 10.17188/1274700
title: Materials Data on Er(FeSi)2 by Materials Project

description: ErFe2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Er3+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Er–Si bond lengths are 3.06 Å. Fe+2.50+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing FeSi4 tetrahedra. All Fe–Si bond lengths are 2.26 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Er3+, four equivalent Fe+2.50+, and one Si4- atom. The Si–Si bond length is 2.52 Å.
DOI: 10.17188/1274701
title: Materials Data on CdCuSb by Materials Project

description: CuCdSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent Sb3- atoms to form CuSb4 tetrahedra that share corners with four equivalent CdSb4 tetrahedra, corners with twelve equivalent CuSb4 tetrahedra, and edges with six equivalent CdSb4 tetrahedra. All Cu–Sb bond lengths are 2.84 Å. Cd2+ is bonded to four equivalent Sb3- atoms to form CdSb4 tetrahedra that share corners with four equivalent CuSb4 tetrahedra, corners with twelve equivalent CdSb4 tetrahedra, and edges with six equivalent CuSb4 tetrahedra. All Cd–Sb bond lengths are 2.84 Å. Sb3- is bonded in a body-centered cubic geometry to four equivalent Cu1+ and four equivalent Cd2+ atoms.
DOI: 10.17188/1274702
title: Materials Data on Pr3CuSiSe7 by Materials Project

description: Pr3CuSiSe7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pr–Se bond distances ranging from 2.98–3.28 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent Se2- atoms. All Cu–Se bond lengths are 2.39 Å. Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.27 Å) and three longer (2.31 Å) Si–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four equivalent Pr3+ and one Cu1+ atom. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent Pr3+ and one Si4+ atom. In the third Se2- site, Se2- is bonded in a distorted tetrahedral geometry to three equivalent Pr3+ and one Si4+ atom.
DOI: 10.17188/1274703
title: Materials Data on KBi(PSe3)2 by Materials Project

description: KBi(PSe3)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of K–Se bond distances ranging from 3.40–3.82 Å. Bi1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Bi–Se bond distances ranging from 2.87–3.38 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.19–2.26 Å. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.15–2.25 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Bi1+ and one P5+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to three equivalent K1+ and one P5+ atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to one K1+, two equivalent Bi1+, and one P5+ atom. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Bi1+, and one P5+ atom. In the fifth Se2- site, Se2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Bi1+, and one P5+ atom. In the sixth Se2- site, Se2- is bonded in a 2-coordinate geometry to one K1+, one Bi1+, and one P5+ atom.
DOI: 10.17188/1274704
title: Materials Data on Mg(B6C)2 by Materials Project

description: B12C2Mg crystallizes in the orthorhombic Imma space group. The structure is zero-dimensional and consists of twenty-four boron, metallic molecules and four Mg(B3C)2 clusters. In each Mg(B3C)2 cluster, Mg2+ is bonded in a 2-coordinate geometry to two equivalent C4- atoms. Both Mg–C bond lengths are 2.29 Å. There are two inequivalent B+0.50+ sites. In the first B+0.50+ site, B+0.50+ is bonded in a single-bond geometry to one C4- atom. The B–C bond length is 1.66 Å. In the second B+0.50+ site, B+0.50+ is bonded in a single-bond geometry to one C4- atom. The B–C bond length is 1.65 Å. C4- is bonded in a 5-coordinate geometry to one Mg2+, three B+0.50+, and one C4- atom. The C–C bond length is 1.72 Å.