DOI: 10.17188/1690621
title: Materials Data on Zn15Te5As2P8(Pb3O14)5 by Materials Project

description: Zn15As2P8Te5(Pb3O14)5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Zn sites. In the first Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with two equivalent TeO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There is two shorter (1.96 Å) and two longer (2.01 Å) Zn–O bond length. In the second Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with two equivalent TeO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There is two shorter (1.96 Å) and two longer (2.01 Å) Zn–O bond length. In the third Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with two equivalent TeO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There is two shorter (1.96 Å) and two longer (2.01 Å) Zn–O bond length. In the fourth Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with two equivalent TeO6 octahedra, a cornercorner with one AsO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–61°. There is two shorter (1.95 Å) and two longer (2.00 Å) Zn–O bond length. In the fifth Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with two equivalent TeO6 octahedra, a cornercorner with one AsO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–61°. There is two shorter (1.95 Å) and two longer (2.00 Å) Zn–O bond length. In the sixth Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with two equivalent TeO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There is two shorter (1.96 Å) and two longer (2.01 Å) Zn–O bond length. In the seventh Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with two equivalent TeO6 octahedra, a cornercorner with one AsO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–61°. There is two shorter (1.95 Å) and two longer (2.00 Å) Zn–O bond length. In the eighth Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with two equivalent TeO6 octahedra, a cornercorner with one AsO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–61°. There are a spread of Zn–O bond distances ranging from 1.95–2.00 Å. In the ninth Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with two equivalent TeO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There is two shorter (1.96 Å) and two longer (2.01 Å) Zn–O bond length. In the tenth Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with two equivalent TeO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There is two shorter (1.96 Å) and two longer (2.01 Å) Zn–O bond length. In the eleventh Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with two equivalent TeO6 octahedra, a cornercorner with one AsO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–61°. There is two shorter (1.95 Å) and two longer (2.00 Å) Zn–O bond length. In the twelfth Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with two equivalent TeO6 octahedra, a cornercorner with one AsO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–61°. There is two shorter (1.95 Å) and two longer (2.00 Å) Zn–O bond length. There are twelve inequivalent Pb sites. In the first Pb site, Pb is bonded in a 4-coordinate geometry to two O atoms. Both Pb–O bond lengths are 2.39 Å. In the second Pb site, Pb is bonded in a 4-coordinate geometry to two O atoms. There are one shorter (2.38 Å) and one longer (2.39 Å) Pb–O bond lengths. In the third Pb site, Pb is bonded in a 6-coordinate geometry to two O atoms. There are one shorter (2.37 Å) and one longer (2.40 Å) Pb–O bond lengths. In the fourth Pb site, Pb is bonded in a 6-coordinate geometry to two O atoms. There are one shorter (2.39 Å) and one longer (2.40 Å) Pb–O bond lengths. In the fifth Pb site, Pb is bonded in a 4-coordinate geometry to two O atoms. Both Pb–O bond lengths are 2.39 Å. In the sixth Pb site, Pb is bonded in a 6-coordinate geometry to two O atoms. There are one shorter (2.38 Å) and one longer (2.40 Å) Pb–O bond lengths. In the seventh Pb site, Pb is bonded in a 6-coordinate geometry to two O atoms. There are one shorter (2.37 Å) and one longer (2.40 Å) Pb–O bond lengths. In the eighth Pb site, Pb is bonded in a 4-coordinate geometry to two O atoms. There are one shorter (2.38 Å) and one longer (2.39 Å) Pb–O bond lengths. In the ninth Pb site, Pb is bonded in a 4-coordinate geometry to two O atoms. Both Pb–O bond lengths are 2.39 Å. In the tenth Pb site, Pb is bonded in a 4-coordinate geometry to two O atoms. Both Pb–O bond lengths are 2.39 Å. In the eleventh Pb site, Pb is bonded in a 6-coordinate geometry to two O atoms. There are one shorter (2.38 Å) and one longer (2.41 Å) Pb–O bond lengths. In the twelfth Pb site, Pb is bonded in a 6-coordinate geometry to two O atoms. There are one shorter (2.37 Å) and one longer (2.40 Å) Pb–O bond lengths. There are two inequivalent As sites. In the first As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with three ZnO4 tetrahedra. There is one shorter (1.71 Å) and three longer (1.73 Å) As–O bond length. In the second As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with three ZnO4 tetrahedra. There is one shorter (1.71 Å) and three longer (1.73 Å) As–O bond length. There are eight inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three ZnO4 tetrahedra. There is one shorter (1.54 Å) and three longer (1.57 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three ZnO4 tetrahedra. There is one shorter (1.54 Å) and three longer (1.57 Å) P–O bond length. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three ZnO4 tetrahedra. There is one shorter (1.54 Å) and three longer (1.57 Å) P–O bond length. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three ZnO4 tetrahedra. There is one shorter (1.54 Å) and three longer (1.57 Å) P–O bond length. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three ZnO4 tetrahedra. There is one shorter (1.54 Å) and three longer (1.57 Å) P–O bond length. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three ZnO4 tetrahedra. There is one shorter (1.54 Å) and three longer (1.57 Å) P–O bond length. In the seventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three ZnO4 tetrahedra. There is one shorter (1.54 Å) and three longer (1.57 Å) P–O bond length. In the eighth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three ZnO4 tetrahedra. There is one shorter (1.54 Å) and three longer (1.57 Å) P–O bond length. There are five inequivalent Te sites. In the first Te site, Te is bonded to six O atoms to form TeO6 octahedra that share corners with six ZnO4 tetrahedra. There is five shorter (1.95 Å) and one longer (1.96 Å) Te–O bond length. In the second Te site, Te is bonded to six O atoms to form TeO6 octahedra that share corners with six ZnO4 tetrahedra. All Te–O bond lengths are 1.96 Å. In the third Te site, Te is bonded to six O atoms to form TeO6 octahedra that share corners with six ZnO4 tetrahedra. There is three shorter (1.95 Å) and three longer (1.96 Å) Te–O bond length. In the fourth Te site, Te is bonded to six O atoms to form TeO6 octahedra that share corners with six ZnO4 tetrahedra. There is four shorter (1.95 Å) and two longer (1.96 Å) Te–O bond length. In the fifth Te site, Te is bonded to six O atoms to form TeO6 octahedra that share corners with six ZnO4 tetrahedra. There is five shorter (1.95 Å) and one longer (1.96 Å) Te–O bond length. There are sixty-four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one P atom. In the second O site, O is bonded in a single-bond geometry to one P atom. In the third O site, O is bonded in a single-bond geometry to one P atom. In the fourth O site, O is bonded in a single-bond geometry to one P atom. In the fifth O site, O is bonded in a single-bond geometry to one P atom. In the sixth O site, O is bonded in a single-bond geometry to one P atom. In the seventh O site, O is bonded in a single-bond geometry to one P atom. In the eighth O site, O is bonded in a single-bond geometry to one P atom. In the ninth O site, O is bonded in a single-bond geometry to one As atom. In the tenth O site, O is bonded in a single-bond geometry to one As atom. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to one Zn, one Pb, and one Te atom. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to one Zn, one Pb, and one Te atom. In the thirteenth O site, O is bonded in a distorted trigonal planar geometry to one Zn, one Pb, and one Te atom. In the fourteenth O site, O is bonded in a distorted trigonal planar geometry to one Zn, one Pb, and one Te atom. In the fifteenth O site, O is bonded in a distorted trigonal planar geometry to one Zn, one Pb, and one Te atom. In the sixteenth O site, O is bonded in a distorted trigonal planar geometry to one Zn, one Pb, and one Te atom. The O–Zn bond length is 1.96 Å. In the seventeenth O site, O is bonded in a distorted trigonal planar geometry to one Zn, one Pb, and one Te atom. The O–Zn bond length is 1.96 Å. The O–Pb bond length is 2.39 Å. In the eighteenth O site, O is bonded in a distorted trigonal planar geometry to one Zn, one Pb, and one Te atom. In the nineteenth O site, O is bonded in a distorted trigonal planar geometry to one Zn, one Pb, and one Te atom. In the twentieth O site, O is bonded in a distorted trigonal planar geometry to one Zn, one Pb, and one Te atom. In the twenty-first O site, O is bonded in a distorted trigonal planar geometry to one Zn, one Pb, and one Te atom. In the twenty-second O site, O is bonded in a distorted trigonal planar geometry to one Zn, one Pb, and one Te atom. The O–Zn bond length is 1.96 Å. The O–Pb bond length is 2.39 Å. In the twenty-third O site, O is bonded in a distorted trigonal planar geometry to one Zn, one Pb, and one Te atom. In the twenty-fourth O site, O is bonded in a distorted trigonal planar geometry to one Zn, one Pb, and one Te atom. In the twenty-fifth O site, O is bonded in a distorted trigonal planar geometry to one Zn, one Pb, and one Te atom. In the twenty-sixth O site, O is bonded in a distorted trigonal planar geometry to one Zn, one Pb, and one Te atom. The O–Pb bond length is 2.39 Å. In the twenty-seventh O site, O is bonded in a distorted trigonal planar geometry to one Zn, one Pb, and one Te atom. The O–Zn bond length is 1.96 Å. In the twenty-eighth O site, O is bonded in a distorted trigonal planar geometry to one Zn, one Pb, and one Te atom. In the twenty-ninth O site, O is bonded in a distorted trigonal planar geometry to one Zn, one Pb, and one Te atom. In the thirtieth O site, O is bonded in a distorted trigonal planar geometry to one Zn, one Pb, and one Te atom. In the thirty-first O site,