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DOE OSTI2020

Materials Data on Zn(BO3)3 by Materials Project

Zn(BO3)3 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two Zn(BO3)3 ribbons oriented in the (0, 1, 0) direction. Zn is bonded to four O atoms to form distorted ZnO4 trigonal pyramids that share corners with four equivalent BO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.95–2.06 Å. There are two inequivalent B sites. In the first B site, B is bonded to four O atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and corners with two equivalent ZnO4 trigonal pyramids. There are a spread of B–O bond distances ranging from 1.40–1.54 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.33 Å) and one longer (1.55 Å) B–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the second O site, O is bonded in a distorted single-bond geometry to one B atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Zn and one B atom. In the fourth O site, O is bonded in a single-bond geometry to one Zn atom. In the fifth O site, O is bonded in a trigonal planar geometry to one Zn and two equivalent B atoms. In the sixth O site, O is bonded in a distorted single-bond geometry to one B atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbZn4(BO3)3 by Materials Project

RbZn4(BO3)3 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 3.03–3.58 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.97–2.00 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.93–2.02 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.42 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Rb1+, two equivalent Zn2+, and one B3+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Rb1+, two Zn2+, and one B3+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, two Zn2+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+, one Zn2+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KZn4(BO3)3 by Materials Project

KZn4B3O9 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to four O2- atoms. There are two shorter (2.82 Å) and two longer (2.90 Å) K–O bond lengths. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. There is two shorter (1.97 Å) and two longer (1.99 Å) Zn–O bond length. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.93–2.03 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.42 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, two Zn2+, and one B3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Zn2+, and one B3+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Zn2+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsZn4(BO3)3 by Materials Project

CsZn4(BO3)3 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.14–3.58 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.93–2.03 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.97–2.01 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.42 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Cs1+, two Zn2+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cs1+, two equivalent Zn2+, and one B3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+, two Zn2+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+, one Zn2+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn3(BO3)2 by Materials Project

Zn3(BO3)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are six inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.94–2.03 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.94–2.03 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.96–2.01 Å. In the fourth Zn2+ site, Zn2+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.95–2.04 Å. In the fifth Zn2+ site, Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.96–2.01 Å. In the sixth Zn2+ site, Zn2+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.95–2.04 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one B3+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Zn2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Zn2+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Zn2+ and one B3+ atom. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one B3+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one B3+ atom. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one B3+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Zn2+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Zn4(BO3)4 by Materials Project

Li5Zn4(BO3)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four ZnO4 trigonal pyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one ZnO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.90–2.33 Å. In the second Li site, Li is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.98–2.07 Å. In the third Li site, Li is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.89–2.14 Å. In the fourth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four ZnO4 trigonal pyramids, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.87–2.34 Å. In the fifth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with three equivalent ZnO4 trigonal pyramids, and an edgeedge with one ZnO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.90–2.47 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded to four O atoms to form distorted ZnO4 trigonal pyramids that share corners with three equivalent LiO4 tetrahedra, a cornercorner with one ZnO4 trigonal pyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.96–2.33 Å. In the second Zn site, Zn is bonded to four O atoms to form distorted ZnO4 trigonal pyramids that share corners with four LiO4 tetrahedra, a cornercorner with one ZnO4 trigonal pyramid, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one ZnO4 trigonal pyramid. There are a spread of Zn–O bond distances ranging from 1.99–2.22 Å. In the third Zn site, Zn is bonded in a distorted trigonal planar geometry to three O atoms. There are one shorter (2.03 Å) and two longer (2.04 Å) Zn–O bond lengths. In the fourth Zn site, Zn is bonded to four O atoms to form distorted ZnO4 trigonal pyramids that share corners with four LiO4 tetrahedra and an edgeedge with one ZnO4 trigonal pyramid. There are a spread of Zn–O bond distances ranging from 2.00–2.29 Å. There are four inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.39 Å) and two longer (1.40 Å) B–O bond length. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.40 Å) and two longer (1.41 Å) B–O bond length. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.38–1.41 Å. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.39 Å) and two longer (1.40 Å) B–O bond length. There are twelve inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to one Li, two Zn, and one B atom. In the second O site, O is bonded in a 4-coordinate geometry to two Li, one Zn, and one B atom. In the third O site, O is bonded in a distorted trigonal bipyramidal geometry to three Li, one Zn, and one B atom. In the fourth O site, O is bonded to two Li, one Zn, and one B atom to form distorted corner-sharing OLi2ZnB trigonal pyramids. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Zn, and one B atom. In the sixth O site, O is bonded to one Li, two Zn, and one B atom to form distorted corner-sharing OLiZn2B trigonal pyramids. In the seventh O site, O is bonded in a 4-coordinate geometry to one Li, two Zn, and one B atom. In the eighth O site, O is bonded in a 4-coordinate geometry to two Li, one Zn, and one B atom. In the ninth O site, O is bonded in a 5-coordinate geometry to three Li, one Zn, and one B atom. In the tenth O site, O is bonded in a 4-coordinate geometry to two Li, one Zn, and one B atom. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to one Li, one Zn, and one B atom. In the twelfth O site, O is bonded in a 3-coordinate geometry to one Li, one Zn, and one B atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnCu2(BO3)2 by Materials Project

Cu2Zn(BO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with two equivalent CuO5 square pyramids, corners with three equivalent ZnO5 square pyramids, and an edgeedge with one ZnO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.89–2.59 Å. In the second Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–1.98 Å. Zn2+ is bonded to five O2- atoms to form distorted ZnO5 square pyramids that share corners with two equivalent ZnO5 square pyramids, corners with three equivalent CuO5 square pyramids, and an edgeedge with one CuO5 square pyramid. There are a spread of Zn–O bond distances ranging from 2.06–2.15 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.44 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Cu2+ and two equivalent Zn2+ atoms to form corner-sharing OZn2Cu2 tetrahedra. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cu2+, one Zn2+, and one B3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Cu2+, one Zn2+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one Zn2+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu2+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn3Cd3(BO3)4 by Materials Project

Cd3Zn3B4O12 crystallizes in the trigonal R3 space group. The structure is three-dimensional. Cd2+ is bonded to four O2- atoms to form distorted CdO4 tetrahedra that share corners with four equivalent ZnO4 tetrahedra. There are two shorter (2.20 Å) and two longer (2.28 Å) Cd–O bond lengths. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four equivalent CdO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.96–2.03 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cd2+, one Zn2+, and one B3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Cd2+, one Zn2+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cd2+, one Zn2+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cd2+, one Zn2+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn3(BO3)2 by Materials Project

Zn3(BO3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.94–2.03 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.96–2.04 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.96–2.01 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Zn2+ and one B3+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Zn2+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Zn2+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaZn2(BO3)2 by Materials Project

BaZn2(BO3)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.14 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.96–2.01 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.96–2.00 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.43 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.41 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, two Zn2+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+, two equivalent Zn2+, and one B3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one Zn2+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Zn2+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Zn2+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Zn2+, and one B3+ atom.

36 MATERIALS SCIENCE↗